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 = [CH2]OC(=O)[C@H]1[C@@H]2CCCC/C/1=C/[CH][CH][CH][CH]N2 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 62915
Use id=% instead of esmiles to print other entries.
mformula = C14H18N1O2
iupac = [CH2]OC(=O)[C@H]1[C@@H]2CCCC/C/1=C/[CH][CH][CH][CH]N2 anion
PubChem =
PubChem LCSS =
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 = 62915
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-5086-2021-8-10-14:37:6 (download)
lumo-restricted.cube-5086-2021-8-10-14:37:6 (download)
cosmo.xyz-5086-2021-8-10-14:37:6 (download)
mo_orbital_nwchemarrows-2022-1-4-18-28-129420.out-190749-2022-1-4-23:37:2 (download)
image_resset: api/image_reset/62915
Calculation performed by Eric Bylaska - arrow1.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 386747.000000 seconds (4 days 11 hours 25 minutes 47 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 62915
iupac = [CH2]OC(=O)[C@H]1[C@@H]2CCCC/C/1=C/[CH][CH][CH][CH]N2 anion
mformula = C14H18N1O2
inchi = InChI=1S/C14H18NO2/c1-17-14(16)13-11-7-3-2-6-10-15-12(13)9-5-4-8-11/h2-3,6-7,10,12-13,15H,1,4-5,8-9H2/b3-2?,10-6?,11-7-/t12-,13+/m0/s1
inchikey = MGGGPXTZNAGUQT-QKPPNVIRSA-N
esmiles = [CH2]OC(=O)[C@H]1[C@@H]2CCCC/C/1=C/[CH][CH][CH][CH]N2 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -749.638907 Hartrees
enthalpy correct.= 0.310370 Hartrees
entropy = 122.832 cal/mol-K
solvation energy = -66.946 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 3.034 kcal/mol
Honig cavity dispersion = 10.872 kcal/mol
ASA solvent accesible surface area = 434.895 Angstrom2
ASA solvent accesible volume = 394.805 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 35
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 H2 1.09391
2 Stretch C1 H3 1.09636
3 Stretch C1 O4 1.48544
4 Stretch O4 C5 1.29499
5 Stretch C5 O6 1.23194
6 Stretch C5 C7 1.55010
7 Stretch C7 C8 1.57062
8 Stretch C7 C13 1.52703
9 Stretch C7 H20 1.09800
10 Stretch C8 C9 1.53337
11 Stretch C8 N19 1.48705
12 Stretch C8 H21 1.08919
13 Stretch C9 C10 1.53956
14 Stretch C9 H22 1.09489
15 Stretch C9 H23 1.09292
16 Stretch C10 C11 1.53876
17 Stretch C10 H24 1.09438
18 Stretch C10 H25 1.09355
19 Stretch C11 C12 1.54762
20 Stretch C11 H26 1.09334
21 Stretch C11 H27 1.09279
22 Stretch C12 C13 1.52662
23 Stretch C12 H28 1.09075
24 Stretch C12 H29 1.09579
25 Stretch C13 C14 1.34906
26 Stretch C14 C15 1.48088
27 Stretch C14 H30 1.09231
28 Stretch C15 C16 1.35416
29 Stretch C15 H31 1.08754
30 Stretch C16 C17 1.45778
31 Stretch C16 H32 1.08688
32 Stretch C17 C18 1.34723
33 Stretch C17 H33 1.08599
34 Stretch C18 N19 1.37200
35 Stretch C18 H34 1.07654
36 Stretch N19 H35 1.00894
37 Bend H2 C1 H3 109.11444
38 Bend H2 C1 O4 106.98083
39 Bend H3 C1 O4 102.11767
40 Bend C1 O4 C5 121.93765
41 Bend O4 C5 O6 126.94016
42 Bend O4 C5 C7 111.22881
43 Bend O6 C5 C7 121.32681
44 Bend C5 C7 C8 112.47117
45 Bend C5 C7 C13 116.61366
46 Bend C5 C7 H20 100.94724
47 Bend C8 C7 C13 116.64384
48 Bend C8 C7 H20 102.60055
49 Bend C13 C7 H20 104.70673
