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 = Oc1ccc(cc1)Cl theory{dft} xc{lda} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 40847
Use id=% instead of esmiles to print other entries.
mformula = C6Cl1H5O1
iupac = 4-chlorophenol
PubChem = 4684
PubChem LCSS = 4684
cas = 106-48-9
kegg = C02124 D00149
synonyms = 4-CHLOROPHENOL; p-Chlorophenol; 106-48-9; parachlorophenol; Phenol, 4-chloro-; 4-Hydroxychlorobenzene; Phenol, p-chloro-; Applied 3-78; 4-Monochlorophenol; p-Chlorophenic acid; p-Chlorfenol; 4-Chloro-1-hydroxybenzene; p-Chlorfenol [Czech]; Parachlorophenol [USP]; 4-chloro-phenol; NSC 2877; UNII-3DLC36A01X; CCRIS 642; HSDB 1414; C6H5ClO; EINECS 203-402-6; Parachlorophenol (JAN/USP); AI3-19422; 4-Chlorphenol; CHEBI:28078; WXNZTHHGJRFXKQ-UHFFFAOYSA-N; MFCD00002318; SBB040864; NCGC00090814-01; DSSTox_CID_1871; DSSTox_RID_76376; DSSTox_GSID_21871; p-Chlorophenol, liquid [UN2021] [Keep away from food]; p-Chlorophenol, solid [UN2020] [Keep away from food]; CAS-106-48-9; 4chlorophenol; p-chloro phenol; parachloro phenol; 4-chloro phenol; 4CH; p-Chlorophenol, solid; p-Chlorophenol, liquid; PubChem22009; Spectrum_000939; 4-Chlorophenol solution; AC1L1IPY; AC1Q7AEN; Spectrum2_000968; Spectrum3_000539; Spectrum4_000468; Spectrum5_001228; PARA CHLORO PHENOL; CHLOROPHENOL(4-); WLN: QR DG; 1-Chloro-4-hydroxybenzene; ACMC-2098jw; bmse000461; AC1Q78UH; PHENOXY, 4-CHLORO-; SCHEMBL28864; BSPBio_002157; KBioGR_000916; KBioSS_001419; KSC174K7J; MLS002454432; BIDD:ER0011; CHEMBL57053; DivK1c_000310; SPECTRUM1500460; SPBio_000975; 185787_ALDRICH; 35826_RIEDEL; 3DLC36A01X; 442411_SUPELCO; PARAGOS 390356; ZINC1885; 4-Chlorophenol, 99% 50g; DTXSID1021871; 25865_FLUKA; 35826_FLUKA; BDBM36299; CTK0H4574; HMS500P12; KBio1_000310; KBio2_001419; KBio2_003987; KBio2_006555; KBio3_001657; RARECHEM FH 2C 0018; TIMTEC-BB SBB040864; NSC2877; MolPort-000-872-025; NINDS_000310; OTAVA-BB 1506172; 1121-74-0 (potassium salt); HMS1920F08; HMS2091N08; HMS2230B13; HMS3373O02; LABOTEST-BB LTBB002362; Pharmakon1600-01500460; 1-CHLORO-4-HYDROXY-BENZENE; NSC-2877; ZX-AT022388; 1193-00-6 (hydrochloride salt); AKOS BBS-00004332; Tox21_111028; Tox21_201704; Tox21_302860; ANW-15354; AR-1H7516; CCG-40184; LS-401; NSC757263; OR8830; ZINC00001885; AKOS000118967; Tox21_111028_1; AS00215; CS22792; FCH2250951; MCULE-4022476067; MP-2149; NSC-757263; RP19818; RTR-013097; TRA0010400; IDI1_000310; NCGC00090814-02; NCGC00090814-03; NCGC00090814-04; NCGC00090814-05; NCGC00090814-07; NCGC00256497-01; NCGC00259253-01; AJ-08107; AK130507; AN-22436; BBV-46883662; CJ-00069; KB-09010; OR000586; OR256905; SC-19124; SMR001252242; ZB000430; AB1003203; BB0294945; DB-028832; KB-241041; ST2411367; TL8000232; FT-0618238; ST50214454; EN300-19291; C02124; D00149; 93919-EP2269977A2; 93919-EP2272509A1; 93919-EP2277858A1; 93919-EP2284157A1; 93919-EP2298743A1; 93919-EP2298747A1; 93919-EP2298750A1; 93919-EP2305625A1; AB00052066_06; 148113-EP2269977A2; 148113-EP2280005A1; 148113-EP2289884A1; SR-05000001691; SR-05000001691-1; F0001-0124; p-Chlorophenol, liquid [UN2021] [Keep away from food]; p-Chlorophenol, solid [UN2020] [Keep away from food]; 1-CHLORO-1-(4-CHLOROPHENOXY)-3,3-DIMETHYLBUTANONE; UNII-AZ1041M258 component WXNZTHHGJRFXKQ-UHFFFAOYSA-N; 1-(4-CHLOROPHENOXY)-1-CHLORO-3,3-DIMETHYL-2-BUTANONE; InChI=1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8
