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. |
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The id(s) for emsiles = Oc1cccc2c1cccc2Br theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} basisHZ{aug-cc-pVTZ} are: 49230
Use id=% instead of esmiles to print other entries.
mformula = Br1C10H7O1
iupac = 5-bromonaphthalen-1-ol
PubChem = 12336394
PubChem LCSS = 12336394
cas = 52927-23-8
synonyms = 5-BROMONAPHTHALEN-1-OL; 52927-23-8; 5-bromo-1-naphthol; 1-Naphthalenol, 5-bromo-; SCHEMBL911866; 1-bromo-5-hydroxy-naphthalene; CTK1G1776; KS-00000SDX; DTXSID70491406; MolPort-022-880-521; VVBDRNNSHAFBJW-UHFFFAOYSA-N; ZINC39208741; AKOS022506521; DS-9905; AK198590; W-4072
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 = 49230
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-233223-2019-1-9-23:41:32 (download)
lumo-restricted.cube-233223-2019-1-9-23:41:32 (download)
cosmo.xyz-233223-2019-1-9-23:41:32 (download)
mo_orbital_nwchemarrows.out-137783-2019-10-9-0:37:1 (download)
image_resset: api/image_reset/49230
Calculation performed by Eric Bylaska - we25447.emsl.pnl.gov
Numbers of cpus used for calculation = 4
Calculation walltime = 147038.300000 seconds (1 days 16 hours 50 minutes 38 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 49230
iupac = 5-bromonaphthalen-1-ol
mformula = Br1C10H7O1
inchi = InChI=1S/C10H7BrO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6,12H
inchikey = VVBDRNNSHAFBJW-UHFFFAOYSA-N
esmiles = Oc1cccc2c1cccc2Br theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} basisHZ{aug-cc-pVTZ}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -3034.885435 Hartrees
enthalpy correct.= 0.151893 Hartrees
entropy = 97.041 cal/mol-K
solvation energy = -7.530 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.590 kcal/mol
Honig cavity dispersion = 8.650 kcal/mol
ASA solvent accesible surface area = 346.005 Angstrom2
ASA solvent accesible volume = 334.331 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 19
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.36769
2 Stretch O1 H13 0.96162
3 Stretch C2 C3 1.37271
4 Stretch C2 C12 1.42353
5 Stretch C3 C4 1.40767
6 Stretch C3 H14 1.08315
7 Stretch C4 C5 1.37007
8 Stretch C4 H15 1.08118
9 Stretch C5 C6 1.41622
10 Stretch C5 H16 1.07813
11 Stretch C6 C7 1.42147
12 Stretch C6 C12 1.43268
13 Stretch C7 Br8 1.91811
14 Stretch C7 C9 1.36997
15 Stretch C9 C10 1.40849
16 Stretch C9 H17 1.07959
17 Stretch C10 C11 1.37024
18 Stretch C10 H18 1.08100
19 Stretch C11 C12 1.41343
20 Stretch C11 H19 1.07892
21 Bend C2 O1 H13 109.46466
22 Bend O1 C2 C3 122.65330
23 Bend O1 C2 C12 116.27489
24 Bend C3 C2 C12 121.07180
25 Bend C2 C3 C4 119.91339
26 Bend C2 C3 H14 120.01926
27 Bend C4 C3 H14 120.06735
28 Bend C3 C4 C5 121.13182
29 Bend C3 C4 H15 119.04293
30 Bend C5 C4 H15 119.82525
31 Bend C4 C5 C6 120.28649
32 Bend C4 C5 H16 120.38694
33 Bend C6 C5 H16 119.32656
34 Bend C5 C6 C7 124.04876
35 Bend C5 C6 C12 119.31428
36 Bend C7 C6 C12 116.63697
