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The id(s) for emsiles = Cc1ccccc1O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 12967
Use id=% instead of esmiles to print other entries.
mformula = C7H8O1
iupac = 2-methylphenol
PubChem = 335
PubChem LCSS = 335
cas = 95-48-7
kegg = C01542
synonyms = o-cresol; 2-Methylphenol; 2-hydroxytoluene; 2-Cresol; 95-48-7; o-methylphenol; o-Oxytoluene; o-Cresylic acid; o-Toluol; Orthocresol; Phenol, 2-methyl-; o-Hydroxytoluene; o-Methylphenylol; 1-Hydroxy-2-methylbenzene; o-Kresol; ortho-cresol; Cresol, ortho-; Cresol, o-isomer; 2-Hydroxy-1-methylbenzene; Cresol, o-; o-Kresol [German]; hydroxy toluene; 2-methyl phenol; 2-methyl-phenol; 1-Methyl-2-hydroxybenzene; NSC 23076; UNII-YW84DH5I7U; CCRIS 646; Cresylic acid; FEMA No. 3480; CHEBI:28054; HSDB 1813; QWVGKYWNOKOFNN-UHFFFAOYSA-N; EINECS 202-423-8; SBB060100; AI3-00137; TOLUENE,2-HYDROXY (ORTHO-CRESOL); o-Cresol [UN2076] [Poison, Corrosive]; DSSTox_CID_1808; DSSTox_RID_76341; WLN: QR B1; DSSTox_GSID_21808; CAS-95-48-7; 84989-04-8; ortho cresol; m,p-cresol; ZINC00901022; Orthocresol [NF V]; PubChem15714; bmse000433; UN 2076 (Related); 2-Methylphenol (o-cresol); YW84DH5I7U; SCHEMBL16002; C85700_ALDRICH; C85719_ALDRICH; KSC174S1T; MLS002454426; BIDD:ER0677; CHEMBL46931; W348007_ALDRICH; 442361_SUPELCO; AC1L190D; AC1Q2G71; ACMC-1C144; (2-METHYLPHENYL)OXIDANYL; 49542_FLUKA; C85700_SIAL; CTK0H4919; FEMA 3480; HMDB02055; MolPort-019-369-022; 3235-09-4 (potassium salt); HMS2268O24; LABOTEST-BB LTBB001400; 67674-51-5 (ammonium salt); NSC23076; NSC36809; 4549-72-8 (hydrochloride salt); Tox21_202305; Tox21_300021; ANW-40524; NSC-23076; NSC-36809; AKOS000119021; AS00217; LS-1977; MCULE-4124485112; RP18891; RTR-029800; TRA0082153; 6-BUTYL-2,3-DIMETHYLNAPHTHALENE; NCGC00091534-01; NCGC00091534-02; NCGC00091534-03; NCGC00091534-04; NCGC00254140-01; NCGC00259854-01; AJ-24327; AK112795; AN-24319; AN-35821; OR000314; OR036027; OR126009; OR225579; OR240007; OR380417; SC-46731; SMR001252248; ZB015236; METHYL,(2-HYDROXYPHENYL)- (9CI); o-Cresol [UN2076] [Poison, Corrosive]; KB-170155; TR-004390; TR-029800; FT-0656046; ST24031487; ST51046340; Z3651; 7520-EP2277867A2; 7520-EP2280003A2; 7520-EP2292227A2; 7520-EP2295426A1; 7520-EP2295427A1; 7520-EP2295435A1; 7520-EP2298751A2; 7520-EP2302015A1; 7520-EP2305683A1; 7520-EP2308861A1; 7520-EP2311839A1; 7520-EP2314584A1; 7520-EP2314589A1; 7520-EP2316470A2; 7520-EP2316832A1; 7520-EP2316833A1; 7520-EP2316837A1; C01542; 19034-EP2311811A1; 19034-EP2314576A1; 28670-EP2279750A1; 28670-EP2284146A2; 28670-EP2284147A2; 28670-EP2284165A1; 28670-EP2287159A1; 28670-EP2305673A1; 28670-EP2308838A1; 28670-EP2308865A1; 28670-EP2308877A1; 28670-EP2311815A1; 28670-EP2311834A1; 28670-EP2314579A1; 28670-EP2372017A1; 45193-EP2311821A1; 93911-EP2269977A2; 93911-EP2305625A1; 3B4-0424; I01-6865; I01-6991; I01-6992; 3B3-053653; UNII-GF3CGH8D7Z component QWVGKYWNOKOFNN-UHFFFAOYSA-N; InChI=1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H; JZ0
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 = 12967
NWOutput = Link to NWChem Output (download)
Datafiles:
nwchemarrows.out-979737-2017-6-10-14:37:2 (download)
homo-restricted.cube-979737-2017-6-10-14:37:2 (download)
lumo-restricted.cube-979737-2017-6-10-14:37:2 (download)
mo_orbital_nwchemarrows.out-977679-2020-9-29-9:37:2 (download)
image_resset: api/image_reset/12967
Calculation performed by node119.local
