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The id(s) for emsiles = ClCC(=O)c1c[c]ccc1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 57943
Use id=% instead of esmiles to print other entries.
mformula = C8Cl1H6O1
iupac = 2-chloro-1-phenylethanone anion
PubChem = 10757
PubChem LCSS = 10757
cas = 532-27-4
synonyms = 2-CHLOROACETOPHENONE; Phenacyl chloride; 532-27-4; 2-Chloro-1-phenylethanone; CHLOROACETOPHENONE; omega-Chloroacetophenone; Tear Gas; alpha-Chloroacetophenone; Mace (lacrimator); Ethanone, 2-chloro-1-phenyl-; Acetophenone, 2-chloro-; Phenacylchloride; Mace; 1-Chloroacetophenone; Chloromethyl phenyl ketone; Chemical mace; CN (lacrimator); 2-Chloro-1-phenylethan-1-one; Chloracetophenone; Phenyl chloromethyl ketone; a-Chloroacetophenone; NCI-C55107; Phenylchloromethylketone; Caswell No. 179C; .alpha.-Chloroacetophenone; 2-Chloroacetophenone (CN); 2-Chloro-1-phenyl-ethanone; NSC 41666; UNII-88B5039IQG; CCRIS 2370; HSDB 972; EINECS 208-531-1; MFCD00000933; UN1697; .alpha.-Phenacyl chloride; .omega.-Chloroacetophenone; CN; EPA Pesticide Chemical Code 018001; BRN 0507950; AI3-52322; CHEMBL105712; 88B5039IQG; DSSTox_CID_293; DSSTox_RID_75493; DSSTox_GSID_20293; Chloroacetophenone (CN), solid [UN1697] [Poison]; CAS-532-27-4; 2-chloroacetophenon; Chloroacetyl benzene; Benzoylmethyl chloride; 2-chloro acetophenone; 2-chloro-acetophenone; PubChem3264; 2-Chloroacetonephenone; alpha-Phenacyl chloride; Chloroacetophenone, 2-; I+/--chloroacetophenone; W-CHLOROACETOPHENONE; WLN: G1VR; Phenyl chloromethy l ketone; 2-Chloroacetophenone, 98%; SCHEMBL55444; 4-07-00-00641 (Beilstein Handbook Reference); BETA-CHLOROACETOPHENONE; KSC103C9B; Benzeneacetaldehyde, a-chloro-; (2-Chloro-1-oxoethyl)benzene; 1-Phenyl-2-chloro-1-ethanone; BDBM7873; Chloroacetophenone (CN), solid; GTPL6285; PARAGOS 530514; Chloroacetophenone (CN), liquid; DTXSID9020293; ATTERCOP-CHM AT113381; OTAVA-BB 1366928; LABOTEST-BB LTBB002807; NSC41666; STR01480; ZINC1673519; Halomethyl Phenyl Ketone deriv. 21; Tox21_202075; Tox21_300045; ANW-64249; LABOTEST-BB LT03333320; LS-192; NSC-41666; 2-Chloroacetophenone(phenacylchloride); AKOS000200777; AS01163; LS11677; MCULE-1687900460; UN 1697; a-Chloroacetophenone;2-chloroacetophenone; NCGC00091207-01; NCGC00091207-02; NCGC00091207-03; NCGC00091207-04; NCGC00091207-05; NCGC00254035-01; NCGC00259624-01; 8007-12-3; DB-013352; NS00020661; EN300-18309; 2-Chloroacetophenone, purum, >=98.0% (GC); 4636-EP2269992A1; 4636-EP2269994A1; 4636-EP2270001A1; 4636-EP2270004A1; 4636-EP2270014A1; 4636-EP2270018A1; 4636-EP2272510A1; 4636-EP2272517A1; 4636-EP2272825A2; 4636-EP2272837A1; 4636-EP2272848A1; 4636-EP2272972A1; 4636-EP2272973A1; 4636-EP2274983A1; 4636-EP2275105A1; 4636-EP2275395A2; 4636-EP2275416A1; 4636-EP2275422A1; 4636-EP2277848A1; 4636-EP2277858A1; 4636-EP2277862A2; 4636-EP2277865A1; 4636-EP2277866A1; 4636-EP2277869A1; 4636-EP2277870A1; 4636-EP2277871A1; 4636-EP2277872A1; 4636-EP2277876A1; 4636-EP2277877A1; 4636-EP2277882A1; 4636-EP2277898A2; 4636-EP2280005A1; 4636-EP2280008A2; 4636-EP2280282A1; 4636-EP2281810A1; 4636-EP2281815A1; 4636-EP2281823A2; 4636-EP2281861A2; 4636-EP2284148A1; 4636-EP2284149A1; 4636-EP2284157A1; 4636-EP2284178A2; 4636-EP2284179A2; 4636-EP2286915A2; 4636-EP2287154A1; 4636-EP2287165A2; 