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 = CC([C@]12CC[C@](OO1)(C=C2)C)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 58050
Use id=% instead of esmiles to print other entries.
mformula = C10H16O2
iupac = (1S,4S)-1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene
PubChem = 6430795
PubChem LCSS = 6430795
synonyms = cis-isoascaridole; NSC406266;Boldo ascaridole; ZINC8234321; AKOS006279305; UNII-1718D0GEVJ component MGYMHQJELJYRQS-ZJUUUORDSA-N; 1alpha-Isopropyl-4alpha-methyl-2,3-dioxabicyclo[2.2.2]octa-5-ene; (1S,4S)-1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene
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 = 58050
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-518955-2020-11-8-20:37:6 (download)
lumo-restricted.cube-518955-2020-11-8-20:37:6 (download)
cosmo.xyz-518955-2020-11-8-20:37:6 (download)
mo_orbital_nwchemarrows.out-357426-2021-6-21-18:37:2 (download)
image_resset: api/image_reset/58050
Calculation performed by Eric Bylaska - arrow3.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 120144.400000 seconds (1 days 9 hours 22 minutes 24 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 58050
iupac = (1S,4S)-1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene
mformula = C10H16O2
inchi = InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m1/s1
inchikey = MGYMHQJELJYRQS-ZJUUUORDSA-N
esmiles = CC([C@]12CC[C@](OO1)(C=C2)C)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 = -541.207164 Hartrees
enthalpy correct.= 0.256125 Hartrees
entropy = 103.347 cal/mol-K
solvation energy = -6.797 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.673 kcal/mol
Honig cavity dispersion = 9.066 kcal/mol
ASA solvent accesible surface area = 362.623 Angstrom2
ASA solvent accesible volume = 323.298 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 28
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.53587
2 Stretch C1 H13 1.08921
3 Stretch C1 H14 1.08889
4 Stretch C1 H15 1.09049
5 Stretch C2 C3 1.54457
6 Stretch C2 C12 1.53433
7 Stretch C2 H16 1.09540
8 Stretch C3 C4 1.54306
9 Stretch C3 O8 1.45780
10 Stretch C3 C10 1.51020
11 Stretch C4 C5 1.54763
12 Stretch C4 H17 1.09041
13 Stretch C4 H18 1.08696
14 Stretch C5 C6 1.53805
15 Stretch C5 H19 1.09010
16 Stretch C5 H20 1.08988
17 Stretch C6 O7 1.45917
18 Stretch C6 C9 1.50548
19 Stretch C6 C11 1.51710
20 Stretch C9 C10 1.32809
21 Stretch C9 H21 1.08170
22 Stretch C10 H22 1.08081
23 Stretch C11 H23 1.08882
24 Stretch C11 H24 1.08916
25 Stretch C11 H25 1.09035
26 Stretch C12 H26 1.08971
27 Stretch C12 H27 1.08875
28 Stretch C12 H28 1.09041
29 Bend C2 C1 H13 112.46723
30 Bend C2 C1 H14 110.80233
31 Bend C2 C1 H15 109.90442
32 Bend H13 C1 H14 107.59164
33 Bend H13 C1 H15 107.72562
34 Bend H14 C1 H15 108.19778
35 Bend C1 C2 C3 112.16595
36 Bend C1 C2 C12 110.02220
37 Bend C1 C2 H16 108.04024
38 Bend C3 C2 C12 113.85815
39 Bend C3 C2 H16 104.44892
40 Bend C12 C2 H16 107.91862
41 Bend C2 C3 C4 114.84442