50 Bend C7 C8 C9 112.50059
51 Bend C7 C8 N19 115.12540
52 Bend C7 C8 H21 104.11311
53 Bend C9 C8 N19 108.37956
54 Bend C9 C8 H21 108.67330
55 Bend N19 C8 H21 107.72047
56 Bend C8 C9 C10 116.86528
57 Bend C8 C9 H22 107.72016
58 Bend C8 C9 H23 108.15527
59 Bend C10 C9 H22 109.45093
60 Bend C10 C9 H23 108.19697
61 Bend H22 C9 H23 105.91675
62 Bend C9 C10 C11 113.98107
63 Bend C9 C10 H24 110.67451
64 Bend C9 C10 H25 107.62377
65 Bend C11 C10 H24 109.76096
66 Bend C11 C10 H25 108.44921
67 Bend H24 C10 H25 105.99442
68 Bend C10 C11 C12 116.56635
69 Bend C10 C11 H26 109.03412
70 Bend C10 C11 H27 107.95609
71 Bend C12 C11 H26 107.33493
72 Bend C12 C11 H27 109.93845
73 Bend H26 C11 H27 105.45405
74 Bend C11 C12 C13 116.72098
75 Bend C11 C12 H28 108.74061
76 Bend C11 C12 H29 107.60455
77 Bend C13 C12 H28 108.69919
78 Bend C13 C12 H29 108.25622
79 Bend H28 C12 H29 106.34288
80 Bend C7 C13 C12 112.50911
81 Bend C7 C13 C14 131.27640
82 Bend C12 C13 C14 115.96688
83 Bend C13 C14 C15 140.17186
84 Bend C13 C14 H30 112.14472
85 Bend C15 C14 H30 107.67149
86 Bend C14 C15 C16 128.85553
87 Bend C14 C15 H31 112.54949
88 Bend C16 C15 H31 116.81755
89 Bend C15 C16 C17 120.21624
90 Bend C15 C16 H32 118.05897
91 Bend C17 C16 H32 121.69115
92 Bend C16 C17 C18 112.76215
93 Bend C16 C17 H33 121.20725
94 Bend C18 C17 H33 123.69477
95 Bend C17 C18 N19 132.43340
96 Bend C17 C18 H34 115.24036
97 Bend N19 C18 H34 112.14802
98 Bend C8 N19 C18 113.35998
99 Bend C8 N19 H35 112.35916
100 Bend C18 N19 H35 112.99714
101 Dihedral C1 O4 C5 O6 8.88295
102 Dihedral C1 O4 C5 C7 -162.98189
103 Dihedral H2 C1 O4 C5 -33.58864
104 Dihedral H3 C1 O4 C5 -148.15511
105 Dihedral O4 C5 C7 C8 -175.83081
106 Dihedral O4 C5 C7 C13 -37.23590
107 Dihedral O4 C5 C7 H20 75.47854
108 Dihedral C5 C7 C8 C9 -150.65364
109 Dihedral C5 C7 C8 N19 84.51101
110 Dihedral C5 C7 C8 H21 -33.17062
111 Dihedral C5 C7 C13 C12 132.82938
112 Dihedral C5 C7 C13 C14 -41.10950
113 Dihedral O6 C5 C7 C8 11.77780
114 Dihedral O6 C5 C7 C13 150.37272
115 Dihedral O6 C5 C7 H20 -96.91285
116 Dihedral C7 C8 C9 C10 -50.86435
117 Dihedral C7 C8 C9 H22 -174.48856
118 Dihedral C7 C8 C9 H23 71.44705
119 Dihedral C7 C8 N19 C18 -17.95138
120 Dihedral C7 C8 N19 H35 111.67842
121 Dihedral C7 C13 C12 C11 43.05156
122 Dihedral C7 C13 C12 H28 166.42736
123 Dihedral C7 C13 C12 H29 -78.45611
124 Dihedral C7 C13 C14 C15 -8.10088
125 Dihedral C7 C13 C14 H30 170.41757
126 Dihedral C8 C7 C13 C12 -90.30956
127 Dihedral C8 C7 C13 C14 95.75157
128 Dihedral C8 C9 C10 C11 71.89911
129 Dihedral C8 C9 C10 H24 -52.39013
130 Dihedral C8 C9 C10 H25 -167.78736
131 Dihedral C8 N19 C18 C17 142.68986
132 Dihedral C8 N19 C18 H34 -32.11197
133 Dihedral C9 C8 C7 C13 70.76479
134 Dihedral C9 C8 C7 H20 -43.01329
135 Dihedral C9 C8 N19 C18 -144.90940
136 Dihedral C9 C8 N19 H35 -15.27959
137 Dihedral C9 C10 C11 C12 -84.65820
138 Dihedral C9 C10 C11 H26 153.68002
139 Dihedral C9 C10 C11 H27 39.59369
140 Dihedral C10 C9 C8 N19 77.59223
141 Dihedral C10 C9 C8 H21 -165.60971
142 Dihedral C10 C11 C12 C13 32.97620