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 = 40847
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2017-3-3-12:56:16 (download)
homo-restricted.cube-2017-3-3-12:56:16 (download)
mo_orbital_nwchemarrows.out-641976-2020-11-8-12:37:4 (download)
image_resset: api/image_reset/40847
Calculation performed by we18535
Numbers of cpus used for calculation = 4
Calculation walltime = 40067.700000 seconds (0 days 11 hours 7 minutes 47 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 40847
iupac = 4-chlorophenol
mformula = C6Cl1H5O1
inchi = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
inchikey = WXNZTHHGJRFXKQ-UHFFFAOYSA-N
esmiles = Oc1ccc(cc1)Cl theory{dft} xc{lda} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = lda
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -763.070781 Hartrees
enthalpy correct.= 0.100391 Hartrees
entropy = 82.238 cal/mol-K
solvation energy = -7.937 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.263 kcal/mol
Honig cavity dispersion = 7.016 kcal/mol
ASA solvent accesible surface area = 280.629 Angstrom2
ASA solvent accesible volume = 269.882 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 13
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.38227
2 Stretch C1 C6 1.38442
3 Stretch C1 Cl7 1.73197
4 Stretch C2 C3 1.38331
5 Stretch C2 H8 1.09210
6 Stretch C3 C4 1.38815
7 Stretch C3 H9 1.09564
8 Stretch C4 C5 1.38799
9 Stretch C4 O10 1.35158
10 Stretch C5 C6 1.38103
11 Stretch C5 H11 1.09249
12 Stretch C6 H12 1.09224
13 Stretch O10 H13 0.97337
14 Bend C2 C1 C6 120.58752
15 Bend C2 C1 Cl7 119.69603
16 Bend C6 C1 Cl7 119.71645
17 Bend C1 C2 C3 119.50736
18 Bend C1 C2 H8 119.83051
19 Bend C3 C2 H8 120.66213
20 Bend C2 C3 C4 120.30683
21 Bend C2 C3 H9 119.82148
22 Bend C4 C3 H9 119.87168
23 Bend C3 C4 C5 119.72267
24 Bend C3 C4 O10 122.62363
25 Bend C5 C4 O10 117.65370
26 Bend C4 C5 C6 120.06290
27 Bend C4 C5 H11 118.87224
28 Bend C6 C5 H11 121.06486
29 Bend C1 C6 C5 119.81272
30 Bend C1 C6 H12 119.64928
31 Bend C5 C6 H12 120.53800
32 Bend C4 O10 H13 109.37848
33 Dihedral C1 C2 C3 C4 -0.00007
34 Dihedral C1 C2 C3 H9 -179.99990
35 Dihedral C1 C6 C5 C4 0.00005
36 Dihedral C1 C6 C5 H11 179.99991
37 Dihedral C2 C1 C6 C5 0.00000
38 Dihedral C2 C1 C6 H12 -179.99999
39 Dihedral C2 C3 C4 C5 0.00013
40 Dihedral C2 C3 C4 O10 179.99999
41 Dihedral C3 C2 C1 C6 0.00000
42 Dihedral C3 C2 C1 Cl7 -179.99994
43 Dihedral C3 C4 C5 C6 -0.00012
44 Dihedral C3 C4 C5 H11 -179.99998
45 Dihedral C3 C4 O10 H13 0.00033
46 Dihedral C4 C3 C2 H8 179.99991
47 Dihedral C4 C5 C6 H12 -179.99996
48 Dihedral C5 C4 C3 H9 179.99996
49 Dihedral C5 C4 O10 H13 -179.99980
50 Dihedral C5 C6 C1 Cl7 179.99995
51 Dihedral C6 C1 C2 H8 -179.99998
52 Dihedral C6 C5 C4 O10 -179.99998
53 Dihedral Cl7 C1 C2 H8 0.00008
54 Dihedral Cl7 C1 C6 H12 -0.00004
55 Dihedral H8 C2 C3 H9 0.00007
56 Dihedral H9 C3 C4 O10 -0.00018
57 Dihedral O10 C4 C5 H11 0.00016
58 Dihedral H11 C5 C6 H12 -0.00010
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 40847
iupac = 4-chlorophenol
mformula = C6Cl1H5O1
InChI = InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
smiles = Oc1ccc(cc1)Cl
esmiles = Oc1ccc(cc1)Cl theory{dft} xc{lda} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = lda
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 66.71 eV
---- ----
--- -- ---
----------
---- ----
----------
----------
--- -- ---
---- ----
---- ----
----------
