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The id(s) for emsiles = Sc1cccc(c1)Cl theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} are: 43599
Use id=% instead of esmiles to print other entries.
mformula = C6Cl1H5S1
iupac = 3-chlorobenzenethiol
PubChem = 16257
PubChem LCSS = 16257
cas = 2037-31-2
synonyms = 3-CHLOROBENZENETHIOL; 3-Chlorothiophenol; 2037-31-2; m-Chlorothiophenol; Benzenethiol, 3-chloro-; m-Chlorobenzenethiol; 3-chlorobenzene-1-thiol; Benzenethiol, m-chloro-; 3-Chloro thiophenol; 3-Chloro-benzenethiol; 3-Chloromercaptobenzene; m-chlorophenyl mercaptan; CQJDYPZUDYXHLM-UHFFFAOYSA-N; MFCD00004839; 3-chlorothiophenoI; NSC32020; 3-chloro-thiophenol; EINECS 218-010-0; 3-chloro-benzenethio; NSC 32020; PubChem6785; ACMC-1CQWE; AC1L27KT; AC1Q7G9H; 3-Chlorobenzenethiol, 97%; SCHEMBL48358; KSC204E7J; CHEMBL332620; Jsp004165; DTXSID7062116; Benzenethiol, m-chloro- (8CI); CTK1A4274; MolPort-000-153-587; ZINC152948; ACT03002; ANW-24052; NSC-32020; AKOS006223919; NE10360; PS-5376; RP20968; TRA0063909; VZ26687; AK-48008; AN-50303; BR-48008; KB-31373; L518; OR001021; OR191326; OR240033; SC-46622; TL806314; DB-045187; TC-112797; EN300-64688; J-512349
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 = 43599
NWOutput = Link to NWChem Output (download)
Datafiles:
density.cube-868606-2017-7-28-5:37:1 (download)
homo-restricted.cube-868606-2017-7-28-5:37:1 (download)
lumo-restricted.cube-868606-2017-7-28-5:37:1 (download)
image_resset: api/image_reset/43599
Calculation performed by Eric Bylaska - we16124.emsl.pnl.gov
Numbers of cpus used for calculation = 2
Calculation walltime = 24212.500000 seconds (0 days 6 hours 43 minutes 32 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 43599
iupac = 3-chlorobenzenethiol
mformula = C6Cl1H5S1
inchi = InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H
inchikey = CQJDYPZUDYXHLM-UHFFFAOYSA-N
esmiles = Sc1cccc(c1)Cl theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = 0 1
energy = -62.564701 Hartrees
enthalpy correct.= 0.097775 Hartrees
entropy = 82.294 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.340 kcal/mol
Honig cavity dispersion = 7.401 kcal/mol
ASA solvent accesible surface area = 296.031 Angstrom2
ASA solvent accesible volume = 290.945 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 S1 C2 1.76135
2 Stretch S1 H9 1.34110
3 Stretch C2 C3 1.39036
4 Stretch C2 C7 1.39078
5 Stretch C3 C4 1.38164
6 Stretch C3 H10 1.07329
7 Stretch C4 C5 1.38331
8 Stretch C4 H11 1.07370
9 Stretch C5 C6 1.38347
10 Stretch C5 H12 1.07145
11 Stretch C6 C7 1.38144
12 Stretch C6 Cl8 1.73452
13 Stretch C7 H13 1.07277
14 Bend C2 S1 H9 96.43122
15 Bend S1 C2 C3 123.07476
16 Bend S1 C2 C7 117.22464
17 Bend C3 C2 C7 119.70057
18 Bend C2 C3 C4 119.78983
19 Bend C2 C3 H10 120.26999
20 Bend C4 C3 H10 119.94018
21 Bend C3 C4 C5 121.17193
22 Bend C3 C4 H11 119.41769
23 Bend C5 C4 H11 119.41038
24 Bend C4 C5 C6 118.37476
25 Bend C4 C5 H12 121.29949
26 Bend C6 C5 H12 120.32575
27 Bend C5 C6 C7 121.64182
28 Bend C5 C6 Cl8 119.44772
29 Bend C7 C6 Cl8 118.91047
30 Bend C2 C7 C6 119.32106
31 Bend C2 C7 H13 120.85426
32 Bend C6 C7 H13 119.82467
33 Dihedral S1 C2 C3 C4 179.99636
34 Dihedral S1 C2 C3 H10 -0.00807
35 Dihedral S1 C2 C7 C6 179.97244
36 Dihedral S1 C2 C7 H13 0.01175
37 Dihedral C2 C3 C4 C5 0.03544
38 Dihedral C2 C3 C4 H11 -179.98525
39 Dihedral C2 C7 C6 C5 0.03420
40 Dihedral C2 C7 C6 Cl8 -179.94676
41 Dihedral C3 C2 S1 H9 -0.03006
42 Dihedral C3 C2 C7 C6 0.02120
43 Dihedral C3 C2 C7 H13 -179.93948
44 Dihedral C3 C4 C5 C6 0.01871
45 Dihedral C3 C4 C5 H12 -179.97934
46 Dihedral C4 C3 C2 C7 -0.05539
47 Dihedral C4 C5 C6 C7 -0.05397
