3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = CCCCCCCCCCC=C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 60758
Use id=% instead of esmiles to print other entries.
mformula = C12H24
iupac = dodec-1-ene
PubChem = 8183
PubChem LCSS = 8183
cas = 112-41-4
synonyms = 1-DODECENE; Dodec-1-ene; 112-41-4; DODECENE; Adacene 12; n-Dodec-1-ene; Dodecene-1; Dodecylene; alpha-Dodecene; alpha-Dodecylene; .alpha.-Dodecene; UNII-WYE669F3GR; MFCD00008961; NSC 12016; .alpha.-Dodecylene; Neodene 12; Dodecylene .alpha.-; 25378-22-7; WYE669F3GR; CHEBI:89713; 1-Dodecene, 95%; DSSTox_CID_6914; DSSTox_RID_78251; DSSTox_GSID_26914; 1-Dodecene, 93-95%; N-Dodec-1-Ene A-Dodecylene; CAS-112-41-4; HSDB 1076; EINECS 203-968-4; Propene, polymers, tetramer; n-dodecene; 1-dodecen; HSDB 2793; dodec-11-ene; EINECS 246-922-9; ACMC-1C7KA; Tetrapropylene (petroleum); EC 203-968-4; EC 246-922-9; 1-Dodecene (standard material); 1-Dodecene, analytical standard; CHEMBL1872885; DTXSID5026914; NSC12016; ZINC1718715; EINECS 271-215-7; Tox21_201382; Tox21_303303; 1-Dodecene, >=99.0% (GC); 2179AA; ANW-16466; LMFA11000313; NSC-12016; SBB059886; AKOS015904161; MCULE-4843306057; 1-Dodecene, technical, >=90% (GC); NCGC00164290-01; NCGC00164290-02; NCGC00257096-01; NCGC00258933-01; BS-14425; DB-041090; D0974; FT-0607712; S0342; ST51046150; A802575; Q161620; J-002769; UNII-2U283N3346 component CRSBERNSMYQZNG-UHFFFAOYSA-N
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 60758
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-156722-2021-4-17-8:37:3 (download)
lumo-restricted.cube-156722-2021-4-17-8:37:3 (download)
cosmo.xyz-156722-2021-4-17-8:37:3 (download)
mo_orbital_nwchemarrows.out-920257-2021-8-12-11:42:14 (download)
image_resset: api/image_reset/60758
Calculation performed by Eric Bylaska - arrow2.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 150139.800000 seconds (1 days 17 hours 42 minutes 19 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60758
iupac = dodec-1-ene
mformula = C12H24
inchi = InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3
inchikey = CRSBERNSMYQZNG-UHFFFAOYSA-N
esmiles = CCCCCCCCCCC=C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -471.886160 Hartrees
enthalpy correct.= 0.352878 Hartrees
entropy = 125.586 cal/mol-K
solvation energy = -0.125 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 3.225 kcal/mol
Honig cavity dispersion = 11.824 kcal/mol
ASA solvent accesible surface area = 472.973 Angstrom2
ASA solvent accesible volume = 417.640 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 36
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.53056
2 Stretch C1 H13 1.09075
3 Stretch C1 H14 1.09024
4 Stretch C1 H15 1.09212
5 Stretch C2 C3 1.53512
6 Stretch C2 H16 1.09419
7 Stretch C2 H17 1.09285
8 Stretch C3 C4 1.53261
9 Stretch C3 H18 1.09214
10 Stretch C3 H19 1.09558
11 Stretch C4 C5 1.53512
12 Stretch C4 H20 1.09225
13 Stretch C4 H21 1.09540
14 Stretch C5 C6 1.53311
15 Stretch C5 H22 1.09342
16 Stretch C5 H23 1.09441
17 Stretch C6 C7 1.53437
18 Stretch C6 H24 1.09432
19 Stretch C6 H25 1.09328
20 Stretch C7 C8 1.53204
21 Stretch C7 H26 1.09506
22 Stretch C7 H27 1.09391
23 Stretch C8 C9 1.53108
24 Stretch C8 H28 1.09365
25 Stretch C8 H29 1.09347
