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
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The id(s) for emsiles = OCC(=O)c1ccccc1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 78748
Use id=% instead of esmiles to print other entries.
mformula = C8H8O2
iupac = 2-hydroxy-1-phenylethanone
PubChem = 68490
PubChem LCSS = 68490
cas = 582-24-1
kegg = C07189
synonyms = 2-Hydroxyacetophenone; 582-24-1; 2-Hydroxy-1-phenylethanone; Phenacyl alcohol; Benzoylcarbinol; Glycolophenone; Ethanone, 2-hydroxy-1-phenyl-; alpha-Hydroxyacetophenone; 2-Hydroxy-1-phenylethan-1-one; Methanol, benzoyl-; Acetophenone, 2-hydroxy-; (Hydroxyacetyl)benzene; omega-Hydroxyacetophenone; Hydroxymethyl phenyl ketone; .alpha.-Hydroxyacetophenone; .omega.-Hydroxyacetophenone; 1-Phenyl-2-hydroxyethanone; 2-hydroxy-1-phenyl-ethanone; 2-Phenyl-2-oxoethanol; MFCD00041829; NSC 171232; DQ1N9R01IA; Acetophenone, .alpha.-hydroxy-; NSC-171232; UNII-DQ1N9R01IA; benzoylmethanol; hydroxy-acetophenone; 2-hydroxyacetophenon; a-hydroxyacetophenone; EINECS 209-480-8; ?-Hydroxyacetophenone; 2-hydroxy acetophenone; 2-hydroxy-acetophenone; 2-hydroxyaceto-phenone; AI3-15121; alpha-hydroxy acetophenone; SCHEMBL44898; 2-Hydroxyacetophenone, 98%; 2-Hydroxy-1-phenylethanone #; DTXSID7060388; CHEBI:28341; NSC171232; AKOS009157007; CS-W002198; HY-W002198; AC-13228; AM804082; SY014756; FT-0612517; H0347; EN300-62495; C07189; Q27103649; Z906206792; InChI=1/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H
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 = 78748
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-522885-2023-12-9-13:37:1 (download)
lumo-restricted.cube-522885-2023-12-9-13:37:1 (download)
cosmo.xyz-522885-2023-12-9-13:37:1 (download)
mo_orbital_nwchemarrows-2023-12-12-6-5-180230.out-3327-2023-12-12-6:37:1 (download)
image_resset: api/image_reset/78748
Calculation performed by Eric Bylaska - arrow2.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 29008.000000 seconds (0 days 8 hours 3 minutes 28 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 78748
iupac = 2-hydroxy-1-phenylethanone
mformula = C8H8O2
inchi = InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
inchikey = ZWVHTXAYIKBMEE-UHFFFAOYSA-N
esmiles = OCC(=O)c1ccccc1 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 = -460.264545 Hartrees
enthalpy correct.= 0.152654 Hartrees
entropy = 91.618 cal/mol-K
solvation energy = -8.927 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.433 kcal/mol
Honig cavity dispersion = 7.865 kcal/mol
ASA solvent accesible surface area = 314.600 Angstrom2
ASA solvent accesible volume = 293.219 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 18
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.40195
2 Stretch O1 H11 0.97037
3 Stretch C2 C3 1.52374
4 Stretch C2 H12 1.09596
5 Stretch C2 H13 1.09597
6 Stretch C3 O4 1.21866
7 Stretch C3 C5 1.48728
8 Stretch C5 C6 1.39910
9 Stretch C5 C10 1.39871
10 Stretch C6 C7 1.38620
11 Stretch C6 H14 1.08030
12 Stretch C7 C8 1.39319
13 Stretch C7 H15 1.08122
14 Stretch C8 C9 1.39107
15 Stretch C8 H16 1.08151
16 Stretch C9 C10 1.38898
17 Stretch C9 H17 1.08109
18 Stretch C10 H18 1.08056
19 Bend C2 O1 H11 105.82993
20 Bend O1 C2 C3 111.13376
21 Bend O1 C2 H12 110.26324
22 Bend O1 C2 H13 110.24554
23 Bend C3 C2 H12 108.96419
24 Bend C3 C2 H13 108.97135