48 Dihedral C4 C5 C6 Cl8 179.92689
49 Dihedral C5 C4 C3 H10 -179.96015
50 Dihedral C5 C6 C7 H13 179.99530
51 Dihedral C6 C5 C4 H11 -179.96061
52 Dihedral C7 C2 S1 H9 -179.97951
53 Dihedral C7 C2 C3 H10 179.94018
54 Dihedral C7 C6 C5 H12 179.94410
55 Dihedral Cl8 C6 C5 H12 -0.07503
56 Dihedral Cl8 C6 C7 H13 0.01433
57 Dihedral H10 C3 C4 H11 0.01916
58 Dihedral H11 C4 C5 H12 0.04134
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 43599
iupac = 3-chlorobenzenethiol
mformula = C6Cl1H5S1
InChI = InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H
smiles = Sc1cccc(c1)Cl
esmiles = Sc1cccc(c1)Cl theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = 0
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 0.41 eV
---- ----
---- ----
----------
---- ---- LUMO= -1.68 eV
HOMO= -5.65 eV ++++++++++
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-22.56 eV ++++++++++
spin eig occ ---------------------------- restricted -5.65 2.00 restricted -6.38 2.00 restricted -7.53 2.00 restricted -7.59 2.00 restricted -8.59 2.00 restricted -8.66 2.00 restricted -9.13 2.00 restricted -9.70 2.00 restricted -10.16 2.00 restricted -10.79 2.00 restricted -10.92 2.00 restricted -11.60 2.00 restricted -12.14 2.00 restricted -13.16 2.00 restricted -14.95 2.00 restricted -15.38 2.00 restricted -17.83 2.00 restricted -18.59 2.00 restricted -19.89 2.00 restricted -21.36 2.00 restricted -22.56 2.00 restricted 0.41 0.00 restricted 0.08 0.00 restricted -0.00 0.00 restricted -0.47 0.00 restricted -0.74 0.00 restricted -1.18 0.00 restricted -1.61 0.00 restricted -1.68 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 39 Total number of negative frequencies = 0 Number of lowest frequencies = 6 (frequency threshold = 500 ) Exact dos norm = 33.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 33.00 6.00 33.00 50.00 33.00 6.00 33.00 100.00 32.97 5.97 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 = 56.647 kcal/mol ( 0.090273) vibrational contribution to enthalpy correction = 58.986 kcal/mol ( 0.094000) vibrational contribution to Entropy = 11.874 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 = 0.094001 kcal/mol ( 58.987 kcal/mol)
- model vibrational DOS enthalpy correction = 0.093998 kcal/mol ( 58.985 kcal/mol)
- vibrational DOS Entropy = 0.000019 ( 11.885 cal/mol-k)
- model vibrational DOS Entropy = 0.000019 ( 11.881 cal/mol-k)
- original gas Energy = -62.564701 (-39259.942 kcal/mol)
- original gas Enthalpy = -62.466926 (-39198.587 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -62.466924 (-39198.586 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -62.466928 (-39198.589 kcal/mol, delta= -0.001)
- original gas Entropy = 0.000131 ( 82.294 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000131 ( 82.305 cal/mol-k,delta= 0.011)
- model DOS gas Entropy = 0.000131 ( 82.300 cal/mol-k,delta= 0.006)
- original gas Free Energy = -62.506026 (-39223.123 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -62.506030 (-39223.126 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -62.506031 (-39223.127 kcal/mol, delta= -0.003)
- original sol Free Energy = -62.506026 (-39223.123 kcal/mol)
- unadjusted DOS sol Free Energy = -62.506030 (-39223.126 kcal/mol)
- model DOS sol Free Energy = -62.506031 (-39223.127 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.094040 kcal/mol ( 59.011 kcal/mol)
- model vibrational DOS enthalpy correction = 0.094040 kcal/mol ( 59.011 kcal/mol)
- vibrational DOS Entropy = 0.000019 ( 12.155 cal/mol-k)
- model vibrational DOS Entropy = 0.000019 ( 12.155 cal/mol-k)
- original gas Energy = -62.564701 (-39259.942 kcal/mol)