37 Bend C6 C7 Br8 120.17143
38 Bend C6 C7 C9 122.26811
39 Bend Br8 C7 C9 117.56046
40 Bend C7 C9 C10 119.90804
41 Bend C7 C9 H17 120.00641
42 Bend C10 C9 H17 120.08555
43 Bend C9 C10 C11 120.43938
44 Bend C9 C10 H18 119.16616
45 Bend C11 C10 H18 120.39446
46 Bend C10 C11 C12 120.34371
47 Bend C10 C11 H19 120.75689
48 Bend C12 C11 H19 118.89940
49 Bend C2 C12 C6 118.28219
50 Bend C2 C12 C11 121.31403
51 Bend C6 C12 C11 120.40378
52 Dihedral O1 C2 C3 C4 -179.97183
53 Dihedral O1 C2 C3 H14 0.04934
54 Dihedral O1 C2 C12 C6 179.91965
55 Dihedral O1 C2 C12 C11 -0.06095
56 Dihedral C2 C3 C4 C5 0.05831
57 Dihedral C2 C3 C4 H15 -179.95815
58 Dihedral C2 C12 C6 C5 0.05332
59 Dihedral C2 C12 C6 C7 -179.94524
60 Dihedral C2 C12 C11 C10 179.98382
61 Dihedral C2 C12 C11 H19 -0.04892
62 Dihedral C3 C2 O1 H13 -0.45614
63 Dihedral C3 C2 C12 C6 -0.03886
64 Dihedral C3 C2 C12 C11 179.98053
65 Dihedral C3 C4 C5 C6 -0.04302
66 Dihedral C3 C4 C5 H16 -179.99741
67 Dihedral C4 C3 C2 C12 -0.01601
68 Dihedral C4 C5 C6 C7 179.98510
69 Dihedral C4 C5 C6 C12 -0.01335
70 Dihedral C5 C4 C3 H14 -179.96287
71 Dihedral C5 C6 C7 Br8 -0.06106
72 Dihedral C5 C6 C7 C9 179.95299
73 Dihedral C5 C6 C12 C11 -179.96589
74 Dihedral C6 C5 C4 H15 179.97356
75 Dihedral C6 C7 C9 C10 0.02174
76 Dihedral C6 C7 C9 H17 -179.95554
77 Dihedral C6 C12 C11 C10 0.00363
78 Dihedral C6 C12 C11 H19 179.97089
79 Dihedral C7 C6 C5 H16 -0.06003
80 Dihedral C7 C6 C12 C11 0.03555
81 Dihedral C7 C9 C10 C11 0.02025
82 Dihedral C7 C9 C10 H18 -179.98963
83 Dihedral Br8 C7 C6 C12 179.93743
84 Dihedral Br8 C7 C9 C10 -179.96456
85 Dihedral Br8 C7 C9 H17 0.05816
86 Dihedral C9 C7 C6 C12 -0.04853
87 Dihedral C9 C10 C11 C12 -0.03244
88 Dihedral C9 C10 C11 H19 -179.99909
89 Dihedral C11 C10 C9 H17 179.99752
90 Dihedral C12 C2 O1 H13 179.58606
91 Dihedral C12 C2 C3 H14 -179.99484
92 Dihedral C12 C6 C5 H16 179.94152
93 Dihedral C12 C11 C10 H18 179.97756
94 Dihedral H14 C3 C4 H15 0.02068
95 Dihedral H15 C4 C5 H16 0.01917
96 Dihedral H17 C9 C10 H18 -0.01236
97 Dihedral H18 C10 C11 H19 0.01091
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 49230
iupac = 5-bromonaphthalen-1-ol
mformula = Br1C10H7O1
InChI = InChI=1S/C10H7BrO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6,12H
smiles = Oc1cccc2c1cccc2Br
esmiles = Oc1cccc2c1cccc2Br theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} basisHZ{aug-cc-pVTZ}
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
---- ---- 67.80 eV
---- ----
--- -- ---
--- -- ---
---- ----
-- -- -- -
- - - - --
- - - - --
-- -- -- -
----------
---- ----
- - - - --
----------
- - - - --
8 - - - -
7 - - - -
8 - - - -
8 - - - -
8 - - - -
10 - - - -
6 - - - -
7 - - - -
- - - - --
7 - - - -
9 - - - -
14 - - - -
11 - - - -
10 - - - -
9 - - - -
6 - - - -
12 - - - -
13 - - - -
15 - - - -
15 - - - -
9 - - - -
--- -- --- LUMO= -1.66 eV
HOMO= -6.09 eV ++++++++++
+++ ++ +++
++ ++ ++ +
7 + + + +
++ ++ ++ +
++++++++++
+++ ++ +++
++++++++++
+++ ++ +++
++++++++++
++++++++++