Numbers of cpus used for calculation = 24
Calculation walltime = 3438.800000 seconds (0 days 0 hours 57 minutes 18 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 12967
iupac = 2-methylphenol
mformula = C7H8O1
inchi = InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
inchikey = QWVGKYWNOKOFNN-UHFFFAOYSA-N
esmiles = Cc1ccccc1O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -346.489056 Hartrees
enthalpy correct.= 0.140946 Hartrees
entropy = 82.117 cal/mol-K
solvation energy = -6.400 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.270 kcal/mol
Honig cavity dispersion = 7.048 kcal/mol
ASA solvent accesible surface area = 281.933 Angstrom2
ASA solvent accesible volume = 259.766 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 C1 C2 1.39767
2 Stretch C1 C6 1.39054
3 Stretch C1 C7 1.49926
4 Stretch C2 C3 1.38805
5 Stretch C2 O15 1.36065
6 Stretch C3 C4 1.38462
7 Stretch C3 H11 1.08243
8 Stretch C4 C5 1.38764
9 Stretch C4 H12 1.08299
10 Stretch C5 C6 1.38670
11 Stretch C5 H13 1.08229
12 Stretch C6 H14 1.08449
13 Stretch C7 H8 1.08911
14 Stretch C7 H9 1.09546
15 Stretch C7 H10 1.09547
16 Stretch O15 H16 0.95896
17 Bend C2 C1 C6 117.91385
18 Bend C2 C1 C7 120.31452
19 Bend C6 C1 C7 121.77163
20 Bend C1 C2 C3 120.99020
21 Bend C1 C2 O15 121.77634
22 Bend C3 C2 O15 117.23346
23 Bend C2 C3 C4 119.86766
24 Bend C2 C3 H11 118.70001
25 Bend C4 C3 H11 121.43233
26 Bend C3 C4 C5 120.19806
27 Bend C3 C4 H12 119.53540
28 Bend C5 C4 H12 120.26654
29 Bend C4 C5 C6 119.34142
30 Bend C4 C5 H13 120.50942
31 Bend C6 C5 H13 120.14916
32 Bend C1 C6 C5 121.68882
33 Bend C1 C6 H14 118.58315
34 Bend C5 C6 H14 119.72804
35 Bend C1 C7 H8 110.76283
36 Bend C1 C7 H9 111.99267
37 Bend C1 C7 H10 111.99638
38 Bend H8 C7 H9 107.10256
39 Bend H8 C7 H10 107.09444
40 Bend H9 C7 H10 107.62744
41 Bend C2 O15 H16 109.38839
42 Dihedral C1 C2 C3 C4 0.00233
43 Dihedral C1 C2 C3 H11 -179.99949
44 Dihedral C1 C2 O15 H16 0.02874
45 Dihedral C1 C6 C5 C4 0.00109
46 Dihedral C1 C6 C5 H13 -179.99906
47 Dihedral C2 C1 C6 C5 -0.00204
48 Dihedral C2 C1 C6 H14 179.99711
49 Dihedral C2 C1 C7 H8 -179.89259
50 Dihedral C2 C1 C7 H9 60.61490
51 Dihedral C2 C1 C7 H10 -60.40790
52 Dihedral C2 C3 C4 C5 -0.00331
53 Dihedral C2 C3 C4 H12 179.99691
54 Dihedral C3 C2 C1 C6 0.00032
55 Dihedral C3 C2 C1 C7 -179.98749
56 Dihedral C3 C2 O15 H16 -179.97596
57 Dihedral C3 C4 C5 C6 0.00163
58 Dihedral C3 C4 C5 H13 -179.99822
59 Dihedral C4 C3 C2 O15 -179.99301
60 Dihedral C4 C5 C6 H14 -179.99805
61 Dihedral C5 C4 C3 H11 179.99856
62 Dihedral C5 C6 C1 C7 179.98559
63 Dihedral C6 C1 C2 O15 179.99544
64 Dihedral C6 C1 C7 H8 0.12008
65 Dihedral C6 C1 C7 H9 -119.37243
66 Dihedral C6 C1 C7 H10 119.60477
67 Dihedral C6 C5 C4 H12 -179.99860
68 Dihedral C7 C1 C2 O15 0.00763
69 Dihedral C7 C1 C6 H14 -0.01527
70 Dihedral H11 C3 C2 O15 0.00517
71 Dihedral H11 C3 C4 H12 -0.00122
72 Dihedral H12 C4 C5 H13 0.00155
73 Dihedral H13 C5 C6 H14 0.00180
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 12967
iupac = 2-methylphenol
mformula = C7H8O1
InChI = InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
smiles = Cc1ccccc1O
esmiles = Cc1ccccc1O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 14.02 eV
--- -- ---
--- -- ---
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-- -- -- -
---- ----
-- -- -- -
-- -- -- -
---- ----
-- -- -- -
6 - - - -
7 - - - -
6 - - - -
-- -- -- -
- - - - --
