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 = Cl/[C]=C\Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2} are: 78980
Use id=% instead of esmiles to print other entries.
mformula = C2Cl2H1
iupac = Cl/[C]=C\Cl doublet radical
PubChem =
PubChem LCSS =
Search Links to Other Online Resources (may not be available):
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 78980
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-beta.cube-317774-2024-2-1-12:37:43 (download)
lumo-alpha.cube-317774-2024-2-1-12:37:43 (download)
homo-alpha.cube-317774-2024-2-1-12:37:43 (download)
homo-beta.cube-317774-2024-2-1-12:37:43 (download)
dft-b3lyp-181270.cosmo.xyz-317774-2024-2-1-12:37:43 (download)
mo_orbital_nwchemarrows-2025-4-21-18-51-188492.out-534915-2025-4-23-18:37:2 (download)
image_resset: api/image_reset/78980
Calculation performed by Eric Bylaska - arrow14.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 852.300000 seconds (0 days 0 hours 14 minutes 12 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 78980
iupac = Cl/[C]=C\Cl doublet radical
mformula = C2Cl2H1
inchi = InChI=1S/C2HCl2/c3-1-2-4/h1H
inchikey = COEAGUCZYNIEPG-UHFFFAOYSA-N
esmiles = Cl/[C]=C\Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 2
energy = -997.184785 Hartrees
enthalpy correct.= 0.026658 Hartrees
entropy = 70.922 cal/mol-K
solvation energy = -1.126 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.944 kcal/mol
Honig cavity dispersion = 5.421 kcal/mol
ASA solvent accesible surface area = 216.837 Angstrom2
ASA solvent accesible volume = 221.892 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 5
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch Cl1 C2 1.76500
2 Stretch C2 C3 1.30498
3 Stretch C2 H5 1.07787
4 Stretch C3 Cl4 1.66783
5 Bend Cl1 C2 C3 123.75361
6 Bend Cl1 C2 H5 113.57421
7 Bend C3 C2 H5 122.67218
8 Bend C2 C3 Cl4 138.09015
9 Dihedral Cl1 C2 C3 Cl4 -0.00036
10 Dihedral Cl4 C3 C2 H5 -179.99946
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 78980
iupac = Cl/[C]=C\Cl doublet radical
mformula = C2Cl2H1
InChI = InChI=1S/C2HCl2/c3-1-2-4/h1H
smiles = Cl/[C]=C\Cl
esmiles = Cl/[C]=C\Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
--- -- --- 67.95 eV ---- ---- 68.01 eV
---------- ----------
--- -- --- -- -- -- -
- - - - -- -- -- -- -
---------- ----------
---------- ----------
---- ---- ---- ----
---------- ----------
---------- ----------
---- ---- ---- ----
---- ---- ---- ----
---------- ----------
---------- ----------
---------- ----------
---- ---- ---- ----
---- ---- ---- ----
---- ---- ---- ----
---- ---- ---- ----
-- -- -- - -- -- -- -
--- -- --- --- -- ---
- - - - -- 6 - - - -
8 - - - - 7 - - - -
---------- ----------
---------- ----------
--- -- --- --- -- ---
8 - - - - 8 - - - -
6 - - - - 6 - - - -
--- -- ---LUMO= -0.70 eV --- -- ---
----------LUMO= -3.68 eV
HOMO= -7.34 eV++++ ++++ HOMO= -7.36 eV++++++++++
+++ ++ +++ +++ ++ +++
++++++++++ ++++ ++++
++++ ++++ ++++++++++
++++++++++ ++++++++++
++++++++++
++++++++++
++++++++++ ++++++++++
-25.25 eV++++++++++ -24.94 eV++++++++++
spin eig occ ---------------------------- alpha -25.25 1.00 alpha -23.94 1.00 alpha -20.62 1.00 alpha -15.71 1.00 alpha -13.58 1.00 alpha -13.10 1.00 alpha -11.37 1.00 alpha -10.67 1.00 alpha -9.99 1.00 alpha -9.17 1.00 alpha -7.53 1.00 alpha -7.34 1.00 alpha -0.70 0.00 alpha -0.38 0.00 alpha 0.10 0.00 alpha 0.65 0.00 alpha 0.89 0.00 alpha 1.23 0.00 alpha 1.48 0.00 alpha 2.19 0.00 alpha 2.29 0.00 alpha 2.39 0.00 alpha 2.61 0.00 alpha 2.72 0.00 alpha 3.06 0.00 alpha 3.18 0.00 alpha 3.45 0.00 alpha 3.86 0.00 alpha 4.07 0.00 alpha 4.52 0.00 alpha 4.93 0.00 alpha 6.01 0.00 alpha 6.74 0.00 alpha 8.29 0.00 alpha 9.98 0.00 alpha 10.13 0.00 alpha 10.57 