26 Stretch C9 C10 1.54087
27 Stretch C9 H30 1.09377
28 Stretch C9 H31 1.09352
29 Stretch C10 C11 1.50121
30 Stretch C10 H32 1.09569
31 Stretch C10 H33 1.09198
32 Stretch C11 C12 1.32848
33 Stretch C11 H34 1.08550
34 Stretch C12 H35 1.08355
35 Stretch C12 H36 1.08153
36 Bend C2 C1 H13 111.04558
37 Bend C2 C1 H14 112.05418
38 Bend C2 C1 H15 110.98278
39 Bend H13 C1 H14 107.34988
40 Bend H13 C1 H15 107.59129
41 Bend H14 C1 H15 107.60906
42 Bend C1 C2 C3 114.62875
43 Bend C1 C2 H16 109.44417
44 Bend C1 C2 H17 108.76095
45 Bend C3 C2 H16 109.10693
46 Bend C3 C2 H17 108.58386
47 Bend H16 C2 H17 105.95745
48 Bend C2 C3 C4 114.45542
49 Bend C2 C3 H18 108.39204
50 Bend C2 C3 H19 109.08449
51 Bend C4 C3 H18 109.37442
52 Bend C4 C3 H19 109.10990
53 Bend H18 C3 H19 106.09266
54 Bend C3 C4 C5 114.63011
55 Bend C3 C4 H20 109.31078
56 Bend C3 C4 H21 109.04801
57 Bend C5 C4 H20 108.28483
58 Bend C5 C4 H21 109.15058
59 Bend H20 C4 H21 106.07060
60 Bend C4 C5 C6 114.63242
61 Bend C4 C5 H22 108.84923
62 Bend C4 C5 H23 108.56019
63 Bend C6 C5 H22 110.00714
64 Bend C6 C5 H23 108.39186
65 Bend H22 C5 H23 106.04225
66 Bend C5 C6 C7 114.50610
67 Bend C5 C6 H24 108.43428
68 Bend C5 C6 H25 110.07023
69 Bend C7 C6 H24 108.55672
70 Bend C7 C6 H25 108.87151
71 Bend H24 C6 H25 106.05326
72 Bend C6 C7 C8 114.87631
73 Bend C6 C7 H26 109.20441
74 Bend C6 C7 H27 108.63720
75 Bend C8 C7 H26 109.21152
76 Bend C8 C7 H27 108.55277
77 Bend H26 C7 H27 105.98481
78 Bend C7 C8 C9 112.80570
79 Bend C7 C8 H28 108.76453
80 Bend C7 C8 H29 109.95692
81 Bend C9 C8 H28 109.93980
82 Bend C9 C8 H29 108.88442
83 Bend H28 C8 H29 106.28303
84 Bend C8 C9 C10 114.84042
85 Bend C8 C9 H30 108.77398
86 Bend C8 C9 H31 109.52342
87 Bend C10 C9 H30 108.08594
88 Bend C10 C9 H31 108.95333
89 Bend H30 C9 H31 106.31636
90 Bend C9 C10 C11 114.43968
91 Bend C9 C10 H32 108.38995
92 Bend C9 C10 H33 109.11302
93 Bend C11 C10 H32 109.06835
94 Bend C11 C10 H33 108.95450
95 Bend H32 C10 H33 106.58654
96 Bend C10 C11 C12 124.97339
97 Bend C10 C11 H34 116.55014
98 Bend C12 C11 H34 118.47643
99 Bend C11 C12 H35 121.53255
100 Bend C11 C12 H36 121.66491
101 Bend H35 C12 H36 116.80233
102 Dihedral C1 C2 C3 C4 -67.69868
103 Dihedral C1 C2 C3 H18 169.93906
104 Dihedral C1 C2 C3 H19 54.84282
105 Dihedral C2 C3 C4 C5 178.76715
106 Dihedral C2 C3 C4 H20 57.00661
107 Dihedral C2 C3 C4 H21 -58.54340
108 Dihedral C3 C2 C1 H13 -177.17495
109 Dihedral C3 C2 C1 H14 62.78349
110 Dihedral C3 C2 C1 H15 -57.54517
111 Dihedral C3 C4 C5 C6 67.13887
112 Dihedral C3 C4 C5 H22 -56.52021
113 Dihedral C3 C4 C5 H23 -171.52232
114 Dihedral C4 C3 C2 H16 55.41934
115 Dihedral C4 C3 C2 H17 170.47073
116 Dihedral C4 C5 C6 C7 173.27771
117 Dihedral C4 C5 C6 H24 51.90434
118 Dihedral C4 C5 C6 H25 -63.69753
119 Dihedral C5 C4 C3 H18 -59.40638
120 Dihedral C5 C4 C3 H19 56.23943
121 Dihedral C5 C6 C7 C8 66.66028
122 Dihedral C5 C6 C7 H26 -56.40502
123 Dihedral C5 C6 C7 H27 -171.56985
124 Dihedral C6 C5 C4 H20 -170.54257
125 Dihedral C6 C5 C4 H21 -55.49518
126 Dihedral C6 C7 C8 C9 176.91844
127 Dihedral C6 C7 C8 H28 54.67122
128 Dihedral C6 C7 C8 H29 -61.33094
129 Dihedral C7 C6 C5 H22 -63.68382
130 Dihedral C7 C6 C5 H23 51.84669
131 Dihedral C7 C8 C9 C10 176.89166
132 Dihedral C7 C8 C9 H30 55.64836