---- ----
----------
- - - - --
-- -- -- -
- - - - --
-- -- -- -
- - - - --
- - - - --
-- -- -- -
- - - - --
---- ----
-- -- -- -
- - - - --
---- ----
10 - - - -
8 - - - -
7 - - - -
8 - - - -
- - - - --
7 - - - -
8 - - - -
15 - - - -
8 - - - -
- - - - --
---- ---- LUMO= -1.83 eV
HOMO= -5.85 eV ++++++++++
++ ++ ++ +
+++ ++ +++
++ ++ ++ +
++++ ++++
++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
-26.91 eV ++++++++++
spin eig occ ---------------------------- restricted -26.91 2.00 restricted -22.56 2.00 restricted -21.08 2.00 restricted -18.97 2.00 restricted -18.19 2.00 restricted -15.92 2.00 restricted -15.16 2.00 restricted -13.95 2.00 restricted -12.69 2.00 restricted -12.13 2.00 restricted -10.99 2.00 restricted -10.81 2.00 restricted -10.68 2.00 restricted -10.13 2.00 restricted -9.73 2.00 restricted -9.59 2.00 restricted -8.61 2.00 restricted -8.03 2.00 restricted -7.89 2.00 restricted -7.02 2.00 restricted -5.85 2.00 restricted -1.83 0.00 restricted -1.42 0.00 restricted -0.74 0.00 restricted -0.33 0.00 restricted -0.12 0.00 restricted 0.18 0.00 restricted 0.73 0.00 restricted 0.86 0.00 restricted 1.01 0.00 restricted 1.11 0.00 restricted 1.49 0.00 restricted 1.85 0.00 restricted 1.98 0.00 restricted 2.10 0.00 restricted 2.28 0.00 restricted 2.71 0.00 restricted 2.72 0.00 restricted 2.79 0.00 restricted 2.94 0.00 restricted 2.95 0.00 restricted 3.02 0.00 restricted 3.16 0.00 restricted 3.24 0.00 restricted 3.33 0.00 restricted 3.59 0.00 restricted 3.70 0.00 restricted 3.80 0.00 restricted 4.18 0.00 restricted 4.39 0.00 restricted 4.59 0.00 restricted 4.64 0.00 restricted 5.04 0.00 restricted 5.26 0.00 restricted 5.30 0.00 restricted 5.74 0.00 restricted 6.06 0.00 restricted 6.31 0.00 restricted 6.36 0.00 restricted 6.60 0.00 restricted 6.66 0.00 restricted 7.10 0.00 restricted 7.22 0.00 restricted 7.34 0.00 restricted 7.71 0.00 restricted 8.18 0.00 restricted 8.68 0.00 restricted 8.85 0.00 restricted 9.08 0.00 restricted 9.26 0.00 restricted 9.79 0.00 restricted 10.41 0.00 restricted 10.45 0.00 restricted 10.68 0.00 restricted 11.05 0.00 restricted 11.06 0.00 restricted 11.20 0.00 restricted 11.42 0.00 restricted 11.72 0.00 restricted 12.26 0.00 restricted 12.62 0.00 restricted 12.64 0.00 restricted 12.80 0.00 restricted 12.94 0.00 restricted 12.98 0.00 restricted 13.61 0.00 restricted 14.43 0.00 restricted 14.43 0.00 restricted 14.58 0.00 restricted 14.66 0.00 restricted 15.00 0.00 restricted 15.17 0.00 restricted 15.76 0.00 restricted 15.94 0.00 restricted 16.12 0.00 restricted 16.13 0.00 restricted 16.28 0.00 restricted 16.78 0.00 restricted 17.01 0.00 restricted 17.12 0.00 restricted 17.16 0.00 restricted 17.72 0.00 restricted 17.82 0.00 restricted 17.89 0.00 restricted 18.12 0.00 restricted 19.43 0.00 restricted 20.15 0.00 restricted 20.16 0.00 restricted 20.44 0.00 restricted 20.81 0.00 restricted 21.64 0.00 restricted 21.88 0.00 restricted 23.02 0.00 restricted 23.41 0.00 restricted 23.58 0.00 restricted 24.10 0.00 restricted 24.54 0.00 restricted 25.64 0.00 restricted 25.74 0.00 restricted 26.41 0.00 restricted 26.77 0.00 restricted 27.32 0.00 restricted 27.61 0.00 restricted 27.75 0.00 restricted 28.11 0.00 restricted 28.66 0.00 restricted 29.59 0.00 restricted 29.88 0.00 restricted 30.39 0.00 restricted 30.90 0.00 restricted 31.17 0.00 restricted 31.66 0.00 restricted 32.00 0.00 restricted 32.85 0.00 