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The id(s) for emsiles = ClCC(=O)c1cc[c]cc1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 58109
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); Chloracetophenone; 2-Chloro-1-phenylethan-1-one; 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; 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 = 58109
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-281010-2020-11-26-12:37:6 (download)
lumo-restricted.cube-281010-2020-11-26-12:37:6 (download)
cosmo.xyz-281010-2020-11-26-12:37:6 (download)
mo_orbital_nwchemarrows-2020-11-29-7-33-111075.out-518991-2020-11-29-8:37:2 (download)
image_resset: api/image_reset/58109
Calculation performed by Eric Bylaska - arrow3.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 26122.600000 seconds (0 days 7 hours 15 minutes 22 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 58109
iupac = 2-chloro-1-phenylethanone anion
mformula = C8Cl1H6O1
inchi = InChI=1S/C8H6ClO/c9-6-8(10)7-4-2-1-3-5-7/h2-5H,6H2
inchikey = CRMZVSZWTQHSEE-UHFFFAOYSA-N
esmiles = ClCC(=O)c1cc[c]cc1 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 = -844.010794 Hartrees
enthalpy correct.= 0.124292 Hartrees
entropy = 94.809 cal/mol-K
solvation energy = -62.356 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.474 kcal/mol
Honig cavity dispersion = 8.071 kcal/mol
ASA solvent accesible surface area = 322.832 Angstrom2
ASA solvent accesible volume = 312.376 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 1.83241
2 Stretch C2 C3 1.53576
3 Stretch C2 H11 1.08325
4 Stretch C2 H12 1.08343
5 Stretch C3 O4 1.22965
6 Stretch C3 C5 1.45546
7 Stretch C5 C6 1.41035
8 Stretch C5 C10 1.41031
9 Stretch C6 C7 1.38521
10 Stretch C6 H13 1.08429
11 Stretch C7 C8 1.42350
12 Stretch C7 H14 1.09032
13 Stretch C8 C9 1.41948
14 Stretch C9 C10 1.38841
15 Stretch C9 H15 1.09039
16 Stretch C10 H16 1.08534
17 Bend Cl1 C2 C3 111.87987
18 Bend Cl1 C2 H11 105.73178
19 Bend Cl1 C2 H12 105.44999
20 Bend C3 C2 H11 113.90922
21 Bend C3 C2 H12 108.27523
22 Bend H11 C2 H12 111.28567
23 Bend C2 C3 O4 116.06736
24 Bend C2 C3 C5 119.14666
25 Bend O4 C3 C5 124.74094
26 Bend C3 C5 C6 119.60869
27 Bend C3 C5 C10 123.37067
28 Bend C6 C5 C10 117.01787
29 Bend C5 C6 C7 120.50272
30 Bend C5 C6 H13 118.00015
31 Bend C7 C6 H13 121.49478
32 Bend C6 C7 C8 124.92064
33 Bend C6 C7 H14 116.42756
34 Bend C8 C7 H14 118.65031
35 Bend C7 C8 C9 112.16750
36 Bend C8 C9 C10 124.79898
37 Bend C8 C9 H15 118.90183
38 Bend C10 C9 H15 116.29812
39 Bend C5 C10 C9 120.57654
40 Bend C5 C10 H16 120.10524
41 Bend C9 C10 H16 119.31256
42 Dihedral Cl1 C2 C3 O4 94.05314
43 Dihedral Cl1 C2 C3 C5 -88.27174
44 Dihedral C2 C3 C5 C6 -175.61059
45 Dihedral C2 C3 C5 C10 3.76589
46 Dihedral C3 C5 C6 C7 178.68103
47 Dihedral C3 C5 C6 H13 -0.76941
48 Dihedral C3 C5 C10 C9 -178.87217
49 Dihedral C3 C5 C10 H16 1.99873
50 Dihedral O4 C3 C2 H11 -146.10260
51 Dihedral O4 C3 C2 H12 -21.72868
52 Dihedral O4 C3 C5 C6 1.84784
53 Dihedral O4 C3 C5 C10 -178.77568
54 Dihedral C5 C3 C2 H11 31.57252
55 Dihedral C5 C3 C2 H12 155.94644
56 Dihedral C5 C6 C7 C8 -0.12891
57 Dihedral C5 C6 C7 H14 -179.67703
58 Dihedral C5 C10 C9 C8 0.58932
59 Dihedral C5 C10 C9 H15 -179.79411
60 Dihedral C6 C5 C10 C9 0.51933
61 Dihedral C6 C5 C10 H16 -178.60977
62 Dihedral C6 C7 C8 C9 1.11602
63 Dihedral C7 C6 C5 C10 -0.73446
64 Dihedral C7 C8 C9 C10 -1.34503
65 Dihedral C7 C8 C9 H15 179.04763
66 Dihedral C8 C7 C6 H13 179.30204
67 Dihedral C8 C9 C10 H16 179.72527
68 Dihedral C9 C8 C7 H14 -179.34509
69 Dihedral C10 C5 C6 H13 179.81509