42 Bend C2 C3 O8 105.41929
43 Bend C2 C3 C10 113.52977
44 Bend C4 C3 O8 106.67323
45 Bend C4 C3 C10 108.30383
46 Bend O8 C3 C10 107.58060
47 Bend C3 C4 C5 108.74643
48 Bend C3 C4 H17 109.61634
49 Bend C3 C4 H18 108.90445
50 Bend C5 C4 H17 111.63288
51 Bend C5 C4 H18 110.01259
52 Bend H17 C4 H18 107.88903
53 Bend C4 C5 C6 108.64448
54 Bend C4 C5 H19 111.63402
55 Bend C4 C5 H20 110.74051
56 Bend C6 C5 H19 109.51661
57 Bend C6 C5 H20 108.42827
58 Bend H19 C5 H20 107.82043
59 Bend C5 C6 O7 106.94706
60 Bend C5 C6 C9 108.63742
61 Bend C5 C6 C11 113.93874
62 Bend O7 C6 C9 107.76776
63 Bend O7 C6 C11 104.16345
64 Bend C9 C6 C11 114.83913
65 Bend C6 C9 C10 113.42113
66 Bend C6 C9 H21 121.73959
67 Bend C10 C9 H21 124.81137
68 Bend C3 C10 C9 113.77154
69 Bend C3 C10 H22 121.87404
70 Bend C9 C10 H22 124.32469
71 Bend C6 C11 H23 110.68686
72 Bend C6 C11 H24 110.67668
73 Bend C6 C11 H25 109.59992
74 Bend H23 C11 H24 108.62820
75 Bend H23 C11 H25 108.55455
76 Bend H24 C11 H25 108.63854
77 Bend C2 C12 H26 111.04630
78 Bend C2 C12 H27 112.48779
79 Bend C2 C12 H28 109.69231
80 Bend H26 C12 H27 108.20862
81 Bend H26 C12 H28 107.87904
82 Bend H27 C12 H28 107.35220
83 Dihedral C1 C2 C3 C4 175.78691
84 Dihedral C1 C2 C3 O8 58.67819
85 Dihedral C1 C2 C3 C10 -58.82737
86 Dihedral C1 C2 C12 H26 -67.16349
87 Dihedral C1 C2 C12 H27 171.39305
88 Dihedral C1 C2 C12 H28 51.98687
89 Dihedral C2 C3 C4 C5 -176.41275
90 Dihedral C2 C3 C4 H17 61.29374
91 Dihedral C2 C3 C4 H18 -56.52974
92 Dihedral C2 C3 C10 C9 172.02806
93 Dihedral C2 C3 C10 H22 -6.06917
94 Dihedral C3 C2 C1 H13 53.12495
95 Dihedral C3 C2 C1 H14 -67.33738
96 Dihedral C3 C2 C1 H15 173.13388
97 Dihedral C3 C2 C12 H26 59.72402
98 Dihedral C3 C2 C12 H27 -61.71943
99 Dihedral C3 C2 C12 H28 178.87439
100 Dihedral C3 C4 C5 C6 0.49952
101 Dihedral C3 C4 C5 H19 -120.37243
102 Dihedral C3 C4 C5 H20 119.47996
103 Dihedral C3 C10 C9 C6 0.54265
104 Dihedral C3 C10 C9 H21 -177.55752
105 Dihedral C4 C3 C2 C12 50.02421
106 Dihedral C4 C3 C2 H16 -67.45053
107 Dihedral C4 C3 C10 C9 -59.16361
108 Dihedral C4 C3 C10 H22 122.73916
109 Dihedral C4 C5 C6 O7 59.50840
110 Dihedral C4 C5 C6 C9 -56.55970
111 Dihedral C4 C5 C6 C11 174.03729
112 Dihedral C5 C4 C3 O8 -60.01956
113 Dihedral C5 C4 C3 C10 55.52295
114 Dihedral C5 C6 C9 C10 58.88038
115 Dihedral C5 C6 C9 H21 -122.95373
116 Dihedral C5 C6 C11 H23 -56.88298
117 Dihedral C5 C6 C11 H24 -177.37757
118 Dihedral C5 C6 C11 H25 62.82089
119 Dihedral C6 C5 C4 H17 121.56305
120 Dihedral C6 C5 C4 H18 -118.69255
121 Dihedral C6 C9 C10 H22 178.58605
122 Dihedral O7 C6 C5 H19 -178.32351
123 Dihedral O7 C6 C5 H20 -60.91431
124 Dihedral O7 C6 C9 C10 -56.65714
125 Dihedral O7 C6 C9 H21 121.50875
126 Dihedral O7 C6 C11 H23 59.28187
127 Dihedral O7 C6 C11 H24 -61.21272
128 Dihedral O7 C6 C11 H25 178.98574
129 Dihedral O8 C3 C2 C12 -67.08450
130 Dihedral O8 C3 C2 H16 175.44076
131 Dihedral O8 C3 C4 H17 177.68694
132 Dihedral O8 C3 C4 H18 59.86345