133 Dihedral C7 C8 C9 H31 -60.15971
134 Dihedral C8 C7 C6 H24 -172.03361
135 Dihedral C8 C7 C6 H25 -57.00853
136 Dihedral C8 C9 C10 C11 65.37159
137 Dihedral C8 C9 C10 H32 -56.58326
138 Dihedral C8 C9 C10 H33 -172.27862
139 Dihedral C9 C8 C7 H26 -60.02008
140 Dihedral C9 C8 C7 H27 55.10274
141 Dihedral C9 C10 C11 C12 117.37724
142 Dihedral C9 C10 C11 H34 -62.54499
143 Dihedral C10 C9 C8 H28 -61.52387
144 Dihedral C10 C9 C8 H29 54.53714
145 Dihedral C10 C11 C12 H35 0.36052
146 Dihedral C10 C11 C12 H36 -179.81304
147 Dihedral C11 C10 C9 H30 -173.00994
148 Dihedral C11 C10 C9 H31 -57.88222
149 Dihedral C12 C11 C10 H32 -121.03934
150 Dihedral C12 C11 C10 H33 -5.05875
151 Dihedral H13 C1 C2 H16 59.88845
152 Dihedral H13 C1 C2 H17 -55.44094
153 Dihedral H14 C1 C2 H16 -60.15311
154 Dihedral H14 C1 C2 H17 -175.48251
155 Dihedral H15 C1 C2 H16 179.51823
156 Dihedral H15 C1 C2 H17 64.18884
157 Dihedral H16 C2 C3 H18 -66.94292
158 Dihedral H16 C2 C3 H19 177.96084
159 Dihedral H17 C2 C3 H18 48.10846
160 Dihedral H17 C2 C3 H19 -66.98777
161 Dihedral H18 C3 C4 H20 178.83308
162 Dihedral H18 C3 C4 H21 63.28307
163 Dihedral H19 C3 C4 H20 -65.52111
164 Dihedral H19 C3 C4 H21 178.92889
165 Dihedral H20 C4 C5 H22 65.79835
166 Dihedral H20 C4 C5 H23 -49.20376
167 Dihedral H21 C4 C5 H22 -179.15425
168 Dihedral H21 C4 C5 H23 65.84364
169 Dihedral H22 C5 C6 H24 174.94281
170 Dihedral H22 C5 C6 H25 59.34095
171 Dihedral H23 C5 C6 H24 -69.52667
172 Dihedral H23 C5 C6 H25 174.87146
173 Dihedral H24 C6 C7 H26 64.90110
174 Dihedral H24 C6 C7 H27 -50.26374
175 Dihedral H25 C6 C7 H26 179.92617
176 Dihedral H25 C6 C7 H27 64.76134
177 Dihedral H26 C7 C8 H28 177.73270
178 Dihedral H26 C7 C8 H29 61.73055
179 Dihedral H27 C7 C8 H28 -67.14449
180 Dihedral H27 C7 C8 H29 176.85336
181 Dihedral H28 C8 C9 H30 177.23282
182 Dihedral H28 C8 C9 H31 61.42475
183 Dihedral H29 C8 C9 H30 -66.70617
184 Dihedral H29 C8 C9 H31 177.48577
185 Dihedral H30 C9 C10 H32 65.03522
186 Dihedral H30 C9 C10 H33 -50.66015
187 Dihedral H31 C9 C10 H32 -179.83707
188 Dihedral H31 C9 C10 H33 64.46757
189 Dihedral H32 C10 C11 H34 59.03844
190 Dihedral H33 C10 C11 H34 175.01903
191 Dihedral H34 C11 C12 H35 -179.71863
192 Dihedral H34 C11 C12 H36 0.10781
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60758
iupac = dodec-1-ene
mformula = C12H24
InChI = InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3
smiles = CCCCCCCCCCC=C
esmiles = CCCCCCCCCCC=C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 54.79 eV
----------
--- -- ---
-- -- -- -
-- -- -- -
6 - - - -
8 - - - -
8 - - - -
11 - - - -
10 - - - -
10 - - - -
8 - - - -
7 - - - -
9 - - - -
10 - - - -
10 - - - -
7 - - - -
- - - - --
- - - - --
6 - - - -
6 - - - -
6 - - - -
9 - - - -
12 - - - -
13 - - - -
15 - - - -
11 - - - -
8 - - - -
7 - - - -
10 - - - -
13 - - - -
16 - - - -
20 - - - -
19 - - - -
13 - - - -
8 - - - - LUMO= -0.26 eV
HOMO= -7.30 eV ++++++++++
+ + + + ++
8 + + + +
+ + + + ++
+ + + + ++
++++ ++++
+++ ++ +++
++++++++++
++++ ++++
++++ ++++
-22.29 eV ++++ ++++