restricted 33.05 0.00 restricted 33.19 0.00 restricted 33.32 0.00 restricted 33.47 0.00 restricted 34.28 0.00 restricted 35.09 0.00 restricted 35.33 0.00 restricted 35.68 0.00 restricted 35.81 0.00 restricted 36.00 0.00 restricted 36.72 0.00 restricted 37.20 0.00 restricted 37.41 0.00 restricted 37.85 0.00 restricted 38.70 0.00 restricted 39.45 0.00 restricted 39.54 0.00 restricted 40.44 0.00 restricted 40.48 0.00 restricted 40.80 0.00 restricted 42.55 0.00 restricted 44.77 0.00 restricted 46.07 0.00 restricted 47.17 0.00 restricted 49.06 0.00 restricted 49.24 0.00 restricted 50.95 0.00 restricted 52.16 0.00 restricted 52.45 0.00 restricted 52.51 0.00 restricted 52.91 0.00 restricted 55.05 0.00 restricted 57.61 0.00 restricted 59.00 0.00 restricted 59.34 0.00 restricted 60.98 0.00 restricted 62.65 0.00 restricted 62.77 0.00 restricted 63.61 0.00 restricted 64.55 0.00 restricted 64.70 0.00 restricted 66.71 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 39 Total number of negative frequencies = 0 Number of lowest frequencies = 8 (frequency threshold = 500 ) Exact dos norm = 33.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 33.00 8.00 33.00 50.00 32.99 7.99 33.00 100.00 32.88 7.88 33.00 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 = 58.123 kcal/mol ( 0.092625) vibrational contribution to enthalpy correction = 60.628 kcal/mol ( 0.096616) vibrational contribution to Entropy = 13.205 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 = 0.096618 kcal/mol ( 60.629 kcal/mol)
- model vibrational DOS enthalpy correction = 0.096621 kcal/mol ( 60.631 kcal/mol)
- vibrational DOS Entropy = 0.000021 ( 13.220 cal/mol-k)
- model vibrational DOS Entropy = 0.000021 ( 13.224 cal/mol-k)
- original gas Energy = -763.070781 (-478834.141 kcal/mol)
- original gas Enthalpy = -762.970390 (-478771.144 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -762.970388 (-478771.143 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -762.970385 (-478771.141 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000131 ( 82.238 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000131 ( 82.253 cal/mol-k,delta= 0.015)
- model DOS gas Entropy = 0.000131 ( 82.257 cal/mol-k,delta= 0.019)
- original gas Free Energy = -763.009464 (-478795.663 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -763.009469 (-478795.667 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -763.009468 (-478795.666 kcal/mol, delta= -0.003)
- original sol Free Energy = -763.022112 (-478803.600 kcal/mol)
- unadjusted DOS sol Free Energy = -763.022118 (-478803.604 kcal/mol)
- model DOS sol Free Energy = -763.022116 (-478803.603 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.096653 kcal/mol ( 60.650 kcal/mol)
- model vibrational DOS enthalpy correction = 0.096662 kcal/mol ( 60.656 kcal/mol)
- vibrational DOS Entropy = 0.000022 ( 13.636 cal/mol-k)
- model vibrational DOS Entropy = 0.000022 ( 13.648 cal/mol-k)
- original gas Energy = -763.070781 (-478834.141 kcal/mol)
- original gas Enthalpy = -762.970390 (-478771.144 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -762.970354 (-478771.121 kcal/mol, delta= 0.023)
- model DOS gas Enthalpy = -762.970344 (-478771.116 kcal/mol, delta= 0.029)
- original gas Entropy = 0.000131 ( 82.238 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000132 ( 82.669 cal/mol-k,delta= 0.431)