---- ----
--- -- --- LUMO= -0.40 eV
HOMO= -6.68 eV ++++++++++
++++++++++
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++++ ++++
+++ ++ +++
+++ ++ +++
++++++++++
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++++ ++++
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-30.07 eV ++++++++++
spin eig occ ---------------------------- restricted -30.07 2.00 restricted -24.28 2.00 restricted -21.99 2.00 restricted -21.04 2.00 restricted -19.54 2.00 restricted -17.26 2.00 restricted -17.20 2.00 restricted -15.34 2.00 restricted -14.11 2.00 restricted -13.32 2.00 restricted -12.48 2.00 restricted -12.36 2.00 restricted -11.75 2.00 restricted -11.38 2.00 restricted -11.29 2.00 restricted -11.11 2.00 restricted -10.09 2.00 restricted -9.93 2.00 restricted -9.65 2.00 restricted -7.39 2.00 restricted -6.68 2.00 restricted -0.40 0.00 restricted -0.05 0.00 restricted 0.00 0.00 restricted 0.34 0.00 restricted 0.55 0.00 restricted 1.10 0.00 restricted 1.13 0.00 restricted 1.14 0.00 restricted 1.47 0.00 restricted 1.87 0.00 restricted 1.96 0.00 restricted 2.10 0.00 restricted 2.35 0.00 restricted 2.61 0.00 restricted 2.95 0.00 restricted 3.18 0.00 restricted 3.20 0.00 restricted 3.43 0.00 restricted 3.44 0.00 restricted 3.57 0.00 restricted 3.73 0.00 restricted 3.77 0.00 restricted 3.80 0.00 restricted 4.08 0.00 restricted 4.17 0.00 restricted 4.48 0.00 restricted 4.53 0.00 restricted 4.61 0.00 restricted 4.97 0.00 restricted 5.04 0.00 restricted 5.14 0.00 restricted 5.17 0.00 restricted 5.37 0.00 restricted 5.71 0.00 restricted 5.88 0.00 restricted 5.90 0.00 restricted 6.22 0.00 restricted 6.56 0.00 restricted 6.91 0.00 restricted 7.64 0.00 restricted 7.75 0.00 restricted 7.89 0.00 restricted 7.91 0.00 restricted 8.18 0.00 restricted 8.37 0.00 restricted 8.63 0.00 restricted 8.70 0.00 restricted 9.11 0.00 restricted 9.79 0.00 restricted 10.05 0.00 restricted 10.25 0.00 restricted 10.46 0.00 restricted 10.73 0.00 restricted 11.51 0.00 restricted 12.09 0.00 restricted 12.12 0.00 restricted 12.49 0.00 restricted 12.74 0.00 restricted 13.00 0.00 restricted 13.51 0.00 restricted 14.02 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 48 Total number of negative frequencies = 0 Number of lowest frequencies = 7 (frequency threshold = 500 ) Exact dos norm = 42.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 42.01 7.00 42.00 50.00 42.00 7.00 42.00 100.00 41.90 6.90 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 = 83.374 kcal/mol ( 0.132865) vibrational contribution to enthalpy correction = 86.076 kcal/mol ( 0.137171) vibrational contribution to Entropy = 14.311 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 = 0.137172 kcal/mol ( 86.077 kcal/mol)
- model vibrational DOS enthalpy correction = 0.137158 kcal/mol ( 86.068 kcal/mol)
- vibrational DOS Entropy = 0.000023 ( 14.326 cal/mol-k)
- model vibrational DOS Entropy = 0.000023 ( 14.306 cal/mol-k)
- original gas Energy = -346.489056 (-217425.163 kcal/mol)
- original gas Enthalpy = -346.348110 (-217336.718 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -346.348108 (-217336.717 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -346.348123 (-217336.727 kcal/mol, delta= -0.008)
- original gas Entropy = 0.000131 ( 82.117 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000131 ( 82.132 cal/mol-k,delta= 0.015)
- model DOS gas Entropy = 0.000131 ( 82.112 cal/mol-k,delta= -0.005)