spin eig occ ---------------------------- restricted -22.29 2.00 restricted -21.98 2.00 restricted -21.43 2.00 restricted -20.68 2.00 restricted -19.83 2.00 restricted -18.79 2.00 restricted -17.95 2.00 restricted -16.78 2.00 restricted -16.26 2.00 restricted -15.70 2.00 restricted -15.18 2.00 restricted -14.94 2.00 restricted -13.12 2.00 restricted -12.72 2.00 restricted -12.54 2.00 restricted -12.43 2.00 restricted -12.25 2.00 restricted -11.77 2.00 restricted -11.54 2.00 restricted -11.31 2.00 restricted -11.05 2.00 restricted -10.71 2.00 restricted -10.45 2.00 restricted -10.22 2.00 restricted -10.07 2.00 restricted -9.81 2.00 restricted -9.42 2.00 restricted -9.40 2.00 restricted -9.19 2.00 restricted -8.93 2.00 restricted -8.83 2.00 restricted -8.72 2.00 restricted -8.50 2.00 restricted -8.40 2.00 restricted -8.33 2.00 restricted -7.30 2.00 restricted -0.26 0.00 restricted -0.14 0.00 restricted 0.04 0.00 restricted 0.09 0.00 restricted 0.10 0.00 restricted 0.26 0.00 restricted 0.44 0.00 restricted 0.47 0.00 restricted 0.75 0.00 restricted 0.81 0.00 restricted 0.91 0.00 restricted 1.09 0.00 restricted 1.12 0.00 restricted 1.21 0.00 restricted 1.29 0.00 restricted 1.45 0.00 restricted 1.54 0.00 restricted 1.70 0.00 restricted 1.76 0.00 restricted 1.92 0.00 restricted 2.04 0.00 restricted 2.18 0.00 restricted 2.20 0.00 restricted 2.43 0.00 restricted 2.50 0.00 restricted 2.65 0.00 restricted 2.82 0.00 restricted 2.87 0.00 restricted 3.03 0.00 restricted 3.05 0.00 restricted 3.15 0.00 restricted 3.20 0.00 restricted 3.24 0.00 restricted 3.29 0.00 restricted 3.33 0.00 restricted 3.43 0.00 restricted 3.48 0.00 restricted 3.58 0.00 restricted 3.60 0.00 restricted 3.66 0.00 restricted 3.72 0.00 restricted 3.78 0.00 restricted 3.82 0.00 restricted 3.92 0.00 restricted 3.96 0.00 restricted 4.09 0.00 restricted 4.15 0.00 restricted 4.20 0.00 restricted 4.31 0.00 restricted 4.36 0.00 restricted 4.38 0.00 restricted 4.43 0.00 restricted 4.53 0.00 restricted 4.62 0.00 restricted 4.74 0.00 restricted 4.91 0.00 restricted 4.94 0.00 restricted 5.00 0.00 restricted 5.05 0.00 restricted 5.12 0.00 restricted 5.27 0.00 restricted 5.41 0.00 restricted 5.43 0.00 restricted 5.62 0.00 restricted 5.67 0.00 restricted 5.69 0.00 restricted 5.81 0.00 restricted 5.89 0.00 restricted 6.02 0.00 restricted 6.09 0.00 restricted 6.27 0.00 restricted 6.39 0.00 restricted 6.49 0.00 restricted 6.51 0.00 restricted 6.60 0.00 restricted 6.69 0.00 restricted 6.81 0.00 restricted 6.95 0.00 restricted 7.01 0.00 restricted 7.18 0.00 restricted 7.38 0.00 restricted 7.49 0.00 restricted 7.52 0.00 restricted 7.73 0.00 restricted 7.84 0.00 restricted 7.98 0.00 restricted 8.14 0.00 restricted 8.21 0.00 restricted 8.37 0.00 restricted 8.44 0.00 restricted 8.61 0.00 restricted 8.74 0.00 restricted 8.84 0.00 restricted 9.02 0.00 restricted 9.13 0.00 restricted 9.21 0.00 restricted 9.34 0.00 restricted 9.52 0.00 restricted 9.69 0.00 restricted 10.01 0.00 restricted 10.20 0.00 restricted 10.37 0.00 restricted 10.54 0.00 restricted 10.92 0.00 restricted 11.26 0.00 restricted 11.45 0.00 restricted 11.63 0.00 restricted 11.78 0.00 restricted 12.13 0.00 restricted 12.19 0.00 restricted 12.57 0.00 restricted 12.61 0.00 restricted 12.74 0.00 restricted 13.05 0.00 restricted 13.27 0.00 restricted 13.44 0.00 restricted 13.62 0.00 restricted 13.78 0.00 restricted 13.90 0.00 restricted 13.99 0.00 restricted 14.25 0.00 