- original gas Enthalpy = -62.466926 (-39198.587 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -62.466885 (-39198.562 kcal/mol, delta= 0.025)
- model DOS gas Enthalpy = -62.466885 (-39198.562 kcal/mol, delta= 0.025)
- original gas Entropy = 0.000131 ( 82.294 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000132 ( 82.575 cal/mol-k,delta= 0.281)
- model DOS gas Entropy = 0.000132 ( 82.575 cal/mol-k,delta= 0.281)
- original gas Free Energy = -62.506026 (-39223.123 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -62.506119 (-39223.182 kcal/mol, delta= -0.058)
- model DOS gas Free Energy = -62.506119 (-39223.182 kcal/mol, delta= -0.058)
- original sol Free Energy = -62.506026 (-39223.123 kcal/mol)
- unadjusted DOS sol Free Energy = -62.506119 (-39223.182 kcal/mol)
- model DOS sol Free Energy = -62.506119 (-39223.182 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.094136 kcal/mol ( 59.071 kcal/mol)
- model vibrational DOS enthalpy correction = 0.094172 kcal/mol ( 59.094 kcal/mol)
- vibrational DOS Entropy = 0.000021 ( 13.063 cal/mol-k)
- model vibrational DOS Entropy = 0.000021 ( 13.112 cal/mol-k)
- original gas Energy = -62.564701 (-39259.942 kcal/mol)
- original gas Enthalpy = -62.466926 (-39198.587 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -62.466789 (-39198.502 kcal/mol, delta= 0.086)
- model DOS gas Enthalpy = -62.466753 (-39198.479 kcal/mol, delta= 0.108)
- original gas Entropy = 0.000131 ( 82.294 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000133 ( 83.483 cal/mol-k,delta= 1.189)
- model DOS gas Entropy = 0.000133 ( 83.532 cal/mol-k,delta= 1.238)
- original gas Free Energy = -62.506026 (-39223.123 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -62.506455 (-39223.392 kcal/mol, delta= -0.269)
- model DOS gas Free Energy = -62.506442 (-39223.384 kcal/mol, delta= -0.261)
- original sol Free Energy = -62.506026 (-39223.123 kcal/mol)
- unadjusted DOS sol Free Energy = -62.506455 (-39223.392 kcal/mol)
- model DOS sol Free Energy = -62.506442 (-39223.384 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.453
2 -0.000 0.825
3 -0.000 0.045
4 -0.000 0.403
5 0.000 0.023
6 0.000 0.036
7 208.570 0.779
8 235.050 0.143
9 273.540 0.002
10 361.630 1.658
11 398.290 1.232
12 430.710 0.007
13 549.080 0.234
14 562.450 6.847
15 585.920 0.369
16 663.030 2.979
17 731.040 1.529
18 780.110 37.154
19 865.360 10.358
20 893.280 0.161
21 923.470 48.225
22 961.300 9.984
23 983.330 1.022
24 986.920 0.056
25 1072.200 35.750
26 1092.470 13.303
27 1125.970 23.971
28 1163.430 5.157
29 1206.770 1.930
30 1407.630 8.876
31 1426.460 4.081
32 1471.430 35.694
33 1569.750 50.960
34 1593.090 69.706
35 2643.660 10.443
36 3094.500 3.524
37 3121.740 0.256
38 3127.590 0.112
39 3134.280 1.715
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = CQJDYPZUDYXHLM-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20536 -33.617 -32.529 -32.792 0.000 -32.792 AB + C --> AC + B "Sc1cccc(Cl)c1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + [SH-] theory{pspw4}"
3254 -33.617 -32.536 -32.806 0.000 -32.806 AB + C --> AC + B "Sc1cccc(Cl)c1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + [SH-] theory{pspw4}"
495 9.987 10.693 12.374 0.000 12.374 AB + C --> AC + B "Fc1cccc(Cl)c1 theory{pspw4} + [SH-] theory{pspw4} --> Sc1cccc(Cl)c1 theory{pspw4} + [F-] theory{pspw4}"
492 -33.617 -32.536 -32.806 0.000 -32.806 AB + C --> AC + B "Sc1cccc(Cl)c1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + [SH-] theory{pspw4}"
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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
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