25 Bend H12 C2 H13 107.16328
26 Bend C2 C3 O4 118.03891
27 Bend C2 C3 C5 120.02691
28 Bend O4 C3 C5 121.93418
29 Bend C3 C5 C6 118.65092
30 Bend C3 C5 C10 122.09288
31 Bend C6 C5 C10 119.25620
32 Bend C5 C6 C7 120.35195
33 Bend C5 C6 H14 118.54773
34 Bend C7 C6 H14 121.10031
35 Bend C6 C7 C8 120.02295
36 Bend C6 C7 H15 119.94532
37 Bend C8 C7 H15 120.03173
38 Bend C7 C8 C9 120.06611
39 Bend C7 C8 H16 120.00789
40 Bend C9 C8 H16 119.92600
41 Bend C8 C9 C10 119.98552
42 Bend C8 C9 H17 120.12951
43 Bend C10 C9 H17 119.88496
44 Bend C5 C10 C9 120.31726
45 Bend C5 C10 H18 120.51753
46 Bend C9 C10 H18 119.16521
47 Dihedral O1 C2 C3 O4 0.03086
48 Dihedral O1 C2 C3 C5 -179.95274
49 Dihedral C2 C3 C5 C6 179.66832
50 Dihedral C2 C3 C5 C10 -0.31676
51 Dihedral C3 C2 O1 H11 -0.02373
52 Dihedral C3 C5 C6 C7 -179.97037
53 Dihedral C3 C5 C6 H14 0.01161
54 Dihedral C3 C5 C10 C9 179.97280
55 Dihedral C3 C5 C10 H18 -0.03298
56 Dihedral O4 C3 C2 H12 121.72913
57 Dihedral O4 C3 C2 H13 -121.65007
58 Dihedral O4 C3 C5 C6 -0.31463
59 Dihedral O4 C3 C5 C10 179.70029
60 Dihedral C5 C3 C2 H12 -58.25447
61 Dihedral C5 C3 C2 H13 58.36633
62 Dihedral C5 C6 C7 C8 -0.01051
63 Dihedral C5 C6 C7 H15 179.98950
64 Dihedral C5 C10 C9 C8 0.00462
65 Dihedral C5 C10 C9 H17 -179.98802
66 Dihedral C6 C5 C10 C9 -0.01219
67 Dihedral C6 C5 C10 H18 179.98204
68 Dihedral C6 C7 C8 C9 0.00278
69 Dihedral C6 C7 C8 H16 -179.98520
70 Dihedral C7 C6 C5 C10 0.01514
71 Dihedral C7 C8 C9 C10 0.00016
72 Dihedral C7 C8 C9 H17 179.99278
73 Dihedral C8 C7 C6 H14 -179.99202
74 Dihedral C8 C9 C10 H18 -179.98968
75 Dihedral C9 C8 C7 H15 -179.99723
76 Dihedral C10 C5 C6 H14 179.99712
77 Dihedral C10 C9 C8 H16 179.98815
78 Dihedral H11 O1 C2 H12 -120.96114
79 Dihedral H11 O1 C2 H13 120.91082
80 Dihedral H14 C6 C7 H15 0.00798
81 Dihedral H15 C7 C8 H16 0.01479
82 Dihedral H16 C8 C9 H17 -0.01923
83 Dihedral H17 C9 C10 H18 0.01768
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 78748
iupac = 2-hydroxy-1-phenylethanone
mformula = C8H8O2
InChI = InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
smiles = OCC(=O)c1ccccc1
esmiles = OCC(=O)c1ccccc1 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
---------- 65.92 eV
----------
---- ----
---- ----
---- ----
---- ----
---- ----
--- -- ---
----------
--- -- ---
---- ----
--- -- ---
- - - - --
--- -- ---
8 - - - -
7 - - - -
6 - - - -
6 - - - -
8 - - - -
7 - - - -
- - - - --
-- -- -- -
--- -- ---
6 - - - -
8 - - - -
11 - - - -
6 - - - -
10 - - - -
6 - - - -
7 - - - -
10 - - - -
12 - - - -
17 - - - -
9 - - - -
- - - - --
---------- LUMO= -2.27 eV
HOMO= -7.46 eV ++ ++ ++ +
++ ++ ++ +
+ + + + ++
++ ++ ++ +
++++ ++++
++++++++++
++++++++++
++++ ++++
++++++++++
++++++++++
-29.60 eV ++++++++++
spin eig occ ---------------------------- restricted -29.60 2.00 restricted -28.33 2.00 restricted -23.90 2.00 restricted -21.46 2.00 restricted -20.83 2.00 restricted -19.87 2.00 restricted -17.53 2.00 restricted -16.92 2.00 restricted -15.76 2.00 restricted -14.94 2.00 restricted -14.06 2.00 restricted -13.36 2.00 restricted -13.23 2.00 restricted -12.78 2.00 restricted -12.47 2.00 restricted -12.02 2.00 restricted -11.79 2.00 restricted -11.31 2.00 restricted -10.53 2.00 restricted -10.36 2.00 restricted -10.10 2.00 restricted -9.70 2.00 restricted -8.32 2.00 restricted -8.02 2.00 restricted -7.52 2.00 restricted -7.46 2.00 restricted -2.27 0.00 restricted -0.77 0.00 restricted -0.29 0.00 restricted 0.08 0.00 restricted 0.29 0.00 restricted 0.38 0.00 restricted 0.64 0.00 restricted 0.77 0.00 restricted 0.85 0.00 restricted 1.16 0.00 restricted 1.49 0.00 restricted 1.69 0.00 restricted 1.72 0.00 restricted 2.01 0.00 restricted 2.13 0.00 restricted 2.57 0.00 restricted 2.74 0.00 restricted 2.80 0.00 restricted 2.95 0.00 restricted 3.07 0.00 restricted 3.22 0.00 restricted 3.33 0.00 restricted 3.42 0.00 restricted 3.58 0.00 restricted 3.64 0.00 restricted 3.69 0.00 restricted 3.81 0.00 restricted 3.85 0.00 restricted 4.07 0.00 restricted 4.28 0.00 restricted 4.35 0.00 restricted 4.43 0.00 restricted 4.60 0.00 restricted 4.79 0.00 restricted 4.83 0.00 restricted 5.01 0.00 restricted 5.11 0.00 restricted 5.47 0.00 restricted 5.74 0.00 restricted 5.99 0.00 restricted 6.04 0.00 restricted 6.07 0.00 restricted 6.15 0.00 restricted 6.38 0.00 restricted 7.07 0.00 restricted 7.31 0.00 restricted 7.34 0.00 restricted 7.45 0.00 restricted 7.53 0.00 restricted 7.74 0.00 restricted 8.00 0.00 restricted 8.04 0.00 restricted 8.08 0.00 restricted 8.26 0.00 restricted 8.55 0.00 restricted 8.94 0.00 restricted 9.24 0.00 restricted 9.28 0.00 restricted 9.70 0.00 restricted 9.85 0.00 restricted 10.24 0.00 restricted 10.79 0.00 restricted 10.97 0.00 restricted 11.31 0.00 restricted 11.97 0.00 restricted 12.04 0.00 restricted 12.16 0.00 restricted 12.50 0.00 restricted 12.66 0.00 restricted 12.92 0.00 restricted 13.24 0.00 restricted 13.49 0.00 restricted 13.72 0.00 restricted 13.84 0.00 restricted 14.09 0.00 restricted 14.17 0.00 restricted 14.20 0.00 restricted 14.44 0.00 restricted 15.31 0.00 restricted 15.37 0.00 restricted 15.57 0.00 restricted 15.92 0.00 restricted 16.21 0.00 restricted 16.61 0.00 restricted 16.73 0.00 restricted 16.74 0.00 restricted 16.96 0.00 restricted 17.15 0.00 restricted 17.22 0.00 restricted 17.46 0.00 restricted 17.63 0.00 restricted 17.73 0.00 restricted 18.08 0.00 restricted 18.15 0.00 restricted 18.42 0.00 restricted 18.46 0.00 restricted 18.60 0.00 restricted 18.72 0.00 restricted 18.93 0.00 restricted 19.35 0.00 restricted 19.58 0.00 restricted 19.89 0.00 restricted 20.27 0.00 restricted 20.99 0.00 restricted 21.23 0.00 restricted 21.43 0.00 restricted 21.77 0.00 restricted 21.80 0.00 restricted 22.14 0.00 restricted 23.28 0.00 restricted 23.74 0.00 restricted 25.26 0.00 restricted 25.56 0.00 restricted 25.63 0.00 restricted 25.91 0.00 restricted 26.04 0.00 restricted 26.77 0.00 restricted 27.23 0.00 restricted 27.35 0.00 restricted 27.57 0.00 restricted 27.92 0.00 restricted 28.45 0.00 restricted 29.00 0.00 restricted 29.04 0.00 restricted 29.13 0.00 restricted 29.40 0.00 restricted 29.82 0.00 restricted 30.09 0.00 restricted 30.14 0.00 restricted 30.26 0.00 restricted 30.55 0.00 restricted 30.78 0.00 restricted 31.07 0.00 restricted 31.24 0.00 restricted 31.57 0.00 restricted 32.02 0.00 restricted 32.21 0.00 restricted 32.79 0.00 restricted 32.97 0.00 restricted 33.26 0.00 restricted 33.42 0.00 restricted 33.92 0.00 restricted 34.16 0.00 restricted 34.29 0.00 restricted 35.17 0.00 restricted 35.24 0.00 restricted 35.47 0.00 restricted 36.05 0.00 restricted 36.35 0.00 restricted 36.51 0.00 restricted 36.66 0.00 restricted 36.91 0.00 restricted 37.29 0.00 restricted 37.65 0.00 restricted 37.78 0.00 restricted 