3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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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 = COC1=C[CH]C(=CC1=O)S theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 78934
Use id=% instead of esmiles to print other entries.
mformula = C7H7O2S1
iupac = COC1=C[CH]C(=CC1=O)S anion
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 = 78934
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-170464-2024-1-31-5:37:6 (download)
lumo-restricted.cube-170464-2024-1-31-5:37:6 (download)
cosmo.xyz-170464-2024-1-31-5:37:6 (download)
mo_orbital_nwchemarrows-2024-1-31-17-38-181189.out-355981-2024-1-31-10:39:36 (download)
image_resset: api/image_reset/78934
Calculation performed by Eric Bylaska - arrow2.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 24385.900000 seconds (0 days 6 hours 46 minutes 25 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 78934
iupac = COC1=C[CH]C(=CC1=O)S anion
mformula = C7H7O2S1
inchi = InChI=1S/C7H7O2S/c1-9-7-3-2-5(10)4-6(7)8/h2-4,10H,1H3
inchikey = JDPGCXZZBGFMPP-UHFFFAOYSA-N
esmiles = COC1=C[CH]C(=CC1=O)S 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 = -819.791630 Hartrees
enthalpy correct.= 0.131365 Hartrees
entropy = 94.249 cal/mol-K
solvation energy = -59.143 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.497 kcal/mol
Honig cavity dispersion = 8.186 kcal/mol
ASA solvent accesible surface area = 327.426 Angstrom2
ASA solvent accesible volume = 310.857 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 17
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.42375
2 Stretch C1 H11 1.09283
3 Stretch C1 H12 1.08925
4 Stretch C1 H13 1.08758
5 Stretch O2 C3 1.38899
6 Stretch C3 C4 1.38281
7 Stretch C3 C8 1.45257
8 Stretch C4 C5 1.40162
9 Stretch C4 H14 1.08396
10 Stretch C5 C6 1.39084
11 Stretch C5 H15 1.08010
12 Stretch C6 C7 1.38808
13 Stretch C6 S10 1.80971
14 Stretch C7 C8 1.43443
15 Stretch C7 H16 1.08210
16 Stretch C8 O9 1.27137
17 Stretch S10 H17 1.34522
18 Bend O2 C1 H11 104.61701
19 Bend O2 C1 H12 112.23658
20 Bend O2 C1 H13 112.07786
21 Bend H11 C1 H12 109.86709
22 Bend H11 C1 H13 110.26804
23 Bend H12 C1 H13 107.76808
24 Bend C1 O2 C3 121.51776
25 Bend O2 C3 C4 114.26394
26 Bend O2 C3 C8 124.14788
27 Bend C4 C3 C8 121.57014
28 Bend C3 C4 C5 122.54786
29 Bend C3 C4 H14 117.58541
30 Bend C5 C4 H14 119.86623
31 Bend C4 C5 C6 117.59097
32 Bend C4 C5 H15 121.03480
33 Bend C6 C5 H15 121.36909
34 Bend C5 C6 C7 121.03532
35 Bend C5 C6 S10 118.09765
36 Bend C7 C6 S10 120.78275
37 Bend C6 C7 C8 123.54873
38 Bend C6 C7 H16 120.67515
39 Bend C8 C7 H16 115.76196
40 Bend C3 C8 C7 113.68218
41 Bend C3 C8 O9 123.91900
42 Bend C7 C8 O9 122.38934
43 Bend C6 S10 H17 98.15391
44 Dihedral C1 O2 C3 C4 -173.57763
45 Dihedral C1 O2 C3 C8 7.95036
46 Dihedral O2 C3 C4 C5 -178.22675
47 Dihedral O2 C3 C4 H14 2.03141
48 Dihedral O2 C3 C8 C7 176.88411
49 Dihedral O2 C3 C8 O9 -2.01768
50 Dihedral C3 O2 C1 H11 176.84415
51 Dihedral C3 O2 C1 H12 57.76297
52 Dihedral C3 O2 C1 H13 -63.67657
53 Dihedral C3 C4 C5 C6 0.85847
54 Dihedral C3 C4 C5 H15 -178.32768
55 Dihedral C3 C8 C7 C6 1.66460
56 Dihedral C3 C8 C7 H16 -176.97226
57 Dihedral C4 C3 C8 C7 -1.48087