143 Dihedral C10 C11 C12 H28 -90.37828
144 Dihedral C10 C11 C12 H29 154.82558
145 Dihedral C11 C10 C9 H22 -165.36680
146 Dihedral C11 C10 C9 H23 -50.39063
147 Dihedral C11 C12 C13 C14 -142.01223
148 Dihedral C12 C11 C10 H24 40.11997
149 Dihedral C12 C11 C10 H25 155.49230
150 Dihedral C12 C13 C7 H20 22.27360
151 Dihedral C12 C13 C14 C15 178.12790
152 Dihedral C12 C13 C14 H30 -3.35364
153 Dihedral C13 C7 C8 N19 -54.07056
154 Dihedral C13 C7 C8 H21 -171.75220
155 Dihedral C13 C12 C11 H26 155.52758
156 Dihedral C13 C12 C11 H27 -90.25682
157 Dihedral C13 C14 C15 C16 -66.04383
158 Dihedral C13 C14 C15 H31 129.84123
159 Dihedral C14 C13 C7 H20 -151.66527
160 Dihedral C14 C13 C12 H28 -18.63644
161 Dihedral C14 C13 C12 H29 96.48010
162 Dihedral C14 C15 C16 C17 17.52738
163 Dihedral C14 C15 C16 H32 -160.39874
164 Dihedral C15 C16 C17 C18 42.26913
165 Dihedral C15 C16 C17 H33 -120.98446
166 Dihedral C16 C15 C14 H30 115.39638
167 Dihedral C16 C17 C18 N19 -148.57863
168 Dihedral C16 C17 C18 H34 26.09822
169 Dihedral C17 C16 C15 H31 -178.92671
170 Dihedral C17 C18 N19 H35 13.38382
171 Dihedral C18 C17 C16 H32 -139.88175
172 Dihedral C18 N19 C8 H21 97.68056
173 Dihedral N19 C8 C7 H20 -167.84864
174 Dihedral N19 C8 C9 H22 -46.03198
175 Dihedral N19 C8 C9 H23 -160.09637
176 Dihedral N19 C18 C17 H33 14.19166
177 Dihedral H20 C7 C8 H21 74.46972
178 Dihedral H21 C8 C9 H22 70.76608
179 Dihedral H21 C8 C9 H23 -43.29831
180 Dihedral H21 C8 N19 H35 -132.68964
181 Dihedral H22 C9 C10 H24 70.34396
182 Dihedral H22 C9 C10 H25 -45.05327
183 Dihedral H23 C9 C10 H24 -174.67988
184 Dihedral H23 C9 C10 H25 69.92289
185 Dihedral H24 C10 C11 H26 -81.54181
186 Dihedral H24 C10 C11 H27 164.37186
187 Dihedral H25 C10 C11 H26 33.83052
188 Dihedral H25 C10 C11 H27 -80.25581
189 Dihedral H26 C11 C12 H28 32.17309
190 Dihedral H26 C11 C12 H29 -82.62305
191 Dihedral H27 C11 C12 H28 146.38870
192 Dihedral H27 C11 C12 H29 31.59256
193 Dihedral H30 C14 C15 H31 -48.71856
194 Dihedral H31 C15 C16 H32 3.14718
195 Dihedral H32 C16 C17 H33 56.86467
196 Dihedral H33 C17 C18 H34 -171.13149
197 Dihedral H34 C18 N19 H35 -161.41801
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 62915
iupac = [CH2]OC(=O)[C@H]1[C@@H]2CCCC/C/1=C/[CH][CH][CH][CH]N2 anion
mformula = C14H18N1O2
InChI = InChI=1S/C14H18NO2/c1-17-14(16)13-11-7-3-2-6-10-15-12(13)9-5-4-8-11/h2-3,6-7,10,12-13,15H,1,4-5,8-9H2/b3-2?,10-6?,11-7-/t12-,13+/m0/s1
smiles = [CH2]OC(=O)[C@H]1[C@@H]2CCCC/C/1=C/[CH][CH][CH][CH]N2
esmiles = [CH2]OC(=O)[C@H]1[C@@H]2CCCC/C/1=C/[CH][CH][CH][CH]N2 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 68.00 eV
---- ----
----------
---- ----
----------
--- -- ---
-- -- -- -
-- -- -- -
- - - - --
8 - - - -
7 - - - -
8 - - - -
10 - - - -
12 - - - -
14 - - - -
11 - - - -
12 - - - -
13 - - - -
12 - - - -
10 - - - -
7 - - - -
9 - - - -
9 - - - -
9 - - - -
13 - - - -
17 - - - -
17 - - - -
14 - - - -
10 - - - -
16 - - - -
17 - - - -
20 - - - -
27 - - - -
17 - - - -
13 - - - - LUMO= -0.91 eV
HOMO= -4.50 eV ++++++++++
++++ ++++
+ + + + ++
10 + + + +