-29.31 eV ++++++++++
spin eig occ ---------------------------- restricted -29.31 2.00 restricted -24.46 2.00 restricted -23.02 2.00 restricted -22.33 2.00 restricted -20.81 2.00 restricted -20.74 2.00 restricted -19.74 2.00 restricted -17.70 2.00 restricted -17.31 2.00 restricted -16.49 2.00 restricted -15.18 2.00 restricted -14.32 2.00 restricted -14.08 2.00 restricted -13.39 2.00 restricted -12.74 2.00 restricted -12.17 2.00 restricted -11.92 2.00 restricted -11.79 2.00 restricted -11.40 2.00 restricted -11.03 2.00 restricted -10.81 2.00 restricted -10.54 2.00 restricted -9.77 2.00 restricted -9.60 2.00 restricted -9.33 2.00 restricted -9.01 2.00 restricted -8.31 2.00 restricted -7.44 2.00 restricted -7.27 2.00 restricted -6.09 2.00 restricted -1.66 0.00 restricted -1.00 0.00 restricted -0.63 0.00 restricted -0.23 0.00 restricted 0.08 0.00 restricted 0.21 0.00 restricted 0.32 0.00 restricted 0.64 0.00 restricted 0.72 0.00 restricted 0.95 0.00 restricted 1.01 0.00 restricted 1.36 0.00 restricted 1.47 0.00 restricted 1.60 0.00 restricted 1.76 0.00 restricted 1.83 0.00 restricted 1.90 0.00 restricted 2.14 0.00 restricted 2.28 0.00 restricted 2.57 0.00 restricted 2.69 0.00 restricted 2.78 0.00 restricted 2.94 0.00 restricted 3.09 0.00 restricted 3.12 0.00 restricted 3.18 0.00 restricted 3.27 0.00 restricted 3.59 0.00 restricted 3.63 0.00 restricted 3.66 0.00 restricted 3.85 0.00 restricted 4.02 0.00 restricted 4.10 0.00 restricted 4.15 0.00 restricted 4.33 0.00 restricted 4.57 0.00 restricted 4.63 0.00 restricted 4.77 0.00 restricted 5.08 0.00 restricted 5.14 0.00 restricted 5.15 0.00 restricted 5.25 0.00 restricted 5.41 0.00 restricted 5.56 0.00 restricted 5.79 0.00 restricted 5.93 0.00 restricted 6.01 0.00 restricted 6.03 0.00 restricted 6.23 0.00 restricted 6.47 0.00 restricted 6.53 0.00 restricted 6.66 0.00 restricted 6.87 0.00 restricted 6.99 0.00 restricted 7.14 0.00 restricted 7.48 0.00 restricted 7.55 0.00 restricted 7.79 0.00 restricted 7.83 0.00 restricted 8.06 0.00 restricted 8.18 0.00 restricted 8.54 0.00 restricted 8.62 0.00 restricted 8.63 0.00 restricted 8.91 0.00 restricted 8.93 0.00 restricted 9.27 0.00 restricted 9.39 0.00 restricted 9.80 0.00 restricted 9.92 0.00 restricted 10.28 0.00 restricted 10.68 0.00 restricted 11.10 0.00 restricted 11.41 0.00 restricted 11.59 0.00 restricted 11.75 0.00 restricted 12.07 0.00 restricted 12.58 0.00 restricted 12.77 0.00 restricted 12.79 0.00 restricted 12.95 0.00 restricted 13.24 0.00 restricted 13.33 0.00 restricted 13.52 0.00 restricted 13.57 0.00 restricted 13.80 0.00 restricted 14.24 0.00 restricted 14.33 0.00 restricted 14.54 0.00 restricted 14.69 0.00 restricted 14.85 0.00 restricted 15.07 0.00 restricted 15.30 0.00 restricted 15.44 0.00 restricted 15.83 0.00 restricted 15.99 0.00 restricted 16.12 0.00 restricted 16.37 0.00 restricted 16.51 0.00 restricted 16.60 0.00 restricted 16.84 0.00 restricted 16.90 0.00 restricted 17.18 0.00 restricted 17.36 0.00 restricted 