58 Dihedral C4 C3 C8 O9 179.61734
59 Dihedral C4 C5 C6 C7 -0.69690
60 Dihedral C4 C5 C6 S10 175.99003
61 Dihedral C5 C4 C3 C8 0.28905
62 Dihedral C5 C6 C7 C8 -0.62614
63 Dihedral C5 C6 C7 H16 177.94646
64 Dihedral C5 C6 S10 H17 129.20474
65 Dihedral C6 C5 C4 H14 -179.40538
66 Dihedral C6 C7 C8 O9 -179.41462
67 Dihedral C7 C6 C5 H15 178.48637
68 Dihedral C7 C6 S10 H17 -54.09960
69 Dihedral C8 C3 C4 H14 -179.45280
70 Dihedral C8 C7 C6 S10 -177.22414
71 Dihedral O9 C8 C7 H16 1.94853
72 Dihedral S10 C6 C5 H15 -4.82670
73 Dihedral S10 C6 C7 H16 1.34846
74 Dihedral H14 C4 C5 H15 1.40847
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 78934
iupac = COC1=C[CH]C(=CC1=O)S anion
mformula = C7H7O2S1
InChI = InChI=1S/C7H7O2S/c1-9-7-3-2-5(10)4-6(7)8/h2-4,10H,1H3
smiles = COC1=C[CH]C(=CC1=O)S
esmiles = COC1=C[CH]C(=CC1=O)S 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
---------- 66.03 eV
--- -- ---
----------
-- -- -- -
----------
---- ----
---- ----
--- -- ---
---- ----
--- -- ---
---- ----
---- ----
6 - - - -
-- -- -- -
- - - - --
8 - - - -
- - - - --
6 - - - -
6 - - - -
- - - - --
- - - - --
-- -- -- -
7 - - - -
- - - - --
6 - - - -
8 - - - -
10 - - - -
6 - - - -
8 - - - -
7 - - - -
11 - - - -
8 - - - -
16 - - - -
11 - - - -
10 - - - - LUMO= -0.51 eV
HOMO= -5.06 eV +++ ++ +++
++++++++++
+ + + + ++
+ + + + ++
++ ++ ++ +
++++++++++
++++ ++++
++++ ++++
++++++++++
++++++++++
++++++++++
-28.76 eV ++++++++++
spin eig occ ---------------------------- restricted -28.76 2.00 restricted -26.81 2.00 restricted -23.12 2.00 restricted -21.22 2.00 restricted -19.65 2.00 restricted -19.62 2.00 restricted -18.07 2.00 restricted -16.44 2.00 restricted -15.54 2.00 restricted -14.11 2.00 restricted -13.33 2.00 restricted -12.68 2.00 restricted -12.59 2.00 restricted -11.75 2.00 restricted -11.64 2.00 restricted -11.20 2.00 restricted -11.00 2.00 restricted -10.46 2.00 restricted -9.86 2.00 restricted -9.54 2.00 restricted -9.39 2.00 restricted -9.19 2.00 restricted -8.68 2.00 restricted -7.25 2.00 restricted -6.43 2.00 restricted -6.26 2.00 restricted -5.06 2.00 restricted -0.51 0.00 restricted -0.19 0.00 restricted 0.05 0.00 restricted 0.17 0.00 restricted 0.24 0.00 restricted 0.40 0.00 restricted 0.76 0.00 restricted 0.82 0.00 restricted 0.90 0.00 restricted 1.04 0.00 restricted 1.35 0.00 restricted 1.49 0.00 restricted 1.78 0.00 restricted 1.91 0.00 restricted 2.10 0.00 restricted 2.29 0.00 restricted 2.44 0.00 restricted 2.66 0.00 restricted 2.90 0.00 restricted 2.98 0.00 restricted 3.12 0.00 restricted 3.18 0.00 restricted 3.28 0.00 restricted 3.32 0.00 restricted 3.48 0.00 restricted 3.62 0.00 restricted 3.78 0.00 restricted 3.89 0.00 restricted 3.99 0.00 restricted 4.04 0.00 restricted 4.17 0.00 restricted 4.29 0.00 restricted 4.37 0.00 restricted 4.52 0.00 restricted 4.77 0.00 restricted 4.98 0.00 restricted 5.04 0.00 restricted 5.26 0.00 restricted 5.57 0.00 restricted 5.76 0.00 restricted 6.06 0.00 restricted 6.30 0.00 restricted 6.35 0.00 restricted 6.96 0.00 restricted 6.99 0.00 restricted 7.21 0.00 restricted 7.31 0.00 restricted 7.57 0.00 restricted 7.70 0.00 restricted 7.89 0.00 restricted 8.26 0.00 restricted 8.35 0.00 restricted 8.52 