8 + + + +
+ + + + ++
+++ ++ +++
++ ++ ++ +
++++ ++++
+++ ++ +++
++++++++++
++++++++++
-29.91 eV ++++++++++
spin eig occ ---------------------------- restricted -29.91 2.00 restricted -27.51 2.00 restricted -25.64 2.00 restricted -22.83 2.00 restricted -22.37 2.00 restricted -21.25 2.00 restricted -20.88 2.00 restricted -20.18 2.00 restricted -18.89 2.00 restricted -18.76 2.00 restricted -17.88 2.00 restricted -16.98 2.00 restricted -16.28 2.00 restricted -15.84 2.00 restricted -15.15 2.00 restricted -14.73 2.00 restricted -14.21 2.00 restricted -13.88 2.00 restricted -13.29 2.00 restricted -13.07 2.00 restricted -12.92 2.00 restricted -12.67 2.00 restricted -12.52 2.00 restricted -12.30 2.00 restricted -12.04 2.00 restricted -11.82 2.00 restricted -11.54 2.00 restricted -11.23 2.00 restricted -10.85 2.00 restricted -10.60 2.00 restricted -10.24 2.00 restricted -10.11 2.00 restricted -9.92 2.00 restricted -9.68 2.00 restricted -9.50 2.00 restricted -9.09 2.00 restricted -9.01 2.00 restricted -8.95 2.00 restricted -8.82 2.00 restricted -8.73 2.00 restricted -8.56 2.00 restricted -7.83 2.00 restricted -7.61 2.00 restricted -6.51 2.00 restricted -5.58 2.00 restricted -4.50 2.00 restricted -0.91 0.00 restricted -0.22 0.00 restricted -0.17 0.00 restricted -0.01 0.00 restricted 0.07 0.00 restricted 0.14 0.00 restricted 0.28 0.00 restricted 0.52 0.00 restricted 0.59 0.00 restricted 0.65 0.00 restricted 0.68 0.00 restricted 0.85 0.00 restricted 1.00 0.00 restricted 1.15 0.00 restricted 1.28 0.00 restricted 1.34 0.00 restricted 1.40 0.00 restricted 1.55 0.00 restricted 1.65 0.00 restricted 1.75 0.00 restricted 1.88 0.00 restricted 2.18 0.00 restricted 2.24 0.00 restricted 2.33 0.00 restricted 2.41 0.00 restricted 2.58 0.00 restricted 2.65 0.00 restricted 2.80 0.00 restricted 2.87 0.00 restricted 3.03 0.00 restricted 3.08 0.00 restricted 3.15 0.00 restricted 3.18 0.00 restricted 3.24 0.00 restricted 3.36 0.00 restricted 3.42 0.00 restricted 3.47 0.00 restricted 3.55 0.00 restricted 3.58 0.00 restricted 3.65 0.00 restricted 3.68 0.00 restricted 3.75 0.00 restricted 3.87 0.00 restricted 3.91 0.00 restricted 4.06 0.00 restricted 4.12 0.00 restricted 4.17 0.00 restricted 4.24 0.00 restricted 4.34 0.00 restricted 4.36 0.00 restricted 4.46 0.00 restricted 4.60 0.00 restricted 4.66 0.00 restricted 4.71 0.00 restricted 4.87 0.00 restricted 4.92 0.00 restricted 4.96 0.00 restricted 5.14 0.00 restricted 5.18 0.00 restricted 5.24 0.00 restricted 5.30 0.00 restricted 5.45 0.00 restricted 5.51 0.00 restricted 5.68 0.00 restricted 5.75 0.00 restricted 5.85 0.00 restricted 5.90 0.00 restricted 6.09 0.00 restricted 6.11 0.00 restricted 6.28 0.00 restricted 6.32 0.00 restricted 6.38 0.00 restricted 6.57 0.00 restricted 6.69 0.00 restricted 6.78 0.00 restricted 6.88 0.00 restricted 6.99 0.00 restricted 7.10 0.00 restricted 7.33 0.00 restricted 7.35 0.00 restricted 7.44 0.00 restricted 7.56 0.00 restricted 7.61 0.00 restricted 7.73 0.00 restricted 7.76 0.00 restricted 7.86 0.00 restricted 7.90 0.00 