4636-EP2287166A2; 4636-EP2287167A1; 4636-EP2289509A2; 4636-EP2289868A1; 4636-EP2289871A1; 4636-EP2289876A1; 4636-EP2289884A1; 4636-EP2289891A2; 4636-EP2292088A1; 4636-EP2292227A2; 4636-EP2292234A1; 4636-EP2292595A1; 4636-EP2292607A2; 4636-EP2292608A1; 4636-EP2292614A1; 4636-EP2292620A2; 4636-EP2292621A1; 4636-EP2292625A1; 4636-EP2295402A2; 4636-EP2295408A1; 4636-EP2295412A1; 4636-EP2295413A1; 4636-EP2295415A1; 4636-EP2295422A2; 4636-EP2295429A1; 4636-EP2295433A2; 4636-EP2298305A1; 4636-EP2298761A1; 4636-EP2298776A1; 4636-EP2298780A1; 4636-EP2301544A1; 4636-EP2301932A1; 4636-EP2305627A1; 4636-EP2305636A1; 4636-EP2305640A2; 4636-EP2305652A2; 4636-EP2305655A2; 4636-EP2305668A1; 4636-EP2305675A1; 4636-EP2305677A1; 4636-EP2305688A1; 4636-EP2305689A1; 4636-EP2305695A2; 4636-EP2305696A2; 4636-EP2305697A2; 4636-EP2305698A2; 4636-EP2308812A2; 4636-EP2308828A2; 4636-EP2308840A1; 4636-EP2308844A2; 4636-EP2308845A2; 4636-EP2308846A2; 4636-EP2308849A1; 4636-EP2308850A1; 4636-EP2308852A1; 4636-EP2308866A1; 4636-EP2308872A1; 4636-EP2308876A1; 4636-EP2311464A1; 4636-EP2311801A1; 4636-EP2311802A1; 4636-EP2311803A1; 4636-EP2311820A1; 4636-EP2311823A1; 4636-EP2311825A1; 4636-EP2311836A1; 4636-EP2311837A1; 4636-EP2311840A1; 4636-EP2314574A1; 4636-EP2314576A1; 4636-EP2314580A1; 4636-EP2314584A1; 4636-EP2314588A1; 4636-EP2314590A1; 4636-EP2314593A1; 4636-EP2315502A1; 4636-EP2316829A1; 4636-EP2316832A1; 4636-EP2316833A1; 4636-EP2316834A1; 4636-EP2316835A1; 4636-EP2316974A1; 4636-EP2371795A1; 4636-EP2371814A1; 4636-EP2371823A1; 4636-EP2374790A1; 4636-EP2374791A1; 4636-EP2374792A1; 4636-EP2377845A1; 4636-EP2380869A1; 4636-EP2380870A1; Y-8606; Q284209; Q-200259; Chloroacetophenone (CN), liquid [UN1697] [Poison]; Chloroacetophenone (CN), liquid [UN1697] [Poison]
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 = 57943
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-744951-2020-10-10-17:37:1 (download)
lumo-restricted.cube-744951-2020-10-10-17:37:1 (download)
cosmo.xyz-744951-2020-10-10-17:37:1 (download)
mo_orbital_nwchemarrows-2020-11-26-1-33-110534.out-434905-2020-11-26-2:38:56 (download)
image_resset: api/image_reset/57943
Calculation performed by Eric Bylaska - arrow3.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 24919.500000 seconds (0 days 6 hours 55 minutes 19 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 57943
iupac = 2-chloro-1-phenylethanone anion
mformula = C8Cl1H6O1
inchi = InChI=1S/C8H6ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-2,4-5H,6H2
inchikey = DGBFRMBMQSQQQT-UHFFFAOYSA-N
esmiles = ClCC(=O)c1c[c]ccc1 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 = -844.005653 Hartrees
enthalpy correct.= 0.123978 Hartrees
entropy = 95.386 cal/mol-K
solvation energy = -63.875 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.475 kcal/mol
Honig cavity dispersion = 8.074 kcal/mol
ASA solvent accesible surface area = 322.979 Angstrom2
ASA solvent accesible volume = 312.283 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 16
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch Cl1 C2 1.83563
2 Stretch C2 C3 1.53826
3 Stretch C2 H11 1.08306
4 Stretch C2 H12 1.08391
5 Stretch C3 O4 1.22650
6 Stretch C3 C5 1.46356
7 Stretch C5 C6 1.41713
8 Stretch C5 C10 1.40929
9 Stretch C6 C7 1.40502