0.00 alpha 10.81 0.00 alpha 11.07 0.00 alpha 11.37 0.00 alpha 11.52 0.00 alpha 11.78 0.00 alpha 11.92 0.00 alpha 11.95 0.00 alpha 12.24 0.00 alpha 13.28 0.00 alpha 13.51 0.00 alpha 13.97 0.00 alpha 14.33 0.00 alpha 14.70 0.00 alpha 15.69 0.00 alpha 16.51 0.00 alpha 16.59 0.00 alpha 17.12 0.00 alpha 18.36 0.00 alpha 18.72 0.00 alpha 19.96 0.00 alpha 21.02 0.00 alpha 21.71 0.00 alpha 22.48 0.00 alpha 23.72 0.00 alpha 24.40 0.00 alpha 25.40 0.00 alpha 28.06 0.00 alpha 30.59 0.00 alpha 32.11 0.00 alpha 32.34 0.00 alpha 33.98 0.00 alpha 34.36 0.00 alpha 35.44 0.00 alpha 37.40 0.00 alpha 40.59 0.00 alpha 41.10 0.00 alpha 47.21 0.00 alpha 60.17 0.00 alpha 61.41 0.00 alpha 61.70 0.00 alpha 62.21 0.00 alpha 62.95 0.00 alpha 63.19 0.00 alpha 63.77 0.00 alpha 64.50 0.00 alpha 64.78 0.00 alpha 66.39 0.00 alpha 67.64 0.00 alpha 67.88 0.00 alpha 67.95 0.00 beta -24.94 1.00 beta -23.81 1.00 beta -20.25 1.00 beta -15.40 1.00 beta -13.28 1.00 beta -12.64 1.00 beta -11.20 1.00 beta -10.16 1.00 beta -9.97 1.00 beta -9.10 1.00 beta -7.36 1.00 beta -3.68 0.00 beta -0.40 0.00 beta -0.23 0.00 beta 0.22 0.00 beta 0.77 0.00 beta 1.01 0.00 beta 1.31 0.00 beta 1.48 0.00 beta 2.21 0.00 beta 2.30 0.00 beta 2.41 0.00 beta 2.61 0.00 beta 2.84 0.00 beta 3.09 0.00 beta 3.28 0.00 beta 3.47 0.00 beta 3.91 0.00 beta 4.11 0.00 beta 4.59 0.00 beta 5.05 0.00 beta 6.03 0.00 beta 6.84 0.00 beta 8.59 0.00 beta 10.16 0.00 beta 10.27 0.00 beta 10.76 0.00 beta 10.95 0.00 beta 11.16 0.00 beta 11.43 0.00 beta 11.57 0.00 beta 11.94 0.00 beta 11.99 0.00 beta 12.04 0.00 beta 12.31 0.00 beta 13.45 0.00 beta 13.61 0.00 beta 14.22 0.00 beta 14.41 0.00 beta 14.88 0.00 beta 16.30 0.00 beta 16.78 0.00 beta 16.79 0.00 beta 17.18 0.00 beta 18.71 0.00 beta 19.12 0.00 beta 20.16 0.00 beta 21.25 0.00 beta 21.91 0.00 beta 22.93 0.00 beta 23.85 0.00 beta 24.51 0.00 beta 25.60 0.00 beta 28.30 0.00 beta 30.82 0.00 beta 32.22 0.00 beta 32.49 0.00 beta 34.29 0.00 beta 34.56 0.00 beta 35.69 0.00 beta 37.74 0.00 beta 40.71 0.00 beta 41.38 0.00 beta 47.66 0.00 beta 60.21 0.00 beta 61.59 0.00 beta 61.74 0.00 beta 62.32 0.00 beta 63.08 0.00 beta 63.29 0.00 beta 63.80 0.00 beta 64.58 0.00 beta 64.91 0.00 beta 66.46 0.00 beta 67.71 0.00 beta 68.01 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 15 Total number of negative frequencies = 0 Number of lowest frequencies = 2 (frequency threshold = 500 ) Exact dos norm = 9.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 9.00 2.00 9.00 50.00 9.00 2.00 9.00 100.00 8.91 1.91 9.00 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 = 13.410 kcal/mol ( 0.021370) vibrational contribution to enthalpy correction = 14.360 kcal/mol ( 0.022883) vibrational contribution to Entropy = 5.332 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 = 0.022884 kcal/mol ( 14.360 kcal/mol)
- model vibrational DOS enthalpy correction = 0.022881 kcal/mol ( 14.358 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.340 cal/mol-k)
- model vibrational DOS Entropy = 0.000008 ( 5.334 cal/mol-k)
- original gas Energy = -997.184785 (-625742.895 kcal/mol)
- original gas Enthalpy = -997.158127 (-625726.167 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -997.158126 (-625726.166 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -997.158129 (-625726.168 kcal/mol, delta= -0.002)
- original gas Entropy = 0.000113 ( 70.922 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000113 ( 70.929 cal/mol-k,delta= 0.007)
- model DOS gas Entropy = 0.000113 ( 70.924 cal/mol-k,delta= 0.002)
- original gas Free Energy = -997.191824 (-625747.312 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -997.191827 (-625747.314 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -997.191827 (-625747.314 kcal/mol, delta= -0.002)