restricted 14.36 0.00 restricted 14.44 0.00 restricted 14.60 0.00 restricted 14.63 0.00 restricted 14.70 0.00 restricted 14.99 0.00 restricted 15.03 0.00 restricted 15.12 0.00 restricted 15.20 0.00 restricted 15.36 0.00 restricted 15.45 0.00 restricted 15.52 0.00 restricted 15.69 0.00 restricted 15.75 0.00 restricted 15.88 0.00 restricted 15.91 0.00 restricted 16.04 0.00 restricted 16.13 0.00 restricted 16.21 0.00 restricted 16.34 0.00 restricted 16.38 0.00 restricted 16.54 0.00 restricted 16.56 0.00 restricted 16.62 0.00 restricted 16.76 0.00 restricted 16.81 0.00 restricted 16.88 0.00 restricted 17.14 0.00 restricted 17.26 0.00 restricted 17.34 0.00 restricted 17.47 0.00 restricted 17.67 0.00 restricted 17.89 0.00 restricted 18.02 0.00 restricted 18.04 0.00 restricted 18.18 0.00 restricted 18.32 0.00 restricted 18.44 0.00 restricted 18.59 0.00 restricted 18.66 0.00 restricted 18.95 0.00 restricted 19.11 0.00 restricted 19.16 0.00 restricted 19.23 0.00 restricted 19.46 0.00 restricted 19.62 0.00 restricted 19.68 0.00 restricted 20.00 0.00 restricted 20.06 0.00 restricted 20.17 0.00 restricted 20.38 0.00 restricted 20.56 0.00 restricted 20.86 0.00 restricted 21.06 0.00 restricted 21.09 0.00 restricted 21.52 0.00 restricted 21.69 0.00 restricted 21.85 0.00 restricted 22.44 0.00 restricted 22.73 0.00 restricted 23.05 0.00 restricted 23.17 0.00 restricted 23.24 0.00 restricted 23.66 0.00 restricted 24.06 0.00 restricted 24.21 0.00 restricted 24.51 0.00 restricted 24.97 0.00 restricted 25.17 0.00 restricted 25.36 0.00 restricted 25.54 0.00 restricted 25.71 0.00 restricted 26.39 0.00 restricted 26.71 0.00 restricted 26.81 0.00 restricted 26.99 0.00 restricted 27.67 0.00 restricted 27.94 0.00 restricted 28.18 0.00 restricted 28.42 0.00 restricted 28.79 0.00 restricted 28.87 0.00 restricted 29.06 0.00 restricted 29.49 0.00 restricted 29.62 0.00 restricted 29.64 0.00 restricted 29.73 0.00 restricted 30.13 0.00 restricted 30.46 0.00 restricted 30.48 0.00 restricted 30.54 0.00 restricted 30.83 0.00 restricted 31.16 0.00 restricted 31.28 0.00 restricted 31.41 0.00 restricted 31.71 0.00 restricted 31.76 0.00 restricted 31.97 0.00 restricted 32.01 0.00 restricted 32.17 0.00 restricted 32.31 0.00 restricted 32.48 0.00 restricted 32.65 0.00 restricted 32.81 0.00 restricted 33.03 0.00 restricted 33.19 0.00 restricted 33.29 0.00 restricted 33.40 0.00 restricted 33.78 0.00 restricted 33.94 0.00 restricted 34.15 0.00 restricted 34.20 0.00 restricted 34.41 0.00 restricted 34.57 0.00 restricted 34.62 0.00 restricted 34.88 0.00 restricted 35.06 0.00 restricted 35.34 0.00 restricted 35.57 0.00 restricted 35.66 0.00 restricted 35.87 0.00 restricted 36.07 0.00 restricted 36.23 0.00 restricted 36.48 0.00 restricted 36.72 0.00 restricted 37.01 0.00 restricted 37.18 0.00 restricted 37.20 0.00 restricted 37.49 0.00 restricted 37.58 0.00 restricted 37.97 0.00 restricted 38.05 0.00 restricted 38.47 0.00 restricted 38.65 0.00 restricted 38.73 0.00 restricted 39.00 0.00 restricted 39.13 0.00 restricted 39.21 0.00 restricted 39.48 0.00 restricted 39.51 0.00 restricted 39.65 0.00 restricted 39.84 0.00 restricted 39.98 0.00 restricted 40.21 0.00 restricted 40.33 0.00 restricted 40.48 0.00 restricted 40.49 0.00 