37.81 0.00 restricted 38.25 0.00 restricted 38.44 0.00 restricted 38.81 0.00 restricted 38.96 0.00 restricted 39.15 0.00 restricted 39.28 0.00 restricted 40.57 0.00 restricted 40.78 0.00 restricted 41.18 0.00 restricted 41.81 0.00 restricted 42.02 0.00 restricted 42.30 0.00 restricted 42.85 0.00 restricted 43.09 0.00 restricted 43.65 0.00 restricted 43.86 0.00 restricted 44.58 0.00 restricted 46.15 0.00 restricted 46.54 0.00 restricted 47.71 0.00 restricted 48.63 0.00 restricted 48.69 0.00 restricted 51.23 0.00 restricted 51.35 0.00 restricted 52.32 0.00 restricted 53.01 0.00 restricted 54.31 0.00 restricted 54.72 0.00 restricted 55.73 0.00 restricted 57.14 0.00 restricted 58.15 0.00 restricted 58.26 0.00 restricted 60.15 0.00 restricted 60.56 0.00 restricted 62.37 0.00 restricted 62.91 0.00 restricted 64.16 0.00 restricted 65.92 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 54 Total number of negative frequencies = 0 Number of lowest frequencies = 10 (frequency threshold = 500 ) Exact dos norm = 48.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 47.99 10.00 48.00 50.00 47.87 9.87 48.00 100.00 47.50 9.50 48.00 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 = 89.809 kcal/mol ( 0.143119) vibrational contribution to enthalpy correction = 93.423 kcal/mol ( 0.148879) vibrational contribution to Entropy = 21.470 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 = 0.148881 kcal/mol ( 93.424 kcal/mol)
- model vibrational DOS enthalpy correction = 0.148891 kcal/mol ( 93.430 kcal/mol)
- vibrational DOS Entropy = 0.000034 ( 21.522 cal/mol-k)
- model vibrational DOS Entropy = 0.000034 ( 21.538 cal/mol-k)
- original gas Energy = -460.264545 (-288820.360 kcal/mol)
- original gas Enthalpy = -460.111891 (-288724.568 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -460.111889 (-288724.567 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -460.111879 (-288724.561 kcal/mol, delta= 0.008)
- original gas Entropy = 0.000146 ( 91.618 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000146 ( 91.670 cal/mol-k,delta= 0.052)
- model DOS gas Entropy = 0.000146 ( 91.686 cal/mol-k,delta= 0.068)
- original gas Free Energy = -460.155422 (-288751.884 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -460.155444 (-288751.898 kcal/mol, delta= -0.014)
- model DOS gas Free Energy = -460.155442 (-288751.897 kcal/mol, delta= -0.013)
- original sol Free Energy = -460.169648 (-288760.811 kcal/mol)
- unadjusted DOS sol Free Energy = -460.169670 (-288760.825 kcal/mol)
- model DOS sol Free Energy = -460.169668 (-288760.824 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.148829 kcal/mol ( 93.391 kcal/mol)
- model vibrational DOS enthalpy correction = 0.148978 kcal/mol ( 93.485 kcal/mol)
- vibrational DOS Entropy = 0.000035 ( 22.134 cal/mol-k)
- model vibrational DOS Entropy = 0.000036 ( 22.386 cal/mol-k)
- original gas Energy = -460.264545 (-288820.360 kcal/mol)
- original gas Enthalpy = -460.111891 (-288724.568 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -460.111941 (-288724.600 kcal/mol, delta= -0.031)
- model DOS gas Enthalpy = -460.111792 (-288724.506 kcal/mol, delta= 0.062)
- original gas Entropy = 0.000146 ( 91.618 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000147 ( 92.282 cal/mol-k,delta= 0.664)
- model DOS gas Entropy = 0.000147 ( 92.535 cal/mol-k,delta= 0.917)