17.46 0.00 restricted 17.53 0.00 restricted 17.70 0.00 restricted 17.86 0.00 restricted 17.96 0.00 restricted 18.06 0.00 restricted 18.19 0.00 restricted 18.29 0.00 restricted 18.39 0.00 restricted 18.68 0.00 restricted 18.71 0.00 restricted 18.91 0.00 restricted 19.20 0.00 restricted 19.35 0.00 restricted 19.53 0.00 restricted 19.66 0.00 restricted 20.00 0.00 restricted 20.28 0.00 restricted 20.49 0.00 restricted 20.65 0.00 restricted 20.87 0.00 restricted 21.00 0.00 restricted 21.25 0.00 restricted 21.58 0.00 restricted 21.72 0.00 restricted 22.07 0.00 restricted 22.08 0.00 restricted 22.54 0.00 restricted 23.08 0.00 restricted 23.56 0.00 restricted 23.85 0.00 restricted 24.01 0.00 restricted 24.40 0.00 restricted 24.96 0.00 restricted 25.33 0.00 restricted 25.54 0.00 restricted 26.01 0.00 restricted 26.13 0.00 restricted 26.42 0.00 restricted 26.56 0.00 restricted 26.80 0.00 restricted 27.19 0.00 restricted 27.36 0.00 restricted 27.87 0.00 restricted 28.01 0.00 restricted 28.44 0.00 restricted 28.85 0.00 restricted 29.18 0.00 restricted 29.25 0.00 restricted 29.63 0.00 restricted 29.69 0.00 restricted 30.19 0.00 restricted 30.54 0.00 restricted 30.65 0.00 restricted 30.75 0.00 restricted 30.87 0.00 restricted 31.04 0.00 restricted 31.37 0.00 restricted 31.42 0.00 restricted 31.65 0.00 restricted 31.84 0.00 restricted 31.91 0.00 restricted 32.71 0.00 restricted 32.85 0.00 restricted 33.10 0.00 restricted 33.26 0.00 restricted 33.30 0.00 restricted 33.83 0.00 restricted 33.97 0.00 restricted 34.44 0.00 restricted 34.52 0.00 restricted 34.70 0.00 restricted 35.01 0.00 restricted 35.36 0.00 restricted 35.56 0.00 restricted 35.67 0.00 restricted 35.92 0.00 restricted 36.19 0.00 restricted 36.55 0.00 restricted 36.84 0.00 restricted 36.93 0.00 restricted 37.34 0.00 restricted 37.47 0.00 restricted 37.90 0.00 restricted 38.09 0.00 restricted 38.18 0.00 restricted 38.85 0.00 restricted 39.02 0.00 restricted 39.53 0.00 restricted 39.72 0.00 restricted 40.09 0.00 restricted 40.34 0.00 restricted 40.39 0.00 restricted 40.63 0.00 restricted 40.68 0.00 restricted 40.87 0.00 restricted 41.19 0.00 restricted 41.89 0.00 restricted 42.18 0.00 restricted 42.38 0.00 restricted 42.62 0.00 restricted 44.98 0.00 restricted 45.07 0.00 restricted 45.55 0.00 restricted 45.82 0.00 restricted 46.61 0.00 restricted 46.72 0.00 restricted 47.38 0.00 restricted 47.86 0.00 restricted 50.86 0.00 restricted 51.92 0.00 restricted 52.14 0.00 restricted 52.42 0.00 restricted 52.84 0.00 restricted 53.51 0.00 restricted 53.78 0.00 restricted 54.26 0.00 restricted 54.72 0.00 restricted 54.85 0.00 restricted 55.06 0.00 restricted 55.95 0.00 restricted 56.03 0.00 restricted 56.12 0.00 restricted 56.46 0.00 restricted 57.16 0.00 restricted 57.24 0.00 restricted 57.60 0.00 restricted 58.20 0.00 restricted 59.27 0.00 restricted 60.11 0.00 restricted 61.09 0.00 restricted 61.24 0.00 restricted 62.41 0.00 restricted 63.22 0.00 restricted 63.69 0.00 restricted 64.46 0.00 restricted 65.40 0.00 restricted 66.37 0.00 restricted 67.49 0.00 restricted 67.80 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 57 Total number of negative frequencies = 0 Number of lowest frequencies = 11 (frequency threshold = 500 ) Exact dos norm = 51.