133 Dihedral O8 C3 C10 C9 55.78593
134 Dihedral O8 C3 C10 H22 -122.31130
135 Dihedral C9 C6 C5 H19 65.60838
136 Dihedral C9 C6 C5 H20 -176.98242
137 Dihedral C9 C6 C11 H23 176.90320
138 Dihedral C9 C6 C11 H24 56.40860
139 Dihedral C9 C6 C11 H25 -63.39293
140 Dihedral C10 C3 C2 C12 175.40993
141 Dihedral C10 C3 C2 H16 57.93519
142 Dihedral C10 C3 C4 H17 -66.77055
143 Dihedral C10 C3 C4 H18 175.40596
144 Dihedral C10 C9 C6 C11 -172.21800
145 Dihedral C11 C6 C5 H19 -63.79463
146 Dihedral C11 C6 C5 H20 53.61457
147 Dihedral C11 C6 C9 H21 5.94789
148 Dihedral C12 C2 C1 H13 -179.04602
149 Dihedral C12 C2 C1 H14 60.49165
150 Dihedral C12 C2 C1 H15 -59.03710
151 Dihedral H13 C1 C2 H16 -61.46036
152 Dihedral H14 C1 C2 H16 178.07732
153 Dihedral H15 C1 C2 H16 58.54857
154 Dihedral H16 C2 C12 H26 175.17541
155 Dihedral H16 C2 C12 H27 53.73196
156 Dihedral H16 C2 C12 H28 -65.67422
157 Dihedral H17 C4 C5 H19 0.69111
158 Dihedral H17 C4 C5 H20 -119.45651
159 Dihedral H18 C4 C5 H19 120.43551
160 Dihedral H18 C4 C5 H20 0.28790
161 Dihedral H21 C9 C10 H22 0.48588
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 58050
iupac = (1S,4S)-1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene
mformula = C10H16O2
InChI = InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m1/s1
smiles = CC([C@]12CC[C@](OO1)(C=C2)C)C
esmiles = CC([C@]12CC[C@](OO1)(C=C2)C)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
---------- 64.43 eV
---- ----
---- ----
--- -- ---
---- ----
----------
-- -- -- -
6 - - - -
- - - - --
8 - - - -
10 - - - -
9 - - - -
9 - - - -
8 - - - -
11 - - - -
8 - - - -
11 - - - -
7 - - - -
6 - - - -
- - - - --
6 - - - -
7 - - - -
8 - - - -
10 - - - -
15 - - - -
11 - - - -
8 - - - -
9 - - - -
14 - - - -
13 - - - -
23 - - - -
15 - - - -
12 - - - - LUMO= -0.53 eV
HOMO= -6.65 eV ++++ ++++
7 + + + +
9 + + + +
++ ++ ++ +
++++ ++++
++++ ++++
++++ ++++
+++ ++ +++
++++++++++
++++++++++
-30.59 eV ++++++++++
spin eig occ ---------------------------- restricted -30.59 2.00 restricted -25.67 2.00 restricted -23.36 2.00 restricted -21.62 2.00 restricted -20.75 2.00 restricted -20.30 2.00 restricted -18.75 2.00 restricted -18.68 2.00 restricted -17.16 2.00 restricted -16.62 2.00 restricted -15.89 2.00 restricted -14.65 2.00 restricted -13.59 2.00 restricted -13.34 2.00 restricted -13.18 2.00 restricted -12.52 2.00 restricted -12.11 2.00 restricted -11.95 2.00 restricted -11.53 2.00 restricted -11.45 2.00 restricted -11.32 2.00 restricted -11.04 2.00 restricted -10.67 2.00 restricted -10.43 2.00 restricted -10.31 2.00 restricted -10.02 2.00 restricted -9.94 2.00 restricted -9.56 2.00 restricted -9.34 2.00 restricted -9.09 2.00 restricted -8.82 2.00 restricted -8.79 2.00 restricted -7.50 2.00 restricted -6.65 2.00 restricted -0.53 0.00 restricted -0.29 0.00 restricted -0.21 0.00 restricted 0.24 0.00 restricted 0.25 0.00 restricted 0.33 0.00 restricted 0.63 0.00 restricted 0.71 0.00 restricted 0.83 0.00 