restricted 40.75 0.00 restricted 40.81 0.00 restricted 41.05 0.00 restricted 41.09 0.00 restricted 41.27 0.00 restricted 41.48 0.00 restricted 41.65 0.00 restricted 41.76 0.00 restricted 41.79 0.00 restricted 41.97 0.00 restricted 42.23 0.00 restricted 42.36 0.00 restricted 42.48 0.00 restricted 42.59 0.00 restricted 42.75 0.00 restricted 42.86 0.00 restricted 43.04 0.00 restricted 43.31 0.00 restricted 43.46 0.00 restricted 43.57 0.00 restricted 44.14 0.00 restricted 44.29 0.00 restricted 44.40 0.00 restricted 44.56 0.00 restricted 44.74 0.00 restricted 44.83 0.00 restricted 45.02 0.00 restricted 45.22 0.00 restricted 45.51 0.00 restricted 45.66 0.00 restricted 45.96 0.00 restricted 45.99 0.00 restricted 46.47 0.00 restricted 46.57 0.00 restricted 46.95 0.00 restricted 47.20 0.00 restricted 47.47 0.00 restricted 47.57 0.00 restricted 47.74 0.00 restricted 48.22 0.00 restricted 48.39 0.00 restricted 48.63 0.00 restricted 49.34 0.00 restricted 49.86 0.00 restricted 50.17 0.00 restricted 50.86 0.00 restricted 51.19 0.00 restricted 51.70 0.00 restricted 52.38 0.00 restricted 53.00 0.00 restricted 54.02 0.00 restricted 54.79 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 108 Total number of negative frequencies = 0 Number of lowest frequencies = 19 (frequency threshold = 500 ) Exact dos norm = 102.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 101.98 19.00 102.00 50.00 101.45 18.45 102.00 100.00 100.27 17.27 102.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 211.236 kcal/mol ( 0.336627) vibrational contribution to enthalpy correction = 219.065 kcal/mol ( 0.349103) vibrational contribution to Entropy = 51.732 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.349107 kcal/mol ( 219.068 kcal/mol)
- model vibrational DOS enthalpy correction = 0.349127 kcal/mol ( 219.080 kcal/mol)
- vibrational DOS Entropy = 0.000083 ( 51.919 cal/mol-k)
- model vibrational DOS Entropy = 0.000083 ( 51.965 cal/mol-k)
- original gas Energy = -471.886160 (-296113.034 kcal/mol)
- original gas Enthalpy = -471.533282 (-295891.599 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -471.533278 (-295891.597 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -471.533258 (-295891.585 kcal/mol, delta= 0.015)
- original gas Entropy = 0.000200 ( 125.586 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000200 ( 125.773 cal/mol-k,delta= 0.187)
- model DOS gas Entropy = 0.000201 ( 125.819 cal/mol-k,delta= 0.233)
- original gas Free Energy = -471.592952 (-295929.043 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -471.593037 (-295929.096 kcal/mol, delta= -0.053)
- model DOS gas Free Energy = -471.593039 (-295929.097 kcal/mol, delta= -0.055)
- original sol Free Energy = -471.593151 (-295929.168 kcal/mol)
- unadjusted DOS sol Free Energy = -471.593236 (-295929.221 kcal/mol)
- model DOS sol Free Energy = -471.593238 (-295929.223 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.348760 kcal/mol ( 218.850 kcal/mol)
- model vibrational DOS enthalpy correction = 0.349352 kcal/mol ( 219.222 kcal/mol)
- vibrational DOS Entropy = 0.000084 ( 53.023 cal/mol-k)
- model vibrational DOS Entropy = 0.000087 ( 54.478 cal/mol-k)
- original gas Energy = -471.886160 (-296113.034 kcal/mol)