70 Dihedral H13 C6 C7 H14 -0.24609
71 Dihedral H15 C9 C10 H16 -0.65816
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 58109
iupac = 2-chloro-1-phenylethanone anion
mformula = C8Cl1H6O1
InChI = InChI=1S/C8H6ClO/c9-6-8(10)7-4-2-1-3-5-7/h2-5H,6H2
smiles = ClCC(=O)c1cc[c]cc1
esmiles = ClCC(=O)c1cc[c]cc1 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
---- ---- 66.24 eV
---- ----
---- ----
----------
----------
---- ----
--- -- ---
---- ----
---- ----
---- ----
--- -- ---
-- -- -- -
6 - - - -
-- -- -- -
7 - - - -
- - - - --
6 - - - -
8 - - - -
- - - - --
-- -- -- -
--- -- ---
-- -- -- -
- - - - --
9 - - - -
10 - - - -
8 - - - -
9 - - - -
9 - - - -
6 - - - -
8 - - - -
10 - - - -
16 - - - -
11 - - - -
8 - - - -
---------- LUMO= -2.51 eV
HOMO= -5.55 eV ++++++++++
+++ ++ +++
++ ++ ++ +
6 + + + +
+++ ++ +++
++++ ++++
++++++++++
++++++++++
++++ ++++
++++ ++++
-29.06 eV ++++++++++
spin eig occ ---------------------------- restricted -29.06 2.00 restricted -23.79 2.00 restricted -23.32 2.00 restricted -20.80 2.00 restricted -20.37 2.00 restricted -19.44 2.00 restricted -17.06 2.00 restricted -16.32 2.00 restricted -15.26 2.00 restricted -14.23 2.00 restricted -13.06 2.00 restricted -12.56 2.00 restricted -12.47 2.00 restricted -12.24 2.00 restricted -11.76 2.00 restricted -11.38 2.00 restricted -11.14 2.00 restricted -10.98 2.00 restricted -9.95 2.00 restricted -9.21 2.00 restricted -8.94 2.00 restricted -8.83 2.00 restricted -7.74 2.00 restricted -7.19 2.00 restricted -7.00 2.00 restricted -5.55 2.00 restricted -2.51 0.00 restricted -0.60 0.00 restricted -0.42 0.00 restricted -0.22 0.00 restricted 0.20 0.00 restricted 0.31 0.00 restricted 0.77 0.00 restricted 0.86 0.00 restricted 0.92 0.00 restricted 1.18 0.00 restricted 1.27 0.00 restricted 1.65 0.00 restricted 1.70 0.00 restricted 1.84 0.00 restricted 2.01 0.00 restricted 2.27 0.00 restricted 2.48 0.00 restricted 2.61 0.00 restricted 2.69 0.00 restricted 2.95 0.00 restricted 3.05 0.00 restricted 3.20 0.00 restricted 3.28 0.00 restricted 3.37 0.00 restricted 3.38 0.00 restricted 3.59 0.00 restricted 3.71 0.00 restricted 3.82 0.00 restricted 3.84 0.00 restricted 3.94 0.00 restricted 4.07 0.00 restricted 4.19 0.00 restricted 4.41 0.00 restricted 4.55 0.00 restricted 4.63 0.00 restricted 4.90 0.00 restricted 5.11 0.00 restricted 5.30 0.00 restricted 5.56 0.00 restricted 5.62 0.00 restricted 5.73 0.00 restricted 5.79 0.00 restricted 5.96 0.00 restricted 6.31 0.00 restricted 6.53 0.00 restricted 6.81 0.00 restricted 7.04 0.00 restricted 7.46 0.00 restricted 7.82 0.00 restricted 7.90 0.00 restricted 7.95 0.00 restricted 8.05 0.00 restricted 8.30 0.00 restricted 8.59 0.00 restricted 9.15 0.00 restricted 9.52 0.00 restricted 9.69 0.00 restricted 10.10 0.00 restricted 10.42 0.00 restricted 10.64 0.00 restricted 10.91 0.00 restricted 11.19 0.00 restricted 11.35 0.00 restricted 11.69 0.00 restricted 11.87 0.00 restricted 11.91 0.00 restricted 12.10 0.00 restricted 12.52 0.00 restricted 12.58 0.00 restricted 12.77 0.00 restricted 12.97 0.00 restricted 13.00 0.00 restricted 13.39 0.00 restricted 13.79 0.00 restricted 13.94 0.00 restricted 14.08 0.00 restricted 14.39 0.00 restricted 14.62 0.00 restricted 14.81 0.00 restricted 14.90 0.00 restricted 15.07 0.00 restricted 15.45 0.00 restricted 15.48 0.00 restricted 15.70 0.00 restricted 16.11 0.00 restricted 16.54 0.00 restricted 16.74 0.00 restricted 16.81 0.00 restricted 17.11 0.00 restricted 17.22 0.00 restricted 17.37 0.00 restricted 17.48 0.00 restricted 17.88 0.00 restricted 17.99 0.00 restricted 18.28 0.00 restricted 18.55 0.00 