restricted 0.98 0.00 restricted 1.05 0.00 restricted 1.30 0.00 restricted 1.49 0.00 restricted 1.58 0.00 restricted 1.63 0.00 restricted 1.69 0.00 restricted 2.05 0.00 restricted 2.10 0.00 restricted 2.21 0.00 restricted 2.38 0.00 restricted 2.44 0.00 restricted 2.61 0.00 restricted 2.80 0.00 restricted 2.89 0.00 restricted 3.04 0.00 restricted 3.15 0.00 restricted 3.33 0.00 restricted 3.40 0.00 restricted 3.50 0.00 restricted 3.52 0.00 restricted 3.55 0.00 restricted 3.65 0.00 restricted 3.79 0.00 restricted 3.90 0.00 restricted 3.91 0.00 restricted 4.05 0.00 restricted 4.14 0.00 restricted 4.15 0.00 restricted 4.19 0.00 restricted 4.24 0.00 restricted 4.38 0.00 restricted 4.49 0.00 restricted 4.58 0.00 restricted 4.69 0.00 restricted 4.79 0.00 restricted 4.85 0.00 restricted 4.92 0.00 restricted 4.96 0.00 restricted 5.00 0.00 restricted 5.27 0.00 restricted 5.34 0.00 restricted 5.56 0.00 restricted 5.70 0.00 restricted 5.74 0.00 restricted 5.87 0.00 restricted 5.97 0.00 restricted 6.10 0.00 restricted 6.23 0.00 restricted 6.43 0.00 restricted 6.64 0.00 restricted 6.85 0.00 restricted 6.98 0.00 restricted 7.15 0.00 restricted 7.36 0.00 restricted 7.37 0.00 restricted 7.52 0.00 restricted 7.75 0.00 restricted 7.80 0.00 restricted 8.15 0.00 restricted 8.21 0.00 restricted 8.26 0.00 restricted 8.62 0.00 restricted 8.66 0.00 restricted 8.89 0.00 restricted 9.04 0.00 restricted 9.07 0.00 restricted 9.15 0.00 restricted 9.24 0.00 restricted 9.43 0.00 restricted 9.54 0.00 restricted 9.80 0.00 restricted 10.10 0.00 restricted 10.16 0.00 restricted 10.34 0.00 restricted 10.51 0.00 restricted 11.07 0.00 restricted 11.28 0.00 restricted 11.68 0.00 restricted 11.88 0.00 restricted 12.07 0.00 restricted 12.36 0.00 restricted 12.38 0.00 restricted 12.62 0.00 restricted 12.91 0.00 restricted 13.11 0.00 restricted 13.17 0.00 restricted 13.62 0.00 restricted 13.67 0.00 restricted 13.93 0.00 restricted 14.09 0.00 restricted 14.15 0.00 restricted 14.38 0.00 restricted 14.71 0.00 restricted 14.84 0.00 restricted 14.89 0.00 restricted 15.02 0.00 restricted 15.23 0.00 restricted 15.27 0.00 restricted 15.37 0.00 restricted 15.61 0.00 restricted 15.67 0.00 restricted 15.85 0.00 restricted 15.88 0.00 restricted 15.98 0.00 restricted 16.15 0.00 restricted 16.23 0.00 restricted 16.45 0.00 restricted 16.74 0.00 restricted 16.80 0.00 restricted 16.89 0.00 restricted 17.22 0.00 restricted 17.42 0.00 restricted 17.46 0.00 restricted 17.75 0.00 restricted 17.82 0.00 restricted 17.87 0.00 restricted 18.06 0.00 restricted 18.42 0.00 restricted 18.57 0.00 restricted 18.78 0.00 restricted 18.92 0.00 restricted 19.03 0.00 restricted 19.14 0.00 restricted 19.42 0.00 restricted 19.77 0.00 restricted 19.86 0.00 restricted 20.09 0.00 restricted 20.32 0.00 restricted 20.81 0.00 restricted 20.93 0.00 restricted 21.24 0.00 restricted 21.61 0.00 restricted 21.80 0.00 restricted 22.23 0.00 restricted 22.71 0.00 restricted 23.08 0.00 restricted 