- original sol Free Energy = -997.193618 (-625748.438 kcal/mol)
- unadjusted DOS sol Free Energy = -997.193621 (-625748.440 kcal/mol)
- model DOS sol Free Energy = -997.193621 (-625748.440 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.022896 kcal/mol ( 14.367 kcal/mol)
- model vibrational DOS enthalpy correction = 0.022900 kcal/mol ( 14.370 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.558 cal/mol-k)
- model vibrational DOS Entropy = 0.000009 ( 5.565 cal/mol-k)
- original gas Energy = -997.184785 (-625742.895 kcal/mol)
- original gas Enthalpy = -997.158127 (-625726.167 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -997.158114 (-625726.159 kcal/mol, delta= 0.008)
- model DOS gas Enthalpy = -997.158110 (-625726.156 kcal/mol, delta= 0.010)
- original gas Entropy = 0.000113 ( 70.922 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000113 ( 71.148 cal/mol-k,delta= 0.226)
- model DOS gas Entropy = 0.000113 ( 71.155 cal/mol-k,delta= 0.233)
- original gas Free Energy = -997.191824 (-625747.312 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -997.191919 (-625747.371 kcal/mol, delta= -0.060)
- model DOS gas Free Energy = -997.191918 (-625747.371 kcal/mol, delta= -0.059)
- original sol Free Energy = -997.193618 (-625748.438 kcal/mol)
- unadjusted DOS sol Free Energy = -997.193713 (-625748.497 kcal/mol)
- model DOS sol Free Energy = -997.193713 (-625748.497 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.022866 kcal/mol ( 14.348 kcal/mol)
- model vibrational DOS enthalpy correction = 0.022963 kcal/mol ( 14.410 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.668 cal/mol-k)
- model vibrational DOS Entropy = 0.000009 ( 5.861 cal/mol-k)
- original gas Energy = -997.184785 (-625742.895 kcal/mol)
- original gas Enthalpy = -997.158127 (-625726.167 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -997.158144 (-625726.178 kcal/mol, delta= -0.011)
- model DOS gas Enthalpy = -997.158046 (-625726.116 kcal/mol, delta= 0.050)
- original gas Entropy = 0.000113 ( 70.922 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000114 ( 71.258 cal/mol-k,delta= 0.336)
- model DOS gas Entropy = 0.000114 ( 71.451 cal/mol-k,delta= 0.529)
- original gas Free Energy = -997.191824 (-625747.312 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -997.192001 (-625747.423 kcal/mol, delta= -0.111)
- model DOS gas Free Energy = -997.191995 (-625747.419 kcal/mol, delta= -0.107)
- original sol Free Energy = -997.193618 (-625748.438 kcal/mol)
- unadjusted DOS sol Free Energy = -997.193795 (-625748.549 kcal/mol)
- model DOS sol Free Energy = -997.193789 (-625748.545 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.021
2 -0.000 0.245
3 0.000 0.016
4 0.000 0.072
5 0.000 0.075
6 0.000 0.177
7 135.300 1.246
8 372.090 3.382
9 559.280 0.075
10 675.290 8.421
11 753.430 17.241
12 761.400 79.105
13 1230.090 8.049
14 1679.780 22.826
15 3218.160 9.050
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = COEAGUCZYNIEPG-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17319 36.253 36.991 34.485 0.250 34.735 AB + C --> AC + B "ClC=C(Cl)Cl xc{m06-2x} + [OH] xc{m06-2x} --> Cl/[C]=C\Cl xc{m06-2x} + OCl xc{m06-2x}"
17318 35.814 36.502 33.969 0.182 34.151 AB + C --> AC + B "ClC=C(Cl)Cl xc{pbe0} + [OH] xc{pbe0} --> Cl/[C]=C\Cl xc{pbe0} + OCl xc{pbe0}"
17317 29.326 29.930 27.371 0.056 27.426 AB + C --> AC + B "ClC=C(Cl)Cl xc{pbe} + [OH] xc{pbe} --> Cl/[C]=C\Cl xc{pbe} + OCl xc{pbe}"
17313 32.227 32.836 30.270 0.184 30.454 AB + C --> AC + B "ClC=C(Cl)Cl + [OH] --> Cl/[C]=C\Cl + OCl"
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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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