10 Stretch C6 H13 1.08677
11 Stretch C7 C8 1.40838
12 Stretch C8 C9 1.40447
13 Stretch C8 H14 1.09135
14 Stretch C9 C10 1.38445
15 Stretch C9 H15 1.08747
16 Stretch C10 H16 1.08199
17 Bend Cl1 C2 C3 111.61995
18 Bend Cl1 C2 H11 105.67971
19 Bend Cl1 C2 H12 105.28171
20 Bend C3 C2 H11 113.92982
21 Bend C3 C2 H12 108.58551
22 Bend H11 C2 H12 111.40484
23 Bend C2 C3 O4 116.34951
24 Bend C2 C3 C5 118.71398
25 Bend O4 C3 C5 124.78260
26 Bend C3 C5 C6 119.63686
27 Bend C3 C5 C10 121.65178
28 Bend C6 C5 C10 118.58451
29 Bend C5 C6 C7 124.62433
30 Bend C5 C6 H13 115.29996
31 Bend C7 C6 H13 120.04845
32 Bend C6 C7 C8 113.21119
33 Bend C7 C8 C9 124.32497
34 Bend C7 C8 H14 119.30450
35 Bend C9 C8 H14 116.35683
36 Bend C8 C9 C10 120.00335
37 Bend C8 C9 H15 120.50809
38 Bend C10 C9 H15 119.41707
39 Bend C5 C10 C9 118.92703
40 Bend C5 C10 H16 121.12553
41 Bend C9 C10 H16 119.87063
42 Dihedral Cl1 C2 C3 O4 89.90423
43 Dihedral Cl1 C2 C3 C5 -94.38798
44 Dihedral C2 C3 C5 C6 -157.43860
45 Dihedral C2 C3 C5 C10 18.40816
46 Dihedral C3 C5 C6 C7 -178.39064
47 Dihedral C3 C5 C6 H13 3.51555
48 Dihedral C3 C5 C10 C9 -178.90921
49 Dihedral C3 C5 C10 H16 4.28235
50 Dihedral O4 C3 C2 H11 -150.49677
51 Dihedral O4 C3 C2 H12 -25.71433
52 Dihedral O4 C3 C5 C6 17.87755
53 Dihedral O4 C3 C5 C10 -166.27569
54 Dihedral C5 C3 C2 H11 25.21102
55 Dihedral C5 C3 C2 H12 149.99346
56 Dihedral C5 C6 C7 C8 -2.62539
57 Dihedral C5 C10 C9 C8 -2.09145
58 Dihedral C5 C10 C9 H15 -179.03285
59 Dihedral C6 C5 C10 C9 -3.02011
60 Dihedral C6 C5 C10 H16 -179.82855
61 Dihedral C6 C7 C8 C9 -2.92071
62 Dihedral C6 C7 C8 H14 175.68197
63 Dihedral C7 C6 C5 C10 5.63534
64 Dihedral C7 C8 C9 C10 5.36823
65 Dihedral C7 C8 C9 H15 -177.72416
66 Dihedral C8 C7 C6 H13 175.38365
67 Dihedral C8 C9 C10 H16 174.75794
68 Dihedral C10 C5 C6 H13 -172.45846
69 Dihedral C10 C9 C8 H14 -173.27191
70 Dihedral H14 C8 C9 H15 3.63569
71 Dihedral H15 C9 C10 H16 -2.18346
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 57943
iupac = 2-chloro-1-phenylethanone anion
mformula = C8Cl1H6O1
InChI = InChI=1S/C8H6ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-2,4-5H,6H2
smiles = ClCC(=O)c1c[c]ccc1
esmiles = ClCC(=O)c1c[c]ccc1 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
---------- 67.82 eV
--- -- ---
---- ----
---- ----
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--- -- ---
---- ----
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--- -- ---
--- -- ---
---- ----
6 - - - -
--- -- ---
7 - - - -
7 - - - -
- - - - --
7 - - - -
7 - - - -
- - - - --
-- -- -- -
--- -- ---
- - - - --
- - - - --
11 - - - -
9 - - - -
10 - - - -
8 - - - -
8 - - - -
8 - - - -
10 - - - -
12 - - - -
15 - - - -
9 - - - -
----------
---------- LUMO= -2.53 eV
HOMO= -5.42 eV ++++++++++
+++ ++ +++
++ ++ ++ +
+ + + + ++
++ ++ ++ +
++++ ++++
++++++++++
++++ ++++
++++++++++
++++ ++++
-29.14 eV ++++++++++