23.21 0.00 restricted 23.70 0.00 restricted 24.00 0.00 restricted 24.32 0.00 restricted 24.56 0.00 restricted 24.92 0.00 restricted 25.39 0.00 restricted 26.01 0.00 restricted 26.20 0.00 restricted 26.47 0.00 restricted 26.84 0.00 restricted 27.41 0.00 restricted 27.55 0.00 restricted 27.97 0.00 restricted 28.38 0.00 restricted 28.55 0.00 restricted 28.66 0.00 restricted 29.08 0.00 restricted 29.47 0.00 restricted 29.86 0.00 restricted 30.04 0.00 restricted 30.16 0.00 restricted 30.34 0.00 restricted 30.52 0.00 restricted 30.63 0.00 restricted 30.80 0.00 restricted 31.15 0.00 restricted 31.30 0.00 restricted 31.48 0.00 restricted 31.72 0.00 restricted 31.82 0.00 restricted 31.95 0.00 restricted 32.28 0.00 restricted 32.43 0.00 restricted 32.85 0.00 restricted 33.01 0.00 restricted 33.27 0.00 restricted 33.51 0.00 restricted 33.64 0.00 restricted 33.92 0.00 restricted 33.98 0.00 restricted 34.22 0.00 restricted 34.46 0.00 restricted 34.56 0.00 restricted 34.93 0.00 restricted 35.11 0.00 restricted 35.17 0.00 restricted 35.41 0.00 restricted 35.60 0.00 restricted 35.65 0.00 restricted 35.94 0.00 restricted 36.11 0.00 restricted 36.21 0.00 restricted 36.36 0.00 restricted 36.69 0.00 restricted 36.83 0.00 restricted 36.98 0.00 restricted 37.13 0.00 restricted 37.66 0.00 restricted 37.92 0.00 restricted 38.00 0.00 restricted 38.26 0.00 restricted 38.37 0.00 restricted 38.66 0.00 restricted 38.77 0.00 restricted 39.08 0.00 restricted 39.29 0.00 restricted 39.55 0.00 restricted 40.01 0.00 restricted 40.07 0.00 restricted 40.40 0.00 restricted 40.55 0.00 restricted 40.84 0.00 restricted 40.89 0.00 restricted 41.05 0.00 restricted 41.28 0.00 restricted 41.39 0.00 restricted 41.55 0.00 restricted 41.78 0.00 restricted 42.26 0.00 restricted 42.40 0.00 restricted 42.45 0.00 restricted 42.88 0.00 restricted 42.94 0.00 restricted 43.21 0.00 restricted 43.33 0.00 restricted 43.56 0.00 restricted 43.84 0.00 restricted 43.93 0.00 restricted 44.09 0.00 restricted 44.43 0.00 restricted 44.52 0.00 restricted 44.84 0.00 restricted 45.19 0.00 restricted 45.36 0.00 restricted 45.76 0.00 restricted 45.86 0.00 restricted 46.11 0.00 restricted 46.80 0.00 restricted 47.20 0.00 restricted 47.28 0.00 restricted 47.39 0.00 restricted 47.98 0.00 restricted 48.38 0.00 restricted 48.90 0.00 restricted 49.35 0.00 restricted 49.62 0.00 restricted 49.84 0.00 restricted 50.41 0.00 restricted 50.82 0.00 restricted 50.86 0.00 restricted 51.71 0.00 restricted 53.55 0.00 restricted 54.06 0.00 restricted 54.31 0.00 restricted 56.68 0.00 restricted 56.87 0.00 restricted 57.43 0.00 restricted 60.68 0.00 restricted 61.24 0.00 restricted 62.20 0.00 restricted 62.68 0.00 restricted 64.43 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 84 Total number of negative frequencies = 0 Number of lowest frequencies = 16 (frequency threshold = 500 ) Exact dos norm = 78.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 77.99 16.00 78.00 50.00 77.94 15.94 78.00 100.00 77.55 15.55 78.00 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 = 152.701 kcal/mol ( 0.243345) vibrational contribution to enthalpy correction = 158.352 kcal/mol ( 0.252350) vibrational contribution to Entropy = 31.878 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 = 0.252354 kcal/mol ( 158.354 kcal/mol)