- original gas Enthalpy = -471.533282 (-295891.599 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -471.533625 (-295891.815 kcal/mol, delta= -0.215)
- model DOS gas Enthalpy = -471.533033 (-295891.443 kcal/mol, delta= 0.156)
- original gas Entropy = 0.000200 ( 125.586 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000202 ( 126.877 cal/mol-k,delta= 1.291)
- model DOS gas Entropy = 0.000205 ( 128.332 cal/mol-k,delta= 2.746)
- original gas Free Energy = -471.592952 (-295929.043 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -471.593908 (-295929.643 kcal/mol, delta= -0.600)
- model DOS gas Free Energy = -471.594008 (-295929.705 kcal/mol, delta= -0.663)
- original sol Free Energy = -471.593151 (-295929.168 kcal/mol)
- unadjusted DOS sol Free Energy = -471.594107 (-295929.768 kcal/mol)
- model DOS sol Free Energy = -471.594207 (-295929.831 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.347974 kcal/mol ( 218.357 kcal/mol)
- model vibrational DOS enthalpy correction = 0.349856 kcal/mol ( 219.538 kcal/mol)
- vibrational DOS Entropy = 0.000077 ( 48.499 cal/mol-k)
- model vibrational DOS Entropy = 0.000084 ( 52.861 cal/mol-k)
- original gas Energy = -471.886160 (-296113.034 kcal/mol)
- original gas Enthalpy = -471.533282 (-295891.599 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -471.534411 (-295892.308 kcal/mol, delta= -0.708)
- model DOS gas Enthalpy = -471.532529 (-295891.127 kcal/mol, delta= 0.472)
- original gas Entropy = 0.000200 ( 125.586 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000195 ( 122.352 cal/mol-k,delta= -3.234)
- model DOS gas Entropy = 0.000202 ( 126.715 cal/mol-k,delta= 1.129)
- original gas Free Energy = -471.592952 (-295929.043 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -471.592544 (-295928.787 kcal/mol, delta= 0.256)
- model DOS gas Free Energy = -471.592736 (-295928.907 kcal/mol, delta= 0.136)
- original sol Free Energy = -471.593151 (-295929.168 kcal/mol)
- unadjusted DOS sol Free Energy = -471.592744 (-295928.912 kcal/mol)
- model DOS sol Free Energy = -471.592935 (-295929.032 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.024
2 -0.000 0.007
3 0.000 0.092
4 0.000 0.035
5 0.000 0.067
6 0.000 0.059
7 48.090 0.025
8 51.280 0.012
9 60.240 0.200
10 74.340 0.059
11 97.890 0.030
12 111.040 0.200
13 125.780 0.092
14 134.740 0.050
15 149.460 0.039
16 211.790 0.233
17 216.230 0.075
18 247.460 0.081
19 274.070 0.150
20 292.970 0.193
21 299.790 0.349
22 365.390 0.320
23 397.950 3.885
24 452.930 0.043
25 478.080 1.297
26 557.780 0.228
27 679.790 12.029
28 733.210 3.859
29 747.930 7.066
30 755.760 0.362
31 785.470 1.146
32 808.910 3.915
33 860.700 1.230
34 867.530 1.906
35 885.610 0.123
36 898.970 6.628
37 933.090 1.796
38 948.820 50.129
39 962.190 0.556
40 985.490 1.008
41 1001.390 0.252
42 1032.690 11.919
43 1039.590 1.500
44 1042.130 5.163
45 1056.980 0.567
46 1068.220 0.436
47 1083.100 0.127
48 1092.010 0.904
49 1119.240 1.157
50 1139.760 2.038
51 1161.280 1.494
52 1185.310 0.266
53 1220.960 2.575
54 1254.790 1.063
55 1279.380 3.408
56 1293.170 1.611
57 1299.610 0.032
58 1315.960 1.198
59 1326.060 0.745
60 1332.420 0.042
61 1337.080 2.510
62 1343.400 0.071
63 1353.560 2.451
64 1362.500 0.798
65 1363.080 2.557
66 1382.940 4.823