restricted 8.20 0.00 restricted 8.34 0.00 restricted 8.43 0.00 restricted 8.53 0.00 restricted 8.58 0.00 restricted 8.70 0.00 restricted 8.83 0.00 restricted 9.07 0.00 restricted 9.11 0.00 restricted 9.21 0.00 restricted 9.37 0.00 restricted 9.53 0.00 restricted 9.55 0.00 restricted 9.64 0.00 restricted 9.87 0.00 restricted 9.96 0.00 restricted 10.27 0.00 restricted 10.34 0.00 restricted 10.43 0.00 restricted 10.55 0.00 restricted 10.77 0.00 restricted 10.79 0.00 restricted 11.04 0.00 restricted 11.08 0.00 restricted 11.36 0.00 restricted 11.74 0.00 restricted 12.00 0.00 restricted 12.02 0.00 restricted 12.29 0.00 restricted 12.37 0.00 restricted 12.61 0.00 restricted 12.68 0.00 restricted 12.76 0.00 restricted 13.21 0.00 restricted 13.38 0.00 restricted 13.45 0.00 restricted 13.53 0.00 restricted 13.57 0.00 restricted 13.78 0.00 restricted 13.92 0.00 restricted 14.09 0.00 restricted 14.26 0.00 restricted 14.38 0.00 restricted 14.57 0.00 restricted 14.63 0.00 restricted 14.70 0.00 restricted 15.03 0.00 restricted 15.13 0.00 restricted 15.18 0.00 restricted 15.31 0.00 restricted 15.53 0.00 restricted 15.58 0.00 restricted 15.69 0.00 restricted 15.78 0.00 restricted 15.88 0.00 restricted 16.14 0.00 restricted 16.18 0.00 restricted 16.21 0.00 restricted 16.44 0.00 restricted 16.52 0.00 restricted 16.57 0.00 restricted 16.77 0.00 restricted 16.78 0.00 restricted 16.91 0.00 restricted 17.07 0.00 restricted 17.14 0.00 restricted 17.28 0.00 restricted 17.49 0.00 restricted 17.52 0.00 restricted 17.59 0.00 restricted 17.70 0.00 restricted 17.73 0.00 restricted 17.90 0.00 restricted 17.99 0.00 restricted 18.07 0.00 restricted 18.20 0.00 restricted 18.54 0.00 restricted 18.58 0.00 restricted 18.70 0.00 restricted 18.88 0.00 restricted 18.98 0.00 restricted 19.12 0.00 restricted 19.32 0.00 restricted 19.36 0.00 restricted 19.40 0.00 restricted 19.60 0.00 restricted 19.70 0.00 restricted 19.91 0.00 restricted 20.02 0.00 restricted 20.09 0.00 restricted 20.29 0.00 restricted 20.34 0.00 restricted 20.84 0.00 restricted 20.91 0.00 restricted 21.11 0.00 restricted 21.31 0.00 restricted 21.47 0.00 restricted 21.89 0.00 restricted 22.00 0.00 restricted 22.08 0.00 restricted 22.29 0.00 restricted 22.63 0.00 restricted 23.01 0.00 restricted 23.14 0.00 restricted 23.46 0.00 restricted 23.60 0.00 restricted 23.84 0.00 restricted 24.09 0.00 restricted 24.37 0.00 restricted 24.64 0.00 restricted 24.90 0.00 restricted 25.00 0.00 restricted 25.53 0.00 restricted 25.66 0.00 restricted 25.93 0.00 restricted 26.05 0.00 restricted 26.19 0.00 restricted 26.32 0.00 restricted 26.53 0.00 restricted 26.74 0.00 restricted 26.95 0.00 restricted 27.39 0.00 restricted 27.59 0.00 restricted 27.82 0.00 restricted 28.06 0.00 restricted 28.15 0.00 restricted 28.50 0.00 restricted 28.66 0.00 restricted 29.07 0.00 restricted 29.23 0.00 restricted 29.35 0.00 restricted 29.63 0.00 restricted 29.70 0.00 restricted 30.01 0.00 restricted 30.23 0.00 restricted 30.54 0.00 restricted 30.60 0.00 restricted 30.98 0.00 restricted 