- model vibrational DOS enthalpy correction = 0.252365 kcal/mol ( 158.361 kcal/mol)
- vibrational DOS Entropy = 0.000051 ( 31.925 cal/mol-k)
- model vibrational DOS Entropy = 0.000051 ( 31.942 cal/mol-k)
- original gas Energy = -541.207164 (-339612.620 kcal/mol)
- original gas Enthalpy = -540.951039 (-339451.900 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -540.951036 (-339451.897 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -540.951025 (-339451.890 kcal/mol, delta= 0.009)
- original gas Entropy = 0.000165 ( 103.347 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000165 ( 103.394 cal/mol-k,delta= 0.047)
- model DOS gas Entropy = 0.000165 ( 103.411 cal/mol-k,delta= 0.064)
- original gas Free Energy = -541.000143 (-339482.712 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -541.000162 (-339482.724 kcal/mol, delta= -0.012)
- model DOS gas Free Energy = -541.000159 (-339482.722 kcal/mol, delta= -0.010)
- original sol Free Energy = -541.010974 (-339489.509 kcal/mol)
- unadjusted DOS sol Free Energy = -541.010993 (-339489.521 kcal/mol)
- model DOS sol Free Energy = -541.010990 (-339489.519 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.252392 kcal/mol ( 158.379 kcal/mol)
- model vibrational DOS enthalpy correction = 0.252457 kcal/mol ( 158.419 kcal/mol)
- vibrational DOS Entropy = 0.000053 ( 33.039 cal/mol-k)
- model vibrational DOS Entropy = 0.000053 ( 33.142 cal/mol-k)
- original gas Energy = -541.207164 (-339612.620 kcal/mol)
- original gas Enthalpy = -540.951039 (-339451.900 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -540.950997 (-339451.873 kcal/mol, delta= 0.026)
- model DOS gas Enthalpy = -540.950933 (-339451.833 kcal/mol, delta= 0.067)
- original gas Entropy = 0.000165 ( 103.347 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000167 ( 104.508 cal/mol-k,delta= 1.161)
- model DOS gas Entropy = 0.000167 ( 104.611 cal/mol-k,delta= 1.264)
- original gas Free Energy = -541.000143 (-339482.712 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -541.000653 (-339483.032 kcal/mol, delta= -0.320)
- model DOS gas Free Energy = -541.000637 (-339483.022 kcal/mol, delta= -0.310)
- original sol Free Energy = -541.010974 (-339489.509 kcal/mol)
- unadjusted DOS sol Free Energy = -541.011484 (-339489.829 kcal/mol)
- model DOS sol Free Energy = -541.011468 (-339489.819 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.252301 kcal/mol ( 158.321 kcal/mol)
- model vibrational DOS enthalpy correction = 0.252813 kcal/mol ( 158.643 kcal/mol)
- vibrational DOS Entropy = 0.000054 ( 33.895 cal/mol-k)