spin eig occ ---------------------------- restricted -29.14 2.00 restricted -23.78 2.00 restricted -23.30 2.00 restricted -20.95 2.00 restricted -20.16 2.00 restricted -19.48 2.00 restricted -17.25 2.00 restricted -16.23 2.00 restricted -14.98 2.00 restricted -14.23 2.00 restricted -13.09 2.00 restricted -13.05 2.00 restricted -12.52 2.00 restricted -12.21 2.00 restricted -11.77 2.00 restricted -11.60 2.00 restricted -10.92 2.00 restricted -10.53 2.00 restricted -10.01 2.00 restricted -9.27 2.00 restricted -9.18 2.00 restricted -8.84 2.00 restricted -7.80 2.00 restricted -7.20 2.00 restricted -6.94 2.00 restricted -5.42 2.00 restricted -2.53 0.00 restricted -0.58 0.00 restricted -0.40 0.00 restricted -0.19 0.00 restricted 0.16 0.00 restricted 0.37 0.00 restricted 0.63 0.00 restricted 0.81 0.00 restricted 1.01 0.00 restricted 1.05 0.00 restricted 1.28 0.00 restricted 1.61 0.00 restricted 1.74 0.00 restricted 1.85 0.00 restricted 1.93 0.00 restricted 2.26 0.00 restricted 2.36 0.00 restricted 2.61 0.00 restricted 2.72 0.00 restricted 2.95 0.00 restricted 3.01 0.00 restricted 3.19 0.00 restricted 3.31 0.00 restricted 3.37 0.00 restricted 3.49 0.00 restricted 3.51 0.00 restricted 3.66 0.00 restricted 3.71 0.00 restricted 3.81 0.00 restricted 3.88 0.00 restricted 4.12 0.00 restricted 4.13 0.00 restricted 4.38 0.00 restricted 4.50 0.00 restricted 4.62 0.00 restricted 4.91 0.00 restricted 5.17 0.00 restricted 5.34 0.00 restricted 5.50 0.00 restricted 5.58 0.00 restricted 5.69 0.00 restricted 5.77 0.00 restricted 5.96 0.00 restricted 6.24 0.00 restricted 6.47 0.00 restricted 6.61 0.00 restricted 7.00 0.00 restricted 7.30 0.00 restricted 7.47 0.00 restricted 7.77 0.00 restricted 7.92 0.00 restricted 8.04 0.00 restricted 8.14 0.00 restricted 8.22 0.00 restricted 8.70 0.00 restricted 9.16 0.00 restricted 9.56 0.00 restricted 9.63 0.00 restricted 9.83 0.00 restricted 10.17 0.00 restricted 10.66 0.00 restricted 10.81 0.00 restricted 11.08 0.00 restricted 11.40 0.00 restricted 11.60 0.00 restricted 11.71 0.00 restricted 11.91 0.00 restricted 12.28 0.00 restricted 12.60 0.00 restricted 12.76 0.00 restricted 12.81 0.00 restricted 13.05 0.00 restricted 13.45 0.00 restricted 13.46 0.00 restricted 13.65 0.00 restricted 13.74 0.00 restricted 14.39 0.00 restricted 14.41 0.00 restricted 14.57 0.00 restricted 14.84 0.00 restricted 14.96 0.00 restricted 15.15 0.00 restricted 15.41 0.00 restricted 15.56 0.00 restricted 15.78 0.00 restricted 15.92 0.00 restricted 16.44 0.00 restricted 16.68 0.00 restricted 16.89 0.00 restricted 17.07 0.00 restricted 17.24 0.00 restricted 17.41 0.00 restricted 17.57 0.00 restricted 17.84 0.00 restricted 18.13 0.00 restricted 18.34 0.00 restricted 18.48 0.00 restricted 18.52 0.00 restricted 18.64 0.00 restricted 18.98 0.00 restricted 19.18 0.00 restricted 19.23 0.00 restricted 19.58 0.00 restricted 19.90 0.00 restricted 19.96 0.00 restricted 20.72 0.00 restricted 20.97 0.00 restricted 21.53 0.00 restricted 22.01 0.00 restricted 22.22 0.00 restricted 22.44 0.00 restricted 23.12 0.00 restricted 23.50 0.00 restricted 23.81 0.00 restricted 24.19 0.00 restricted 25.40 0.00 restricted 25.57 0.00 restricted 26.84 0.00 restricted 27.15 0.00 restricted 27.54 0.00 restricted 27.79 0.00 restricted 28.18 0.00 restricted 28.49 0.00 restricted 28.55 0.00 restricted 29.28 0.00 restricted 29.42 0.00 restricted 29.69 0.00 restricted 30.17 0.00 restricted 30.41 0.00 restricted 30.71 0.00 restricted 31.18 0.00 restricted 31.36 0.00 restricted 31.62 0.00 restricted 31.86 0.00 restricted 32.27 0.00 restricted 32.30 0.00 restricted 32.92 0.00 restricted 33.11 0.00 restricted 33.59 0.00 restricted 34.14 0.00 restricted 34.26 0.00 restricted 