- model DOS gas Entropy = 0.000132 ( 82.681 cal/mol-k,delta= 0.443)
- original gas Free Energy = -763.009464 (-478795.663 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -763.009633 (-478795.769 kcal/mol, delta= -0.106)
- model DOS gas Free Energy = -763.009629 (-478795.767 kcal/mol, delta= -0.103)
- original sol Free Energy = -763.022112 (-478803.600 kcal/mol)
- unadjusted DOS sol Free Energy = -763.022281 (-478803.706 kcal/mol)
- model DOS sol Free Energy = -763.022277 (-478803.704 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.096679 kcal/mol ( 60.667 kcal/mol)
- model vibrational DOS enthalpy correction = 0.096822 kcal/mol ( 60.757 kcal/mol)
- vibrational DOS Entropy = 0.000023 ( 14.148 cal/mol-k)
- model vibrational DOS Entropy = 0.000023 ( 14.324 cal/mol-k)
- original gas Energy = -763.070781 (-478834.141 kcal/mol)
- original gas Enthalpy = -762.970390 (-478771.144 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -762.970327 (-478771.105 kcal/mol, delta= 0.039)
- model DOS gas Enthalpy = -762.970184 (-478771.015 kcal/mol, delta= 0.129)
- original gas Entropy = 0.000131 ( 82.238 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000133 ( 83.181 cal/mol-k,delta= 0.943)
- model DOS gas Entropy = 0.000133 ( 83.357 cal/mol-k,delta= 1.119)
- original gas Free Energy = -763.009464 (-478795.663 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -763.009849 (-478795.905 kcal/mol, delta= -0.242)
- model DOS gas Free Energy = -763.009790 (-478795.868 kcal/mol, delta= -0.205)
- original sol Free Energy = -763.022112 (-478803.600 kcal/mol)
- unadjusted DOS sol Free Energy = -763.022497 (-478803.842 kcal/mol)
- model DOS sol Free Energy = -763.022438 (-478803.805 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.248
2 -0.000 0.166
3 0.000 0.081
4 0.000 0.127
5 0.000 0.047
6 0.000 0.004
7 120.640 0.008
8 255.930 0.644
9 314.400 0.262
10 365.240 42.504
11 378.990 0.409
12 409.130 4.504
13 413.780 0.429
14 491.800 9.037
15 630.380 0.241
16 646.920 14.313
17 699.940 0.664
18 764.170 4.048
19 804.440 19.075
20 837.240 0.307
21 890.190 0.051
22 918.760 0.017
23 999.280 2.167
24 1077.050 6.354
25 1097.700 19.697
26 1136.350 8.703
27 1150.750 65.048
28 1268.490 14.744
29 1290.890 20.687
30 1393.080 8.861
31 1432.360 6.506
32 1494.770 82.565
33 1618.210 5.974
34 1634.540 10.236
35 3075.090 3.810
36 3111.270 0.242
37 3120.140 0.047
38 3124.270 0.035
39 3710.890 37.136
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = WXNZTHHGJRFXKQ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
16843 -23.884 -26.094 -25.444 0.000 -25.444 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
16842 -23.884 -26.094 -25.444 0.000 -25.444 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
16841 -23.884 -26.094 -25.444 0.000 -25.444 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
16840 -23.884 -26.094 -25.444 0.000 -25.444 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
11664 -44.759 -44.803 -44.044 -3.186 -47.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
11071 1419.785 1309.903 1324.077 0.434 1324.510 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
11069 1426.772 1313.357 1327.189 0.863 1328.052 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
7917 -44.759 -44.813 -44.090 -3.358 -47.447 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
7630 -25.389 -27.360 -26.555 -2.661 -29.216 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