0.00 restricted 8.60 0.00 restricted 8.73 0.00 restricted 8.95 0.00 restricted 9.17 0.00 restricted 9.38 0.00 restricted 9.61 0.00 restricted 9.79 0.00 restricted 10.13 0.00 restricted 10.48 0.00 restricted 10.74 0.00 restricted 10.91 0.00 restricted 11.50 0.00 restricted 11.73 0.00 restricted 11.89 0.00 restricted 11.98 0.00 restricted 12.25 0.00 restricted 12.46 0.00 restricted 12.61 0.00 restricted 12.97 0.00 restricted 13.86 0.00 restricted 14.24 0.00 restricted 14.34 0.00 restricted 14.57 0.00 restricted 14.68 0.00 restricted 14.79 0.00 restricted 14.95 0.00 restricted 15.44 0.00 restricted 15.59 0.00 restricted 15.65 0.00 restricted 15.76 0.00 restricted 16.12 0.00 restricted 16.29 0.00 restricted 16.50 0.00 restricted 16.66 0.00 restricted 17.00 0.00 restricted 17.29 0.00 restricted 17.46 0.00 restricted 18.01 0.00 restricted 18.08 0.00 restricted 18.17 0.00 restricted 18.17 0.00 restricted 18.47 0.00 restricted 18.69 0.00 restricted 18.84 0.00 restricted 19.21 0.00 restricted 19.68 0.00 restricted 19.94 0.00 restricted 20.01 0.00 restricted 20.68 0.00 restricted 20.90 0.00 restricted 21.50 0.00 restricted 21.69 0.00 restricted 22.03 0.00 restricted 22.59 0.00 restricted 22.97 0.00 restricted 23.24 0.00 restricted 23.62 0.00 restricted 23.73 0.00 restricted 23.92 0.00 restricted 24.40 0.00 restricted 25.09 0.00 restricted 25.41 0.00 restricted 25.63 0.00 restricted 25.89 0.00 restricted 26.91 0.00 restricted 27.31 0.00 restricted 27.62 0.00 restricted 27.81 0.00 restricted 28.22 0.00 restricted 28.46 0.00 restricted 29.10 0.00 restricted 29.65 0.00 restricted 29.73 0.00 restricted 30.06 0.00 restricted 30.38 0.00 restricted 30.74 0.00 restricted 31.29 0.00 restricted 31.43 0.00 restricted 31.78 0.00 restricted 32.10 0.00 restricted 32.55 0.00 restricted 32.76 0.00 restricted 33.11 0.00 restricted 33.49 0.00 restricted 33.53 0.00 restricted 34.07 0.00 restricted 34.34 0.00 restricted 34.70 0.00 restricted 35.35 0.00 restricted 35.70 0.00 restricted 36.00 0.00 restricted 36.25 0.00 restricted 36.37 0.00 restricted 36.55 0.00 restricted 36.84 0.00 restricted 37.17 0.00 restricted 37.23 0.00 restricted 37.68 0.00 restricted 37.73 0.00 restricted 38.41 0.00 restricted 38.89 0.00 restricted 39.35 0.00 restricted 39.64 0.00 restricted 39.84 0.00 restricted 40.09 0.00 restricted 40.60 0.00 restricted 40.96 0.00 restricted 41.27 0.00 restricted 41.93 0.00 restricted 42.03 0.00 restricted 42.11 0.00 restricted 42.60 0.00 restricted 43.02 0.00 restricted 43.16 0.00 restricted 44.69 0.00 restricted 45.13 0.00 restricted 45.93 0.00 restricted 46.63 0.00 restricted 47.76 0.00 restricted 48.61 0.00 restricted 49.21 0.00 restricted 49.65 0.00 restricted 51.44 0.00 restricted 52.02 0.00 restricted 52.51 0.00 restricted 52.94 0.00 restricted 53.68 0.00 restricted 54.22 0.00 restricted 55.45 0.00 restricted 56.98 0.00 restricted 58.65 0.00 restricted 59.90 0.00 restricted 60.42 0.00 restricted 60.71 0.00 restricted 61.15 0.00 restricted 61.34 0.00 restricted 63.35 0.00 restricted 64.59 0.00 restricted 64.83 0.00 restricted 66.03 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 51 Total number of negative frequencies = 1 - w_negative = -97.3 cm-1 Number of lowest frequencies = 11 (frequency threshold = 500 ) Exact dos norm = 45.