- original gas Free Energy = -460.155422 (-288751.884 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -460.155787 (-288752.114 kcal/mol, delta= -0.229)
- model DOS gas Free Energy = -460.155758 (-288752.095 kcal/mol, delta= -0.211)
- original sol Free Energy = -460.169648 (-288760.811 kcal/mol)
- unadjusted DOS sol Free Energy = -460.170013 (-288761.041 kcal/mol)
- model DOS sol Free Energy = -460.169984 (-288761.022 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.148653 kcal/mol ( 93.281 kcal/mol)
- model vibrational DOS enthalpy correction = 0.149233 kcal/mol ( 93.645 kcal/mol)
- vibrational DOS Entropy = 0.000034 ( 21.438 cal/mol-k)
- model vibrational DOS Entropy = 0.000036 ( 22.391 cal/mol-k)
- original gas Energy = -460.264545 (-288820.360 kcal/mol)
- original gas Enthalpy = -460.111891 (-288724.568 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -460.112116 (-288724.710 kcal/mol, delta= -0.142)
- model DOS gas Enthalpy = -460.111537 (-288724.346 kcal/mol, delta= 0.222)
- original gas Entropy = 0.000146 ( 91.618 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000146 ( 91.586 cal/mol-k,delta= -0.032)
- model DOS gas Entropy = 0.000147 ( 92.539 cal/mol-k,delta= 0.921)
- original gas Free Energy = -460.155422 (-288751.884 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -460.155632 (-288752.016 kcal/mol, delta= -0.132)
- model DOS gas Free Energy = -460.155505 (-288751.937 kcal/mol, delta= -0.052)
- original sol Free Energy = -460.169648 (-288760.811 kcal/mol)
- unadjusted DOS sol Free Energy = -460.169858 (-288760.943 kcal/mol)
- model DOS sol Free Energy = -460.169731 (-288760.864 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.232
2 -0.000 0.372
3 -0.000 0.815
4 -0.000 0.009
5 0.000 0.305
6 0.000 0.157
7 59.520 0.162
8 111.020 1.911
9 166.580 0.417
10 173.650 1.506
11 324.870 0.323
12 334.310 12.536
13 410.840 3.148
14 419.560 3.919
15 475.480 11.107
16 477.250 13.359
17 587.880 12.227
18 636.000 1.107
19 686.560 1.802
20 704.800 15.477
21 775.200 15.408
22 817.320 3.318
23 863.930 0.130
24 948.170 0.531
25 992.020 45.662
26 999.760 1.571
27 1013.390 0.307
28 1023.550 8.307
29 1028.100 0.124
30 1070.070 1.867
31 1118.400 26.214
32 1122.810 36.665
33 1187.020 0.327
34 1203.430 2.655
35 1246.490 19.884
36 1261.560 0.629
37 1315.750 71.113
38 1340.150 19.133
39 1363.230 3.720
40 1442.870 39.255
41 1491.290 2.074
42 1494.790 14.493
43 1536.510 2.710
44 1621.310 8.801
45 1640.150 7.550
46 1729.680 74.418
47 3002.050 12.522
48 3012.760 7.506
49 3166.270 0.001
50 3178.690 0.380
51 3191.030 1.313
52 3203.790 0.012
53 3223.460 3.741
54 3658.860 26.765
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ZWVHTXAYIKBMEE-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17206 -62.889 -60.361 -58.243 16.687 -41.556 AB + C --> AC + B "O=C(CCl)c1ccccc1 + [OH-] --> O=C(CO)c1ccccc1 + [Cl-]"
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KEYWORDs -
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predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
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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
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reaction: ... :reaction
...
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method: ... :method
...
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