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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The id(s) for emsiles = Cl/C=C(\Cl)/C theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 80496
Use id=% instead of esmiles to print other entries.
mformula = C3Cl2H4
iupac = Cl/C=C(\Cl)/C
PubChem =
PubChem LCSS =
Search Links to Other Online Resources (may not be available):
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 80496
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-937829-2024-10-29-14:37:2 (download)
lumo-restricted.cube-937829-2024-10-29-14:37:2 (download)
dft-pbe-186270.cosmo.xyz-937829-2024-10-29-14:37:2 (download)
mo_orbital_nwchemarrows-2024-11-7-19-58-186352.out-135844-2024-11-7-12:39:9 (download)
image_resset: api/image_reset/80496
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 221.600000 seconds (0 days 0 hours 3 minutes 41 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 80496
iupac = Cl/C=C(\Cl)/C
mformula = C3Cl2H4
inchi = InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3/b3-2-
inchikey = PPKPKFIWDXDAGC-IHWYPQMZSA-N
esmiles = Cl/C=C(\Cl)/C theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -1036.642310 Hartrees
enthalpy correct.= 0.066994 Hartrees
entropy = 78.100 cal/mol-K
solvation energy = -1.765 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.115 kcal/mol
Honig cavity dispersion = 6.276 kcal/mol
ASA solvent accesible surface area = 251.023 Angstrom2
ASA solvent accesible volume = 245.847 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 9
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.49488
2 Stretch C1 H6 1.09877
3 Stretch C1 H7 1.09996
4 Stretch C1 H8 1.09742
5 Stretch C2 Cl3 1.74760
6 Stretch C2 C4 1.33905
7 Stretch C4 Cl5 1.73042
8 Stretch C4 H9 1.08791
9 Bend C2 C1 H6 110.77845
10 Bend C2 C1 H7 110.71995
11 Bend C2 C1 H8 110.44282
12 Bend H6 C1 H7 107.50829
13 Bend H6 C1 H8 108.68001
14 Bend H7 C1 H8 108.62216
15 Bend C1 C2 Cl3 115.15733
16 Bend C1 C2 C4 123.52944
17 Bend Cl3 C2 C4 121.31148
18 Bend C2 C4 Cl5 125.64059
19 Bend C2 C4 H9 120.45705
20 Bend Cl5 C4 H9 113.90201
21 Dihedral C1 C2 C4 Cl5 -179.46648
22 Dihedral C1 C2 C4 H9 0.30509
23 Dihedral Cl3 C2 C1 H6 55.58557
24 Dihedral Cl3 C2 C1 H7 -63.59412
25 Dihedral Cl3 C2 C1 H8 176.05114
26 Dihedral Cl3 C2 C4 Cl5 0.02957
27 Dihedral Cl3 C2 C4 H9 179.80114
28 Dihedral C4 C2 C1 H6 -124.89010
29 Dihedral C4 C2 C1 H7 115.93020
30 Dihedral C4 C2 C1 H8 -4.42454
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 80496
iupac = Cl/C=C(\Cl)/C
mformula = C3Cl2H4
InChI = InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3/b3-2-
smiles = Cl/C=C(\Cl)/C
esmiles = Cl/C=C(\Cl)/C theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.56 eV
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--- -- ---
- - - - --
- - - - --
7 - - - -
8 - - - -
--- -- ---
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6 - - - -
11 - - - -
7 - - - -
- - - - -- LUMO= -1.38 eV
HOMO= -6.14 eV ++++++++++
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-22.68 eV ++++++++++
spin eig occ ---------------------------- restricted -22.68 2.00 restricted -21.55 2.00 restricted -19.15 2.00 restricted -17.14 2.00 restricted -13.81 2.00 restricted -12.05 2.00 restricted -11.78 2.00 restricted -10.83 2.00 restricted -9.88 2.00 restricted -9.70 2.00 restricted -9.24 2.00 restricted -8.42 2.00 restricted -7.99 2.00 restricted -7.67 2.00 restricted -6.14 2.00 restricted -1.38 0.00 restricted -1.06 0.00 restricted -0.48 0.00 restricted 0.11 0.00 restricted 0.30 0.00 restricted 0.58 0.00 restricted 0.80 0.00 restricted 1.25 0.00 