restricted 18.59 0.00 restricted 18.68 0.00 restricted 18.82 0.00 restricted 19.08 0.00 restricted 19.25 0.00 restricted 19.67 0.00 restricted 19.84 0.00 restricted 20.18 0.00 restricted 20.50 0.00 restricted 20.80 0.00 restricted 21.52 0.00 restricted 21.94 0.00 restricted 22.07 0.00 restricted 22.37 0.00 restricted 23.15 0.00 restricted 23.54 0.00 restricted 24.05 0.00 restricted 24.27 0.00 restricted 25.65 0.00 restricted 25.78 0.00 restricted 26.27 0.00 restricted 27.06 0.00 restricted 27.66 0.00 restricted 27.82 0.00 restricted 28.07 0.00 restricted 28.52 0.00 restricted 28.83 0.00 restricted 29.09 0.00 restricted 29.58 0.00 restricted 29.75 0.00 restricted 30.39 0.00 restricted 30.66 0.00 restricted 30.81 0.00 restricted 31.07 0.00 restricted 31.41 0.00 restricted 31.47 0.00 restricted 31.91 0.00 restricted 32.17 0.00 restricted 32.41 0.00 restricted 32.84 0.00 restricted 33.05 0.00 restricted 33.60 0.00 restricted 34.09 0.00 restricted 34.13 0.00 restricted 34.34 0.00 restricted 34.92 0.00 restricted 35.26 0.00 restricted 35.83 0.00 restricted 36.04 0.00 restricted 36.45 0.00 restricted 36.65 0.00 restricted 36.92 0.00 restricted 37.22 0.00 restricted 37.31 0.00 restricted 37.42 0.00 restricted 37.90 0.00 restricted 38.10 0.00 restricted 38.28 0.00 restricted 38.72 0.00 restricted 39.27 0.00 restricted 40.01 0.00 restricted 40.12 0.00 restricted 40.88 0.00 restricted 41.10 0.00 restricted 41.50 0.00 restricted 41.92 0.00 restricted 42.30 0.00 restricted 42.58 0.00 restricted 42.77 0.00 restricted 43.51 0.00 restricted 44.09 0.00 restricted 44.69 0.00 restricted 45.78 0.00 restricted 46.60 0.00 restricted 47.33 0.00 restricted 48.34 0.00 restricted 49.24 0.00 restricted 49.81 0.00 restricted 51.58 0.00 restricted 53.80 0.00 restricted 54.42 0.00 restricted 55.43 0.00 restricted 55.88 0.00 restricted 56.16 0.00 restricted 58.50 0.00 restricted 60.45 0.00 restricted 62.60 0.00 restricted 63.27 0.00 restricted 63.77 0.00 restricted 65.13 0.00 restricted 65.74 0.00 restricted 66.24 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 42.00 9.00 42.00 50.00 41.71 8.71 42.00 100.00 41.29 8.29 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 = 71.903 kcal/mol ( 0.114584) vibrational contribution to enthalpy correction = 75.626 kcal/mol ( 0.120517) vibrational contribution to Entropy = 23.607 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 = 0.120519 kcal/mol ( 75.627 kcal/mol)
- model vibrational DOS enthalpy correction = 0.120516 kcal/mol ( 75.625 kcal/mol)
- vibrational DOS Entropy = 0.000038 ( 23.699 cal/mol-k)
- model vibrational DOS Entropy = 0.000038 ( 23.692 cal/mol-k)
- original gas Energy = -844.010794 (-529624.765 kcal/mol)
- original gas Enthalpy = -843.886502 (-529546.771 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -843.886500 (-529546.769 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -843.886503 (-529546.771 kcal/mol, delta= -0.001)
- original gas Entropy = 0.000151 ( 94.809 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000151 ( 94.902 cal/mol-k,delta= 0.093)
- model DOS gas Entropy = 0.000151 ( 94.895 cal/mol-k,delta= 0.086)
- original gas Free Energy = -843.931549 (-529575.038 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -843.931590 (-529575.064 kcal/mol, delta= -0.026)
- model DOS gas Free Energy = -843.931590 (-529575.064 kcal/mol, delta= -0.026)
- original sol Free Energy = -844.030919 (-529637.394 kcal/mol)
- unadjusted DOS sol Free Energy = -844.030961 (-529637.420 kcal/mol)
- model DOS sol Free Energy = -844.030961 (-529637.420 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.120334 kcal/mol ( 75.511 kcal/mol)