7629 -25.389 -27.360 -26.555 -2.661 -29.216 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
7628 -25.389 -27.360 -26.555 -2.661 -29.216 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
7627 -25.389 -27.360 -26.555 -2.661 -29.216 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
7523 -47.483 -47.604 -46.826 -3.326 -50.151 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
4515 -47.483 -47.606 -46.827 -3.285 -50.112 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
4514 -44.759 -44.815 -44.092 -3.307 -47.399 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
4513 -47.382 -47.784 -46.999 -3.273 -50.272 AB + CD --> AD + BC "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1ccc(Cl)cc1 xc{m06-2x} + O xc{m06-2x}"
4512 -48.402 -48.474 -47.740 -3.287 -51.027 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1ccc(Cl)cc1 xc{lda} + O xc{lda}"
4506 -43.563 -44.355 -43.678 0.000 -43.678 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + O theory{pspw4}"
4505 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
4504 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
4503 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
4502 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
4499 -43.673 -44.277 -43.198 0.000 -43.198 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + O theory{pspw}"
4498 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
4497 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
4496 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
4495 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
4494 -48.991 -49.150 -48.377 -3.516 -51.892 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccc(Cl)cc1 theory{ccsd(t)} + O theory{ccsd(t)}"
4300 -53.048 -53.208 -52.434 -3.516 -55.950 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccc(Cl)cc1 theory{mp2} + O theory{mp2}"
2779 -44.283 -44.447 -43.648 -3.355 -47.003 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1ccc(Cl)cc1 + O"
294 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
293 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
148 -48.402 -48.474 -47.740 -3.287 -51.027 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1ccc(Cl)cc1 xc{lda} + O xc{lda}"
124 -48.402 -48.489 -47.748 -3.248 -50.996 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1ccc(Cl)cc1 xc{lda} + O xc{lda}"
123 -47.382 -47.781 -46.996 -3.253 -50.249 AB + CD --> AD + BC "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1ccc(Cl)cc1 xc{m06-2x} + O xc{m06-2x}"
122 -43.673 -44.277 -43.198 0.000 -43.198 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + O theory{pspw}"
121 -47.483 -47.606 -46.827 -3.285 -50.112 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
120 -44.759 -44.815 -44.092 -3.307 -47.399 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
119 -48.991 -49.150 -48.377 -3.516 -51.892 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccc(Cl)cc1 theory{ccsd(t)} + O theory{ccsd(t)}"
118 -53.048 -53.208 -52.434 -3.516 -55.950 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccc(Cl)cc1 theory{mp2} + O theory{mp2}"
92 -43.563 -44.355 -43.678 0.000 -43.678 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + O theory{pspw4}"
8 -44.283 -44.447 -43.648 -3.355 -47.003 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1ccc(Cl)cc1 + 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.