34.75 0.00 restricted 35.08 0.00 restricted 35.52 0.00 restricted 35.94 0.00 restricted 36.01 0.00 restricted 36.35 0.00 restricted 36.61 0.00 restricted 36.88 0.00 restricted 37.10 0.00 restricted 37.21 0.00 restricted 37.40 0.00 restricted 37.72 0.00 restricted 37.82 0.00 restricted 38.51 0.00 restricted 38.82 0.00 restricted 39.09 0.00 restricted 39.89 0.00 restricted 40.11 0.00 restricted 40.50 0.00 restricted 41.42 0.00 restricted 41.68 0.00 restricted 41.77 0.00 restricted 42.13 0.00 restricted 42.53 0.00 restricted 42.91 0.00 restricted 43.23 0.00 restricted 44.18 0.00 restricted 45.44 0.00 restricted 45.85 0.00 restricted 46.72 0.00 restricted 47.55 0.00 restricted 48.34 0.00 restricted 48.75 0.00 restricted 49.67 0.00 restricted 51.79 0.00 restricted 53.82 0.00 restricted 54.34 0.00 restricted 55.05 0.00 restricted 55.57 0.00 restricted 56.71 0.00 restricted 58.29 0.00 restricted 61.08 0.00 restricted 62.45 0.00 restricted 63.11 0.00 restricted 63.40 0.00 restricted 65.01 0.00 restricted 65.98 0.00 restricted 66.39 0.00 restricted 67.82 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 48 Total number of negative frequencies = 0 Number of lowest frequencies = 9 (frequency threshold = 500 ) Exact dos norm = 42.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 41.99 9.00 42.00 50.00 41.69 8.69 42.00 100.00 41.27 8.27 42.00 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 = 71.639 kcal/mol ( 0.114164) vibrational contribution to enthalpy correction = 75.428 kcal/mol ( 0.120203) vibrational contribution to Entropy = 24.190 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 = 0.120205 kcal/mol ( 75.430 kcal/mol)
- model vibrational DOS enthalpy correction = 0.120212 kcal/mol ( 75.434 kcal/mol)
- vibrational DOS Entropy = 0.000039 ( 24.294 cal/mol-k)
- model vibrational DOS Entropy = 0.000039 ( 24.309 cal/mol-k)
- original gas Energy = -844.005653 (-529621.539 kcal/mol)
- original gas Enthalpy = -843.881675 (-529543.742 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -843.881673 (-529543.740 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -843.881666 (-529543.736 kcal/mol, delta= 0.006)
- original gas Entropy = 0.000152 ( 95.386 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000152 ( 95.489 cal/mol-k,delta= 0.103)
- model DOS gas Entropy = 0.000152 ( 95.504 cal/mol-k,delta= 0.118)
- original gas Free Energy = -843.926996 (-529572.181 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -843.927043 (-529572.211 kcal/mol, delta= -0.029)
- model DOS gas Free Energy = -843.927043 (-529572.211 kcal/mol, delta= -0.030)
- original sol Free Energy = -844.028787 (-529636.056 kcal/mol)
- unadjusted DOS sol Free Energy = -844.028834 (-529636.086 kcal/mol)
- model DOS sol Free Energy = -844.028834 (-529636.086 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.120002 kcal/mol ( 75.303 kcal/mol)
- model vibrational DOS enthalpy correction = 0.120345 kcal/mol ( 75.518 kcal/mol)
- vibrational DOS Entropy = 0.000039 ( 24.219 cal/mol-k)
- model vibrational DOS Entropy = 0.000040 ( 24.958 cal/mol-k)
- original gas Energy = -844.005653 (-529621.539 kcal/mol)
- original gas Enthalpy = -843.881675 (-529543.742 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -843.881876 (-529543.868 kcal/mol, delta= -0.126)