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 51.00 11.00 51.00 50.00 50.94 10.94 51.00 100.00 50.66 10.66 51.00 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 = 88.780 kcal/mol ( 0.141480) vibrational contribution to enthalpy correction = 92.945 kcal/mol ( 0.148118) vibrational contribution to Entropy = 23.279 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 = 0.148120 kcal/mol ( 92.947 kcal/mol)
- model vibrational DOS enthalpy correction = 0.148123 kcal/mol ( 92.949 kcal/mol)
- vibrational DOS Entropy = 0.000037 ( 23.315 cal/mol-k)
- model vibrational DOS Entropy = 0.000037 ( 23.320 cal/mol-k)
- original gas Energy = -3034.885435 (-1904419.348 kcal/mol)
- original gas Enthalpy = -3034.733542 (-1904324.033 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -3034.733539 (-1904324.032 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -3034.733536 (-1904324.030 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000155 ( 97.041 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000155 ( 97.078 cal/mol-k,delta= 0.037)
- model DOS gas Entropy = 0.000155 ( 97.082 cal/mol-k,delta= 0.041)
- original gas Free Energy = -3034.779649 (-1904352.966 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -3034.779664 (-1904352.975 kcal/mol, delta= -0.009)
- model DOS gas Free Energy = -3034.779663 (-1904352.975 kcal/mol, delta= -0.009)
- original sol Free Energy = -3034.791649 (-1904360.496 kcal/mol)
- unadjusted DOS sol Free Energy = -3034.791664 (-1904360.505 kcal/mol)
- model DOS sol Free Energy = -3034.791663 (-1904360.505 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.148137 kcal/mol ( 92.957 kcal/mol)
- model vibrational DOS enthalpy correction = 0.148204 kcal/mol ( 93.000 kcal/mol)
- vibrational DOS Entropy = 0.000038 ( 24.071 cal/mol-k)
- model vibrational DOS Entropy = 0.000039 ( 24.176 cal/mol-k)
- original gas Energy = -3034.885435 (-1904419.348 kcal/mol)
- original gas Enthalpy = -3034.733542 (-1904324.033 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -3034.733523 (-1904324.021 kcal/mol, delta= 0.012)
- model DOS gas Enthalpy = -3034.733455 (-1904323.979 kcal/mol, delta= 0.054)
- original gas Entropy = 0.000155 ( 97.041 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000156 ( 97.834 cal/mol-k,delta= 0.793)
- model DOS gas Entropy = 0.000156 ( 97.939 cal/mol-k,delta= 0.898)
- original gas Free Energy = -3034.779649 (-1904352.966 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -3034.780007 (-1904353.190 kcal/mol, delta= -0.224)
- model DOS gas Free Energy = -3034.779989 (-1904353.179 kcal/mol, delta= -0.213)
- original sol Free Energy = -3034.791649 (-1904360.496 kcal/mol)
- unadjusted DOS sol Free Energy = -3034.792006 (-1904360.720 kcal/mol)