restricted 1.39 0.00 restricted 1.55 0.00 restricted 1.57 0.00 restricted 1.94 0.00 restricted 2.43 0.00 restricted 2.54 0.00 restricted 2.70 0.00 restricted 2.76 0.00 restricted 2.98 0.00 restricted 3.23 0.00 restricted 3.43 0.00 restricted 3.52 0.00 restricted 3.66 0.00 restricted 3.77 0.00 restricted 3.86 0.00 restricted 4.14 0.00 restricted 4.53 0.00 restricted 4.84 0.00 restricted 5.13 0.00 restricted 5.29 0.00 restricted 5.74 0.00 restricted 6.01 0.00 restricted 7.24 0.00 restricted 7.58 0.00 restricted 8.15 0.00 restricted 9.16 0.00 restricted 9.32 0.00 restricted 9.59 0.00 restricted 9.86 0.00 restricted 10.24 0.00 restricted 10.57 0.00 restricted 10.62 0.00 restricted 10.92 0.00 restricted 11.01 0.00 restricted 11.33 0.00 restricted 11.41 0.00 restricted 11.44 0.00 restricted 11.72 0.00 restricted 12.26 0.00 restricted 12.36 0.00 restricted 12.91 0.00 restricted 13.06 0.00 restricted 13.34 0.00 restricted 13.70 0.00 restricted 14.15 0.00 restricted 14.40 0.00 restricted 14.85 0.00 restricted 15.27 0.00 restricted 15.55 0.00 restricted 15.68 0.00 restricted 16.53 0.00 restricted 16.63 0.00 restricted 17.01 0.00 restricted 18.07 0.00 restricted 18.54 0.00 restricted 19.50 0.00 restricted 19.86 0.00 restricted 20.68 0.00 restricted 21.63 0.00 restricted 21.91 0.00 restricted 22.43 0.00 restricted 23.32 0.00 restricted 24.15 0.00 restricted 25.02 0.00 restricted 25.33 0.00 restricted 27.10 0.00 restricted 28.12 0.00 restricted 28.37 0.00 restricted 28.94 0.00 restricted 29.61 0.00 restricted 30.09 0.00 restricted 32.18 0.00 restricted 32.25 0.00 restricted 32.75 0.00 restricted 32.86 0.00 restricted 33.38 0.00 restricted 34.68 0.00 restricted 36.24 0.00 restricted 37.13 0.00 restricted 37.52 0.00 restricted 37.65 0.00 restricted 38.30 0.00 restricted 38.93 0.00 restricted 39.33 0.00 restricted 40.70 0.00 restricted 41.71 0.00 restricted 43.84 0.00 restricted 45.23 0.00 restricted 47.35 0.00 restricted 48.58 0.00 restricted 50.42 0.00 restricted 58.64 0.00 restricted 60.33 0.00 restricted 60.72 0.00 restricted 61.51 0.00 restricted 61.56 0.00 restricted 62.28 0.00 restricted 62.92 0.00 restricted 63.92 0.00 restricted 64.59 0.00 restricted 64.69 0.00 restricted 65.67 0.00 restricted 66.15 0.00 restricted 67.56 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 27 Total number of negative frequencies = 0 Number of lowest frequencies = 6 (frequency threshold = 500 ) Exact dos norm = 21.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 21.00 6.00 21.00 50.00 21.00 6.00 21.00 100.00 20.91 5.91 21.00 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 = 37.747 kcal/mol ( 0.060153) vibrational contribution to enthalpy correction = 39.670 kcal/mol ( 0.063219) vibrational contribution to Entropy = 10.641 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 = 0.063220 kcal/mol ( 39.671 kcal/mol)
- model vibrational DOS enthalpy correction = 0.063215 kcal/mol ( 39.668 kcal/mol)
- vibrational DOS Entropy = 0.000017 ( 10.653 cal/mol-k)
- model vibrational DOS Entropy = 0.000017 ( 10.647 cal/mol-k)
- original gas Energy = -1036.642310 (-650502.866 kcal/mol)
- original gas Enthalpy = -1036.575316 (-650460.826 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1036.575315 (-650460.826 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -1036.575320 (-650460.828 kcal/mol, delta= -0.002)
- original gas Entropy = 0.000124 ( 78.100 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000124 ( 78.112 cal/mol-k,delta= 0.012)
- model DOS gas Entropy = 0.000124 ( 78.106 cal/mol-k,delta= 0.006)