31.12 0.00 restricted 31.23 0.00 restricted 31.36 0.00 restricted 31.61 0.00 restricted 31.76 0.00 restricted 31.91 0.00 restricted 32.11 0.00 restricted 32.29 0.00 restricted 32.31 0.00 restricted 32.42 0.00 restricted 32.52 0.00 restricted 32.81 0.00 restricted 33.05 0.00 restricted 33.09 0.00 restricted 33.11 0.00 restricted 33.51 0.00 restricted 33.58 0.00 restricted 33.76 0.00 restricted 33.96 0.00 restricted 34.11 0.00 restricted 34.31 0.00 restricted 34.62 0.00 restricted 34.73 0.00 restricted 34.88 0.00 restricted 34.99 0.00 restricted 35.10 0.00 restricted 35.33 0.00 restricted 35.47 0.00 restricted 35.61 0.00 restricted 35.76 0.00 restricted 35.91 0.00 restricted 36.10 0.00 restricted 36.34 0.00 restricted 36.51 0.00 restricted 36.61 0.00 restricted 36.67 0.00 restricted 36.79 0.00 restricted 37.18 0.00 restricted 37.20 0.00 restricted 37.37 0.00 restricted 37.54 0.00 restricted 37.67 0.00 restricted 37.76 0.00 restricted 38.21 0.00 restricted 38.23 0.00 restricted 38.40 0.00 restricted 38.58 0.00 restricted 38.65 0.00 restricted 39.04 0.00 restricted 39.15 0.00 restricted 39.38 0.00 restricted 39.52 0.00 restricted 39.70 0.00 restricted 39.86 0.00 restricted 40.09 0.00 restricted 40.12 0.00 restricted 40.36 0.00 restricted 40.50 0.00 restricted 40.62 0.00 restricted 40.75 0.00 restricted 40.92 0.00 restricted 40.98 0.00 restricted 41.11 0.00 restricted 41.23 0.00 restricted 41.47 0.00 restricted 41.56 0.00 restricted 41.63 0.00 restricted 41.95 0.00 restricted 42.11 0.00 restricted 42.39 0.00 restricted 42.52 0.00 restricted 42.58 0.00 restricted 42.70 0.00 restricted 42.73 0.00 restricted 43.08 0.00 restricted 43.17 0.00 restricted 43.26 0.00 restricted 43.45 0.00 restricted 43.69 0.00 restricted 43.86 0.00 restricted 44.01 0.00 restricted 44.22 0.00 restricted 44.53 0.00 restricted 44.69 0.00 restricted 45.06 0.00 restricted 45.20 0.00 restricted 45.44 0.00 restricted 45.80 0.00 restricted 46.03 0.00 restricted 46.17 0.00 restricted 46.38 0.00 restricted 46.61 0.00 restricted 47.03 0.00 restricted 47.46 0.00 restricted 47.61 0.00 restricted 47.91 0.00 restricted 48.29 0.00 restricted 48.50 0.00 restricted 48.55 0.00 restricted 49.08 0.00 restricted 49.22 0.00 restricted 49.77 0.00 restricted 49.88 0.00 restricted 50.11 0.00 restricted 50.77 0.00 restricted 50.82 0.00 restricted 51.01 0.00 restricted 51.38 0.00 restricted 51.76 0.00 restricted 52.08 0.00 restricted 52.49 0.00 restricted 52.79 0.00 restricted 53.24 0.00 restricted 53.70 0.00 restricted 54.34 0.00 restricted 54.97 0.00 restricted 55.35 0.00 restricted 56.17 0.00 restricted 56.43 0.00 restricted 56.95 0.00 restricted 57.60 0.00 restricted 58.00 0.00 restricted 58.56 0.00 restricted 59.26 0.00 restricted 61.08 0.00 restricted 61.45 0.00 restricted 63.19 0.00 restricted 65.86 0.00 restricted 66.85 0.00 restricted 68.00 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 105 Total number of negative frequencies = 0 Number of lowest frequencies = 20 (frequency threshold = 500 ) Exact dos norm = 99.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 98.99 19.99 99.00 50.00 98.65 19.65 99.00 100.00 97.93 18.93 99.00 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 = 184.391 kcal/mol ( 0.293846) vibrational contribution to enthalpy correction = 192.391 kcal/mol ( 0.306594) vibrational contribution to Entropy = 48.194 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 = 0.306599 kcal/mol ( 192.394 kcal/mol)