- model DOS sol Free Energy = -3034.791989 (-1904360.709 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.148084 kcal/mol ( 92.924 kcal/mol)
- model vibrational DOS enthalpy correction = 0.148471 kcal/mol ( 93.167 kcal/mol)
- vibrational DOS Entropy = 0.000039 ( 24.530 cal/mol-k)
- model vibrational DOS Entropy = 0.000040 ( 25.144 cal/mol-k)
- original gas Energy = -3034.885435 (-1904419.348 kcal/mol)
- original gas Enthalpy = -3034.733542 (-1904324.033 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -3034.733575 (-1904324.054 kcal/mol, delta= -0.021)
- model DOS gas Enthalpy = -3034.733188 (-1904323.812 kcal/mol, delta= 0.222)
- original gas Entropy = 0.000155 ( 97.041 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000157 ( 98.293 cal/mol-k,delta= 1.252)
- model DOS gas Entropy = 0.000158 ( 98.906 cal/mol-k,delta= 1.865)
- original gas Free Energy = -3034.779649 (-1904352.966 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -3034.780277 (-1904353.360 kcal/mol, delta= -0.394)
- model DOS gas Free Energy = -3034.780182 (-1904353.300 kcal/mol, delta= -0.334)
- original sol Free Energy = -3034.791649 (-1904360.496 kcal/mol)
- unadjusted DOS sol Free Energy = -3034.792277 (-1904360.890 kcal/mol)
- model DOS sol Free Energy = -3034.792182 (-1904360.830 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.050
2 0.000 0.022
3 0.000 0.135
4 0.000 0.388
5 0.000 0.779
6 0.000 1.696
7 78.390 0.039
8 168.200 0.408
9 174.520 2.427
10 197.920 0.094
11 266.820 5.755
12 271.010 2.559
13 332.870 1.890
14 353.510 38.564
15 476.100 0.006
16 486.990 0.061
17 492.150 0.854
18 511.990 0.435
19 538.310 5.282
20 597.530 0.876
21 602.630 2.533
22 659.310 0.302
23 738.960 1.470
24 782.250 33.413
25 793.210 42.979
26 818.140 0.415
27 829.610 0.042
28 875.410 0.344
29 896.650 21.085
30 927.160 0.054
31 977.150 0.130
32 990.550 0.296
33 1078.540 7.252
34 1098.840 3.331
35 1123.030 1.167
36 1175.310 34.022
37 1193.430 5.118
38 1219.180 17.321
39 1236.870 2.039
40 1260.280 25.759
41 1297.600 70.440
42 1370.920 0.501
43 1386.610 8.199
44 1426.540 59.070
45 1477.150 2.582
46 1498.290 2.900
47 1544.110 19.338
48 1604.430 11.128
49 1635.950 32.284
50 1663.860 9.241
51 3153.030 12.889
52 3176.100 3.705
53 3191.440 0.306
54 3209.030 1.879
55 3220.840 8.753
56 3232.440 8.451
57 3821.100 56.942
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = VVBDRNNSHAFBJW-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
1319 -72.633 -69.744 -67.818 25.689 -42.129 AB + C --> AC + B "Brc1cccc2c(Br)cccc12 + [OH-] --> Oc1cccc2c(Br)cccc12 + [Br-]"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
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resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
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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
...
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: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.