- original gas Free Energy = -1036.612424 (-650484.112 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1036.612429 (-650484.115 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -1036.612430 (-650484.116 kcal/mol, delta= -0.004)
- original sol Free Energy = -1036.615237 (-650485.877 kcal/mol)
- unadjusted DOS sol Free Energy = -1036.615241 (-650485.880 kcal/mol)
- model DOS sol Free Energy = -1036.615243 (-650485.881 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.063247 kcal/mol ( 39.688 kcal/mol)
- model vibrational DOS enthalpy correction = 0.063248 kcal/mol ( 39.689 kcal/mol)
- vibrational DOS Entropy = 0.000017 ( 10.976 cal/mol-k)
- model vibrational DOS Entropy = 0.000017 ( 10.976 cal/mol-k)
- original gas Energy = -1036.642310 (-650502.866 kcal/mol)
- original gas Enthalpy = -1036.575316 (-650460.826 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1036.575288 (-650460.808 kcal/mol, delta= 0.018)
- model DOS gas Enthalpy = -1036.575287 (-650460.808 kcal/mol, delta= 0.018)
- original gas Entropy = 0.000124 ( 78.100 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000125 ( 78.434 cal/mol-k,delta= 0.334)
- model DOS gas Entropy = 0.000125 ( 78.435 cal/mol-k,delta= 0.335)
- original gas Free Energy = -1036.612424 (-650484.112 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1036.612554 (-650484.194 kcal/mol, delta= -0.082)
- model DOS gas Free Energy = -1036.612554 (-650484.193 kcal/mol, delta= -0.082)
- original sol Free Energy = -1036.615237 (-650485.877 kcal/mol)
- unadjusted DOS sol Free Energy = -1036.615367 (-650485.959 kcal/mol)
- model DOS sol Free Energy = -1036.615367 (-650485.958 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.063256 kcal/mol ( 39.694 kcal/mol)
- model vibrational DOS enthalpy correction = 0.063361 kcal/mol ( 39.760 kcal/mol)
- vibrational DOS Entropy = 0.000019 ( 11.739 cal/mol-k)
- model vibrational DOS Entropy = 0.000019 ( 11.901 cal/mol-k)
- original gas Energy = -1036.642310 (-650502.866 kcal/mol)
- original gas Enthalpy = -1036.575316 (-650460.826 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1036.575279 (-650460.803 kcal/mol, delta= 0.023)
- model DOS gas Enthalpy = -1036.575174 (-650460.737 kcal/mol, delta= 0.089)
- original gas Entropy = 0.000124 ( 78.100 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000126 ( 79.198 cal/mol-k,delta= 1.098)
- model DOS gas Entropy = 0.000126 ( 79.359 cal/mol-k,delta= 1.259)
- original gas Free Energy = -1036.612424 (-650484.112 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1036.612908 (-650484.416 kcal/mol, delta= -0.304)
- model DOS gas Free Energy = -1036.612880 (-650484.398 kcal/mol, delta= -0.286)
- original sol Free Energy = -1036.615237 (-650485.877 kcal/mol)
- unadjusted DOS sol Free Energy = -1036.615721 (-650486.181 kcal/mol)
- model DOS sol Free Energy = -1036.615693 (-650486.163 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.379
2 -0.000 1.034
3 -0.000 0.113
4 -0.000 0.561
5 -0.000 0.378
6 0.000 0.224
7 168.710 0.275
8 179.880 0.476
9 237.880 0.183
10 314.850 1.204
11 459.520 3.575
12 467.610 3.366
13 616.940 17.211
14 752.110 20.295
15 822.630 48.721
16 1004.730 21.250
17 1022.220 1.325
18 1088.990 38.587
19 1235.570 18.364
20 1362.690 3.781
21 1419.000 9.807
22 1434.560 8.742
23 1628.180 19.187
24 2968.320 27.266
25 3030.730 5.465
26 3059.460 8.633
27 3142.260 9.598
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = PPKPKFIWDXDAGC-IHWYPQMZSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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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
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