- model vibrational DOS enthalpy correction = 0.306605 kcal/mol ( 192.398 kcal/mol)
- vibrational DOS Entropy = 0.000077 ( 48.368 cal/mol-k)
- model vibrational DOS Entropy = 0.000077 ( 48.379 cal/mol-k)
- original gas Energy = -749.638907 (-470405.513 kcal/mol)
- original gas Enthalpy = -749.328537 (-470210.752 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -749.328533 (-470210.750 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -749.328527 (-470210.746 kcal/mol, delta= 0.007)
- original gas Entropy = 0.000196 ( 122.832 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000196 ( 123.006 cal/mol-k,delta= 0.174)
- model DOS gas Entropy = 0.000196 ( 123.017 cal/mol-k,delta= 0.185)
- original gas Free Energy = -749.386899 (-470247.375 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -749.386977 (-470247.424 kcal/mol, delta= -0.049)
- model DOS gas Free Energy = -749.386976 (-470247.423 kcal/mol, delta= -0.049)
- original sol Free Energy = -749.493583 (-470314.320 kcal/mol)
- unadjusted DOS sol Free Energy = -749.493661 (-470314.369 kcal/mol)
- model DOS sol Free Energy = -749.493661 (-470314.369 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.306423 kcal/mol ( 192.283 kcal/mol)
- model vibrational DOS enthalpy correction = 0.306809 kcal/mol ( 192.525 kcal/mol)
- vibrational DOS Entropy = 0.000078 ( 48.890 cal/mol-k)
- model vibrational DOS Entropy = 0.000079 ( 49.636 cal/mol-k)
- original gas Energy = -749.638907 (-470405.513 kcal/mol)
- original gas Enthalpy = -749.328537 (-470210.752 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -749.328709 (-470210.860 kcal/mol, delta= -0.108)
- model DOS gas Enthalpy = -749.328323 (-470210.618 kcal/mol, delta= 0.134)
- original gas Entropy = 0.000196 ( 122.832 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000197 ( 123.528 cal/mol-k,delta= 0.696)
- model DOS gas Entropy = 0.000198 ( 124.274 cal/mol-k,delta= 1.442)
- original gas Free Energy = -749.386899 (-470247.375 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -749.387401 (-470247.690 kcal/mol, delta= -0.315)
- model DOS gas Free Energy = -749.387370 (-470247.670 kcal/mol, delta= -0.295)
- original sol Free Energy = -749.493583 (-470314.320 kcal/mol)
- unadjusted DOS sol Free Energy = -749.494085 (-470314.635 kcal/mol)
- model DOS sol Free Energy = -749.494054 (-470314.616 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.306113 kcal/mol ( 192.089 kcal/mol)
- model vibrational DOS enthalpy correction = 0.307298 kcal/mol ( 192.833 kcal/mol)
- vibrational DOS Entropy = 0.000076 ( 47.851 cal/mol-k)
- model vibrational DOS Entropy = 0.000080 ( 50.108 cal/mol-k)