- model vibrational DOS enthalpy correction = 0.120655 kcal/mol ( 75.712 kcal/mol)
- vibrational DOS Entropy = 0.000038 ( 23.781 cal/mol-k)
- model vibrational DOS Entropy = 0.000039 ( 24.456 cal/mol-k)
- original gas Energy = -844.010794 (-529624.765 kcal/mol)
- original gas Enthalpy = -843.886502 (-529546.771 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -843.886684 (-529546.885 kcal/mol, delta= -0.115)
- model DOS gas Enthalpy = -843.886364 (-529546.684 kcal/mol, delta= 0.086)
- original gas Entropy = 0.000151 ( 94.809 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000151 ( 94.983 cal/mol-k,delta= 0.174)
- model DOS gas Entropy = 0.000152 ( 95.659 cal/mol-k,delta= 0.850)
- original gas Free Energy = -843.931549 (-529575.038 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -843.931814 (-529575.204 kcal/mol, delta= -0.166)
- model DOS gas Free Energy = -843.931815 (-529575.205 kcal/mol, delta= -0.167)
- original sol Free Energy = -844.030919 (-529637.394 kcal/mol)
- unadjusted DOS sol Free Energy = -844.031184 (-529637.560 kcal/mol)
- model DOS sol Free Energy = -844.031185 (-529637.561 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.120091 kcal/mol ( 75.358 kcal/mol)
- model vibrational DOS enthalpy correction = 0.120893 kcal/mol ( 75.862 kcal/mol)
- vibrational DOS Entropy = 0.000035 ( 21.952 cal/mol-k)
- model vibrational DOS Entropy = 0.000037 ( 23.526 cal/mol-k)
- original gas Energy = -844.010794 (-529624.765 kcal/mol)
- original gas Enthalpy = -843.886502 (-529546.771 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -843.886928 (-529547.038 kcal/mol, delta= -0.267)
- model DOS gas Enthalpy = -843.886126 (-529546.535 kcal/mol, delta= 0.236)
- original gas Entropy = 0.000151 ( 94.809 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000148 ( 93.154 cal/mol-k,delta= -1.655)
- model DOS gas Entropy = 0.000151 ( 94.728 cal/mol-k,delta= -0.081)
- original gas Free Energy = -843.931549 (-529575.038 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -843.931188 (-529574.812 kcal/mol, delta= 0.226)
- model DOS gas Free Energy = -843.931134 (-529574.778 kcal/mol, delta= 0.260)
- original sol Free Energy = -844.030919 (-529637.394 kcal/mol)
- unadjusted DOS sol Free Energy = -844.030559 (-529637.168 kcal/mol)
- model DOS sol Free Energy = -844.030504 (-529637.133 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 2.170
2 -0.000 1.294
3 -0.000 1.722
4 -0.000 0.394
5 0.000 2.403
6 0.000 0.175
7 47.730 0.083
8 59.610 0.211
9 139.350 4.985
10 187.280 0.383
11 237.920 3.785
12 364.880 0.640
13 371.810 2.231
14 392.510 6.173
15 464.790 0.648
16 554.380 10.744
17 634.930 22.119
18 642.120 1.129
19 671.810 2.606
20 740.090 2.167
21 763.890 1.925
22 832.550 2.264
23 855.530 0.936
24 919.250 1.603
25 964.580 0.651
26 971.920 0.138
27 995.400 0.957
28 1021.720 3.964
29 1040.840 0.626
30 1103.000 0.847
31 1153.350 27.574
32 1203.880 14.962
33 1270.810 5.807
34 1277.780 1.424
35 1314.680 26.326
36 1339.680 16.688
37 1406.150 3.343
38 1468.200 12.800
39 1478.890 3.774
40 1524.940 20.781
41 1572.390 75.984
42 1667.550 101.312
43 3046.080 7.615
44 3052.820 46.123
45 3116.800 10.301
46 3128.810 11.322
47 3145.150 10.706
48 3174.900 3.184
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = CRMZVSZWTQHSEE-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
5074 -2.834 -3.785 -5.540 35.583 30.043 AB + C --> AC + B "c1ccc(cc1)C(=O)CCl + hydroxide ^{-1} --> ClCC(=O)c1cc[c]cc1 ^{-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.