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 43.98 11.00 45.00 50.00 43.96 10.96 45.00 100.00 43.61 10.61 45.00 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 = 76.053 kcal/mol ( 0.121199) vibrational contribution to enthalpy correction = 80.064 kcal/mol ( 0.127590) vibrational contribution to Entropy = 23.124 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 = 0.127592 kcal/mol ( 80.065 kcal/mol)
- model vibrational DOS enthalpy correction = 0.128717 kcal/mol ( 80.771 kcal/mol)
- vibrational DOS Entropy = 0.000037 ( 23.159 cal/mol-k)
- model vibrational DOS Entropy = 0.000040 ( 25.006 cal/mol-k)
- original gas Energy = -819.791630 (-514427.011 kcal/mol)
- original gas Enthalpy = -819.660265 (-514344.578 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -819.660263 (-514344.576 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -819.659138 (-514343.870 kcal/mol, delta= 0.707)
- original gas Entropy = 0.000150 ( 94.249 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000150 ( 94.284 cal/mol-k,delta= 0.035)
- model DOS gas Entropy = 0.000153 ( 96.132 cal/mol-k,delta= 1.883)
- original gas Free Energy = -819.705046 (-514372.678 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -819.705061 (-514372.687 kcal/mol, delta= -0.009)
- model DOS gas Free Energy = -819.704813 (-514372.532 kcal/mol, delta= 0.146)
- original sol Free Energy = -819.799296 (-514431.821 kcal/mol)
- unadjusted DOS sol Free Energy = -819.799311 (-514431.830 kcal/mol)
- model DOS sol Free Energy = -819.799063 (-514431.675 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.127621 kcal/mol ( 80.084 kcal/mol)
- model vibrational DOS enthalpy correction = 0.128773 kcal/mol ( 80.806 kcal/mol)
- vibrational DOS Entropy = 0.000038 ( 24.091 cal/mol-k)
- model vibrational DOS Entropy = 0.000042 ( 26.063 cal/mol-k)
- original gas Energy = -819.791630 (-514427.011 kcal/mol)
- original gas Enthalpy = -819.660265 (-514344.578 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -819.660234 (-514344.558 kcal/mol, delta= 0.020)
- model DOS gas Enthalpy = -819.659082 (-514343.835 kcal/mol, delta= 0.743)
- original gas Entropy = 0.000150 ( 94.249 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000152 ( 95.216 cal/mol-k,delta= 0.967)
- model DOS gas Entropy = 0.000155 ( 97.188 cal/mol-k,delta= 2.939)
- original gas Free Energy = -819.705046 (-514372.678 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -819.705474 (-514372.947 kcal/mol, delta= -0.268)
- model DOS gas Free Energy = -819.705259 (-514372.812 kcal/mol, delta= -0.134)
- original sol Free Energy = -819.799296 (-514431.821 kcal/mol)
- unadjusted DOS sol Free Energy = -819.799724 (-514432.089 kcal/mol)
- model DOS sol Free Energy = -819.799509 (-514431.955 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.127487 kcal/mol ( 79.999 kcal/mol)
- model vibrational DOS enthalpy correction = 0.129055 kcal/mol ( 80.983 kcal/mol)
- vibrational DOS Entropy = 0.000039 ( 24.494 cal/mol-k)
- model vibrational DOS Entropy = 0.000043 ( 27.251 cal/mol-k)
- original gas Energy = -819.791630 (-514427.011 kcal/mol)