- model DOS gas Enthalpy = -843.881533 (-529543.653 kcal/mol, delta= 0.089)
- original gas Entropy = 0.000152 ( 95.386 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000152 ( 95.414 cal/mol-k,delta= 0.028)
- model DOS gas Entropy = 0.000153 ( 96.154 cal/mol-k,delta= 0.768)
- original gas Free Energy = -843.926996 (-529572.181 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -843.927210 (-529572.316 kcal/mol, delta= -0.134)
- model DOS gas Free Energy = -843.927219 (-529572.321 kcal/mol, delta= -0.140)
- original sol Free Energy = -844.028787 (-529636.056 kcal/mol)
- unadjusted DOS sol Free Energy = -844.029002 (-529636.191 kcal/mol)
- model DOS sol Free Energy = -844.029010 (-529636.196 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.119761 kcal/mol ( 75.151 kcal/mol)
- model vibrational DOS enthalpy correction = 0.120584 kcal/mol ( 75.667 kcal/mol)
- vibrational DOS Entropy = 0.000036 ( 22.399 cal/mol-k)
- model vibrational DOS Entropy = 0.000038 ( 24.051 cal/mol-k)
- original gas Energy = -844.005653 (-529621.539 kcal/mol)
- original gas Enthalpy = -843.881675 (-529543.742 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -843.882117 (-529544.019 kcal/mol, delta= -0.278)
- model DOS gas Enthalpy = -843.881294 (-529543.503 kcal/mol, delta= 0.239)
- original gas Entropy = 0.000152 ( 95.386 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000149 ( 93.594 cal/mol-k,delta= -1.792)
- model DOS gas Entropy = 0.000152 ( 95.247 cal/mol-k,delta= -0.139)
- original gas Free Energy = -843.926996 (-529572.181 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -843.926587 (-529571.924 kcal/mol, delta= 0.257)
- model DOS gas Free Energy = -843.926549 (-529571.901 kcal/mol, delta= 0.280)
- original sol Free Energy = -844.028787 (-529636.056 kcal/mol)
- unadjusted DOS sol Free Energy = -844.028378 (-529635.800 kcal/mol)
- model DOS sol Free Energy = -844.028341 (-529635.776 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 1.834
2 0.000 0.724
3 0.000 0.702
4 0.000 1.526
5 0.000 1.287
6 0.000 2.072
7 43.690 0.511
8 59.520 1.602
9 140.120 0.609
10 184.340 0.125
11 223.890 0.159
12 306.300 24.398
13 369.000 2.712
14 411.770 4.021
15 483.120 0.193
16 546.950 3.178
17 606.510 2.861
18 635.460 29.275
19 701.430 6.205
20 727.090 20.244
21 745.780 1.167
22 805.130 4.788
23 879.490 2.734
24 914.570 1.697
25 930.200 18.187
26 958.040 5.778
27 995.690 0.844
28 1006.370 1.790
29 1035.710 1.575
30 1120.980 1.673
31 1146.430 11.275
32 1189.200 5.332
33 1260.700 14.509
34 1284.350 8.754
35 1295.930 19.593
36 1343.600 1.234
37 1386.940 5.656
38 1453.650 14.979
39 1474.470 8.899
40 1514.130 29.949
41 1582.400 37.667
42 1673.560 102.613
43 3037.460 25.518
44 3098.340 29.050
45 3103.200 7.383
46 3113.000 4.778
47 3166.810 5.588
48 3180.900 2.756
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DGBFRMBMQSQQQT-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
7507 212.462 212.791 210.901 -92.678 118.223 AB + C --> AC + B "ClCC(=O)c1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> ClCC(=O)c1c[c]c[c]c1 + O ^{-2}"
6194 0.391 -0.753 -2.656 34.063 31.408 AB + C --> AC + B "O=C(CCl)c1ccccc1 + hydroxide ^{-1} --> ClCC(=O)c1c[c]ccc1 ^{-1} + O"
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.