- original gas Free Energy = -346.387126 (-217361.202 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -346.387132 (-217361.205 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -346.387137 (-217361.208 kcal/mol, delta= -0.007)
- original sol Free Energy = -346.397326 (-217367.602 kcal/mol)
- unadjusted DOS sol Free Energy = -346.397331 (-217367.605 kcal/mol)
- model DOS sol Free Energy = -346.397336 (-217367.608 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.137215 kcal/mol ( 86.104 kcal/mol)
- model vibrational DOS enthalpy correction = 0.137216 kcal/mol ( 86.104 kcal/mol)
- vibrational DOS Entropy = 0.000023 ( 14.730 cal/mol-k)
- model vibrational DOS Entropy = 0.000023 ( 14.731 cal/mol-k)
- original gas Energy = -346.489056 (-217425.163 kcal/mol)
- original gas Enthalpy = -346.348110 (-217336.718 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -346.348066 (-217336.691 kcal/mol, delta= 0.028)
- model DOS gas Enthalpy = -346.348065 (-217336.690 kcal/mol, delta= 0.028)
- original gas Entropy = 0.000131 ( 82.117 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000132 ( 82.536 cal/mol-k,delta= 0.419)
- model DOS gas Entropy = 0.000132 ( 82.537 cal/mol-k,delta= 0.420)
- original gas Free Energy = -346.387126 (-217361.202 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -346.387281 (-217361.299 kcal/mol, delta= -0.097)
- model DOS gas Free Energy = -346.387281 (-217361.299 kcal/mol, delta= -0.097)
- original sol Free Energy = -346.397326 (-217367.602 kcal/mol)
- unadjusted DOS sol Free Energy = -346.397481 (-217367.699 kcal/mol)
- model DOS sol Free Energy = -346.397480 (-217367.699 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.137263 kcal/mol ( 86.134 kcal/mol)
- model vibrational DOS enthalpy correction = 0.137378 kcal/mol ( 86.206 kcal/mol)
- vibrational DOS Entropy = 0.000025 ( 15.677 cal/mol-k)
- model vibrational DOS Entropy = 0.000025 ( 15.852 cal/mol-k)
- original gas Energy = -346.489056 (-217425.163 kcal/mol)
- original gas Enthalpy = -346.348110 (-217336.718 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -346.348017 (-217336.660 kcal/mol, delta= 0.058)
- model DOS gas Enthalpy = -346.347903 (-217336.588 kcal/mol, delta= 0.130)
- original gas Entropy = 0.000131 ( 82.117 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000133 ( 83.483 cal/mol-k,delta= 1.366)
- model DOS gas Entropy = 0.000133 ( 83.658 cal/mol-k,delta= 1.541)
- original gas Free Energy = -346.387126 (-217361.202 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -346.387683 (-217361.551 kcal/mol, delta= -0.349)
- model DOS gas Free Energy = -346.387651 (-217361.531 kcal/mol, delta= -0.330)
- original sol Free Energy = -346.397326 (-217367.602 kcal/mol)
- unadjusted DOS sol Free Energy = -346.397883 (-217367.951 kcal/mol)
- model DOS sol Free Energy = -346.397851 (-217367.932 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.001
2 0.000 0.202
3 0.000 0.160
4 0.000 0.004
5 0.000 0.004
6 0.000 0.274
7 161.000 0.127
8 173.880 0.004
9 266.740 0.002
10 300.680 0.595
11 321.770 54.504
12 437.030 5.445
13 450.170 2.366
14 533.420 0.703
15 554.070 0.513
16 593.200 1.186
17 729.150 5.001
18 765.560 34.445
19 769.920 4.587
20 856.870 4.641
21 865.990 0.941
22 947.630 1.238
23 979.100 0.015
24 996.960 4.480
25 1054.650 0.658
26 1069.770 8.438
27 1131.450 0.068
28 1176.170 6.396
29 1194.210 30.796
30 1251.740 67.429
31 1303.700 30.751