- original gas Enthalpy = -819.660265 (-514344.578 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -819.660368 (-514344.642 kcal/mol, delta= -0.064)
- model DOS gas Enthalpy = -819.658800 (-514343.658 kcal/mol, delta= 0.920)
- original gas Entropy = 0.000150 ( 94.249 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000152 ( 95.619 cal/mol-k,delta= 1.370)
- model DOS gas Entropy = 0.000157 ( 98.376 cal/mol-k,delta= 4.127)
- original gas Free Energy = -819.705046 (-514372.678 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -819.705800 (-514373.151 kcal/mol, delta= -0.473)
- model DOS gas Free Energy = -819.705541 (-514372.989 kcal/mol, delta= -0.311)
- original sol Free Energy = -819.799296 (-514431.821 kcal/mol)
- unadjusted DOS sol Free Energy = -819.800050 (-514432.294 kcal/mol)
- model DOS sol Free Energy = -819.799791 (-514432.132 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -97.290 1.538
2 -0.000 1.120
3 -0.000 0.097
4 0.000 1.260
5 0.000 1.049
6 0.000 0.118
7 0.000 0.546
8 95.080 1.081
9 121.590 3.771
10 171.390 0.139
11 181.870 0.185
12 198.050 0.316
13 287.590 2.392
14 321.060 1.195
15 337.030 0.396
16 397.720 1.409
17 459.860 0.619
18 486.780 2.151
19 592.020 0.505
20 607.440 0.833
21 664.760 4.436
22 705.990 4.430
23 716.540 1.228
24 755.980 5.147
25 838.030 6.852
26 886.000 2.793
27 903.890 0.561
28 917.920 5.724
29 1034.860 0.370
30 1089.750 0.626
31 1120.680 15.273
32 1167.480 0.616
33 1174.340 49.573
34 1225.420 1.288
35 1240.670 71.406
36 1297.670 8.994
37 1353.520 6.822
38 1440.900 17.815
39 1472.310 2.627
40 1480.970 7.904
41 1494.590 22.621
42 1529.060 113.343
43 1541.190 2.884
44 1596.910 38.515
45 2619.020 9.900
46 3013.530 53.167
47 3075.890 8.683
48 3102.540 10.245
49 3150.770 6.218
50 3168.350 5.636
51 3188.470 3.583
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = JDPGCXZZBGFMPP-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17310 -52.715 -53.315 -53.723 43.338 -10.385 AB + C --> AC + B "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + O"
17309 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17308 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17307 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17306 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17305 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17304 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17303 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17302 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17301 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17300 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17299 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17298 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17297 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17296 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17220 393.660 387.242 380.601 -256.271 25.730 AB --> A + B "COc1ccc(cc1O)S --> COc1ccc(cc1[O])S mult{2} + [H] ^{1} + [SHE]"
17219 393.660 387.242 380.601 -256.271 25.730 AB --> A + B "COc1ccc(cc1O)S --> COc1ccc(cc1[O])S mult{2} + [H] ^{1} + [SHE]"
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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.