- model vibrational DOS Entropy = 0.000055 ( 34.734 cal/mol-k)
- original gas Energy = -541.207164 (-339612.620 kcal/mol)
- original gas Enthalpy = -540.951039 (-339451.900 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -540.951089 (-339451.930 kcal/mol, delta= -0.031)
- model DOS gas Enthalpy = -540.950577 (-339451.609 kcal/mol, delta= 0.290)
- original gas Entropy = 0.000165 ( 103.347 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000168 ( 105.364 cal/mol-k,delta= 2.017)
- model DOS gas Entropy = 0.000169 ( 106.204 cal/mol-k,delta= 2.857)
- original gas Free Energy = -541.000143 (-339482.712 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -541.001151 (-339483.345 kcal/mol, delta= -0.632)
- model DOS gas Free Energy = -541.001037 (-339483.274 kcal/mol, delta= -0.561)
- original sol Free Energy = -541.010974 (-339489.509 kcal/mol)
- unadjusted DOS sol Free Energy = -541.011982 (-339490.142 kcal/mol)
- model DOS sol Free Energy = -541.011869 (-339490.071 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.766
2 -0.000 0.278
3 -0.000 0.388
4 0.000 1.044
5 0.000 0.552
6 0.000 0.511
7 81.760 0.641
8 126.500 0.515
9 162.680 1.467
10 172.880 1.374
11 211.050 0.020
12 216.140 0.131
13 243.190 0.369
14 268.360 1.399
15 294.540 0.157
16 327.650 0.880
17 350.370 0.759
18 380.560 8.979
19 409.860 2.462
20 451.060 3.050
21 465.140 1.233
22 469.460 1.322
23 539.540 4.956
24 596.800 4.420
25 653.350 6.546
26 675.910 4.523
27 714.940 24.693
28 744.600 12.936
29 807.430 13.093
30 859.180 1.921
31 867.290 10.444
32 898.570 3.380
33 908.330 17.768
34 936.470 3.114
35 941.100 2.007
36 945.900 22.469
37 967.930 2.492
38 975.670 0.642
39 1004.390 2.016
40 1027.770 8.367
41 1065.060 10.144
42 1098.850 2.473
43 1126.770 31.028
44 1147.790 12.398
45 1160.190 4.120
46 1170.890 15.257
47 1196.660 2.092
48 1217.480 2.435
49 1227.590 5.396
50 1267.840 9.913
51 1290.280 1.326
52 1331.790 7.865
53 1347.530 2.891
54 1349.350 2.995
55 1369.880 13.413
56 1411.580 9.636
57 1414.180 2.644
58 1418.250 37.555
59 1431.010 24.858
60 1480.500 3.182
61 1490.240 2.994
62 1498.860 6.879
63 1500.130 4.933
64 1504.370 2.891
65 1506.400 8.195
66 1513.310 8.167
67 1523.300 13.660
68 1672.480 0.610
69 3001.990 23.086
70 3042.480 10.611
71 3045.580 11.576
72 3048.750 3.124
73 3057.710 46.364
74 3061.050 22.779
75 3080.550 8.947
76 3092.500 12.479
77 3097.640 90.136
78 3104.030 8.608
79 3105.690 41.606
80 3110.000 40.259
81 3113.460 2.093
82 3115.890 56.212
83 3176.420 23.053
84 3184.300 15.032
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = MGYMHQJELJYRQS-ZJUUUORDSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
7529 84.907 77.600 69.845 5.042 74.887 AB + CD --> AD + BC "CC(C)[C@]1(O)C=C[C@@](C)(O)CC1 --> CC(C)[C@]12C=C[C@](C)(CC1)OO2 + [H][H]"
7528 -84.907 -77.600 -69.845 -5.042 -74.887 AB + CD --> AD + BC "CC(C)[C@]12C=C[C@](C)(CC1)OO2 + [H][H] --> CC(C)[C@]1(O)C=C[C@@](C)(O)CC1"
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.