32 1339.300 4.673
33 1389.820 12.728
34 1410.920 2.993
35 1483.690 4.328
36 1485.280 4.406
37 1521.260 4.866
38 1541.710 57.271
39 1653.870 27.871
40 1686.560 4.587
41 3027.770 17.010
42 3077.150 8.269
43 3144.110 4.735
44 3183.090 4.342
45 3198.310 3.302
46 3214.040 6.829
47 3222.260 3.809
48 3885.010 42.009
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = QWVGKYWNOKOFNN-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
19804 -2.167 -10.457 -16.053 1.700 -14.352 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2-methylphenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
19762 -0.318 -0.513 -2.072 3.858 1.786 EA + BCD --> AB + CDE "2-nitrotoluene + water --> 2-methylphenol + nitrous acid"
19724 1.150 1.031 -0.874 0.000 -0.874 EA + BCD --> AB + CDE "2-nitrotoluene theory{pspw} + water theory{pspw} --> 2-methylphenol theory{pspw} + nitrous acid theory{pspw}"
12827 -2.167 -10.457 -16.052 1.420 -14.632 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2-methylphenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
7768 1.546 1.170 -0.379 2.917 2.538 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} + water xc{pbe0} --> 2-methylphenol xc{pbe0} + nitrous acid xc{pbe0}"
2776 -2.167 -10.457 -16.051 1.440 -14.611 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2-methylphenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
2773 -0.600 -0.909 -2.233 2.362 0.130 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2-methylphenol xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
2768 1.546 1.171 -0.378 2.877 2.499 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} + water xc{pbe0} --> 2-methylphenol xc{pbe0} + nitrous acid xc{pbe0}"
2382 1.137 1.145 -0.547 0.000 -0.547 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2-methylphenol xc{pbe0} theory{pspw} + nitrous acid xc{pbe0} theory{pspw}"
2261 1.169 1.032 -0.884 0.000 -0.884 EA + BCD --> AB + CDE "2-nitrotoluene theory{pspw} + water theory{pspw} --> 2-methylphenol theory{pspw} + nitrous acid theory{pspw}"
2219 -0.318 -0.513 -2.072 3.788 1.717 EA + BCD --> AB + CDE "2-nitrotoluene + water --> 2-methylphenol + nitrous acid"
1598 -52.518 -52.367 -55.097 29.246 -25.851 AB + C --> AC + B "Cc1ccccc1N(=O)=O + [OH-] --> Cc1ccccc1O + O=N[O-]"
368 -0.600 -0.909 -2.233 2.362 0.130 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2-methylphenol xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
365 -2.167 -10.457 -16.051 1.440 -14.611 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2-methylphenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
354 1.137 1.145 -0.547 0.000 -0.547 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2-methylphenol xc{pbe0} theory{pspw} + nitrous acid xc{pbe0} theory{pspw}"
353 1.546 1.171 -0.378 2.877 2.499 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} + water xc{pbe0} --> 2-methylphenol xc{pbe0} + nitrous acid xc{pbe0}"
352 1.169 1.032 -0.884 0.000 -0.884 EA + BCD --> AB + CDE "2-nitrotoluene theory{pspw} + water theory{pspw} --> 2-methylphenol theory{pspw} + nitrous acid theory{pspw}"
351 -0.318 -0.513 -2.072 3.788 1.717 EA + BCD --> AB + CDE "2-nitrotoluene + water --> 2-methylphenol + nitrous acid"
14 -52.518 -52.367 -38.884 29.236 -9.648 AB + C --> AC + B "Cc1ccccc1N(=O)=O + [OH-] --> Cc1ccccc1O + O=N[O-]"
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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.