67 1386.020 2.310
68 1402.570 0.272
69 1404.670 9.789
70 1413.920 2.089
71 1421.780 6.602
72 1464.310 5.947
73 1489.820 1.001
74 1490.980 5.729
75 1491.730 0.036
76 1493.390 9.030
77 1496.340 0.244
78 1496.720 1.384
79 1505.900 1.293
80 1507.740 6.960
81 1511.830 5.255
82 1515.940 7.946
83 1516.400 14.491
84 1693.110 12.885
85 2997.010 1.751
86 3000.770 15.317
87 3003.750 7.326
88 3006.080 20.838
89 3008.760 31.196
90 3010.340 10.070
91 3014.220 30.405
92 3015.820 46.949
93 3019.750 6.653
94 3024.700 36.232
95 3026.460 12.731
96 3031.500 17.109
97 3035.520 0.550
98 3036.460 23.486
99 3039.400 13.363
100 3052.170 51.922
101 3055.800 133.455
102 3057.580 5.470
103 3062.490 199.282
104 3079.840 68.480
105 3090.990 62.054
106 3122.900 6.932
107 3148.510 9.318
108 3201.200 26.540
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = CRSBERNSMYQZNG-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21103 15.907 13.086 0.569 -0.053 0.516 CABD --> AB + CD "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
21102 15.907 13.086 0.569 -0.053 0.516 CABD --> AB + CD "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
21101 15.907 13.086 0.569 -0.053 0.516 CABD --> AB + CD "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
21100 15.907 13.086 0.569 -0.053 0.516 CABD --> AB + CD "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
7015 10.364 7.421 -5.345 0.112 -5.234 CABD --> AB + CD "CCCCCCCCCCCC[C@H](CC)C --> CC(C)C + CCCCCCCCCCC=C"
7014 10.364 7.421 -5.345 0.112 -5.234 CABD --> AB + CD "CCCCCCCCCCCC[C@H](CC)C --> CC(C)C + CCCCCCCCCCC=C"
7013 11.166 7.983 -5.225 0.076 -5.149 CABD --> AB + CD "CCCCCCCCCCC[C@H](CCC)C --> CC(C)C + CCCCCCCCCCC=C"
7012 11.166 7.983 -5.225 0.076 -5.149 CABD --> AB + CD "CCCCCCCCCCC[C@H](CCC)C --> CC(C)C + CCCCCCCCCCC=C"
7011 8.075 5.261 -8.235 0.277 -7.958 CABD --> AB + CD "CCCCCCCC(CCCCCCC)C --> CCCC + CCCCCCCCCCC=C"
7010 8.075 5.261 -8.235 0.277 -7.958 CABD --> AB + CD "CCCCCCCC(CCCCCCC)C --> CCCC + CCCCCCCCCCC=C"
7009 8.075 5.261 -8.235 0.277 -7.958 CABD --> AB + CD "CCCCCCCC(CCCCCCC)C --> CCCC + CCCCCCCCCCC=C"
7008 8.075 5.261 -8.235 0.277 -7.958 CABD --> AB + CD "CCCCCCCC(CCCCCCC)C --> CCCC + CCCCCCCCCCC=C"
7007 7.000 3.854 -9.069 0.160 -8.908 CABD --> AB + CD "CCCCCCCCCCC(CCCC)C --> CC(C)C + CCCCCCCCCCC=C"
7006 7.000 3.854 -9.069 0.160 -8.908 CABD --> AB + CD "CCCCCCCCCCC(CCCC)C --> CC(C)C + CCCCCCCCCCC=C"
7005 7.540 4.744 -8.429 0.252 -8.178 CABD --> AB + CD "CCCCCCCCCCC(CCCC)C --> CCCC + CCCCCCCCCCC=C"
7004 7.540 4.744 -8.429 0.252 -8.178 CABD --> AB + CD "CCCCCCCCCCC(CCCC)C --> CCCC + CCCCCCCCCCC=C"
6802 8.366 5.111 -8.466 0.158 -8.309 CABD --> AB + CD "CCCCCCCCCCCCCC(C)C --> CC(C)C + CCCCCCCCCCC=C"
6801 8.366 5.111 -8.466 0.158 -8.309 CABD --> AB + CD "CCCCCCCCCCCCCC(C)C --> CC(C)C + CCCCCCCCCCC=C"
6786 15.907 13.087 0.567 -0.073 0.493 CABD --> AB + CD "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
6785 15.907 13.087 0.567 -0.073 0.493 CABD --> AB + CD "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
6784 15.907 13.087 0.567 -0.073 0.493 CABD --> AB + CD "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
6783 15.907 13.087 0.567 -0.073 0.493 CABD --> AB + CD "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.