- original gas Energy = -749.638907 (-470405.513 kcal/mol)
- original gas Enthalpy = -749.328537 (-470210.752 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -749.329018 (-470211.054 kcal/mol, delta= -0.302)
- model DOS gas Enthalpy = -749.327833 (-470210.311 kcal/mol, delta= 0.442)
- original gas Entropy = 0.000196 ( 122.832 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000195 ( 122.488 cal/mol-k,delta= -0.344)
- model DOS gas Entropy = 0.000199 ( 124.745 cal/mol-k,delta= 1.913)
- original gas Free Energy = -749.386899 (-470247.375 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -749.387217 (-470247.574 kcal/mol, delta= -0.200)
- model DOS gas Free Energy = -749.387104 (-470247.504 kcal/mol, delta= -0.129)
- original sol Free Energy = -749.493583 (-470314.320 kcal/mol)
- unadjusted DOS sol Free Energy = -749.493901 (-470314.520 kcal/mol)
- model DOS sol Free Energy = -749.493788 (-470314.449 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.505
2 -0.000 1.134
3 -0.000 6.069
4 0.000 3.042
5 0.000 1.881
6 0.000 0.107
7 34.490 0.787
8 77.460 2.889
9 90.050 4.354
10 119.800 2.391
11 147.100 1.575
12 174.750 10.099
13 182.810 0.979
14 219.920 3.651
15 238.360 1.206
16 254.220 4.501
17 276.840 10.680
18 285.820 2.585
19 296.250 4.333
20 303.770 3.896
21 316.510 1.599
22 325.950 4.548
23 409.960 0.361
24 413.220 0.890
25 450.570 0.475
26 483.280 1.187
27 500.000 0.999
28 528.070 7.272
29 556.200 5.027
30 603.870 1.840
31 621.000 4.666
32 666.260 31.237
33 674.210 25.428
34 705.180 16.468
35 748.850 10.520
36 767.200 13.976
37 778.170 12.239
38 786.760 8.098
39 800.930 6.690
40 831.220 5.019
41 849.450 4.108
42 886.680 1.083
43 910.160 0.121
44 914.070 3.090
45 929.390 12.341
46 958.680 2.223
47 966.510 0.783
48 986.560 9.315
49 1009.530 9.422
50 1027.850 8.809
51 1037.530 1.552
52 1048.210 3.632
53 1053.940 5.099
54 1068.570 2.217
55 1091.740 0.350
56 1117.810 0.751
57 1144.360 0.889
58 1192.570 7.401
59 1219.290 2.101
60 1224.520 5.548
61 1245.680 7.405
62 1250.770 4.398
63 1272.650 3.485
64 1277.270 0.165
65 1282.560 6.417
66 1297.230 13.251
67 1313.940 28.039
68 1328.700 6.040
69 1343.950 10.415
70 1363.490 3.562
71 1377.420 0.622
72 1382.630 2.480
73 1390.070 1.795
74 1400.740 7.706
75 1422.750 16.444
76 1435.550 7.027
77 1441.190 5.490
78 1445.370 5.138
79 1479.000 0.489
80 1483.360 2.270
81 1493.170 3.041
82 1496.860 1.797
83 1508.950 5.359
84 1595.650 9.083
85 1654.100 4.844
86 1670.520 140.326
87 1692.900 51.973
88 2960.450 31.366
89 2965.630 73.722
90 2991.650 8.358
91 2998.240 2.817
92 3011.500 26.549
93 3016.540 16.342
94 3028.930 23.268
95 3029.900 24.271
96 3036.330 8.076
97 3047.190 6.947
98 3048.190 41.433
99 3058.490 37.489
100 3078.500 5.106
101 3094.150 38.346
102 3110.630 7.578
103 3123.980 17.132
104 3235.240 14.913
105 3556.440 11.189
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = MGGGPXTZNAGUQT-QKPPNVIRSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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.