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 theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2} are: 78988
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 = 78988
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-beta.cube-586908-2024-2-1-17:39:22 (download)
homo-alpha.cube-586908-2024-2-1-17:39:22 (download)
homo-beta.cube-586908-2024-2-1-17:39:22 (download)
lumo-alpha.cube-586908-2024-2-1-17:39:22 (download)
dft-pbe-181280.cosmo.xyz-586908-2024-2-1-17:39:22 (download)
mo_orbital_nwchemarrows-2024-7-15-20-25-185231.out-449175-2024-7-16-13:40:36 (download)
image_resset: api/image_reset/78988
Calculation performed by Eric Bylaska - arrow11.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 826.600000 seconds (0 days 0 hours 13 minutes 46 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 78988
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{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
calculation_type = ovc
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge,mult = 0 2
energy = -996.686349 Hartrees
enthalpy correct.= 0.026175 Hartrees
entropy = 71.190 cal/mol-K
solvation energy = -0.884 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.946 kcal/mol
Honig cavity dispersion = 5.430 kcal/mol
ASA solvent accesible surface area = 217.184 Angstrom2
ASA solvent accesible volume = 222.218 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 C1 C2 1.31488
2 Stretch C1 H4 1.08717
3 Stretch C1 Cl5 1.76287
4 Stretch C2 Cl3 1.66443
5 Bend C2 C1 H4 122.46529
6 Bend C2 C1 Cl5 123.85232
7 Bend H4 C1 Cl5 113.68239
8 Bend C1 C2 Cl3 138.09409
9 Dihedral Cl3 C2 C1 H4 -179.87829
10 Dihedral Cl3 C2 C1 Cl5 0.14962
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 78988
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{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
theory = dft
xc = pbe
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
---- ---- 66.59 eV --- -- --- 66.80 eV
--- -- --- ---- ----
---- ---- ---- ----
--- -- --- -- -- -- -
--- -- --- ---- ----
---------- ----------
----------
----------
---- ---- ---- ----
---------- ----------
---------- --- -- ---
---- ---- ----------
--- -- --- ---- ----
---------- ----------
---------- ----------
---- ---- ---- ----
---- ---- --- -- ---
---- ---- ----------
---- ---- ---- ----
-- -- -- - -- -- -- -
--- -- --- --- -- ---
- - - - -- 6 - - - -
7 - - - - 7 - - - -
---- ---- ----------
---- ---- ---- ----
-- -- -- - -- -- -- -
8 - - - - 8 - - - -
-- -- -- - - - - - --
--- -- ---LUMO= -1.52 eV ---- ----
----------LUMO= -4.43 eV
HOMO= -6.23 eV++++ ++++ HOMO= -6.38 eV++++++++++
++++ ++++ +++ ++ +++
++++ ++++ ++++++++++
++++ ++++ ++++ ++++
++++++++++ ++++++++++
++++++++++
++++++++++
++++++++++ ++++++++++
-23.13 eV++++++++++ -22.89 eV++++++++++
spin eig occ ---------------------------- alpha -23.13 1.00 alpha -21.88 1.00 alpha -18.60 1.00 alpha -14.20 1.00 alpha -12.20 1.00 alpha -11.81 1.00 alpha -10.15 1.00 alpha -9.50 1.00 alpha -8.86 1.00 alpha -7.99 1.00 alpha -6.55 1.00 alpha -6.23 1.00 alpha -1.52 0.00 alpha -1.01 0.00 alpha -0.27 0.00 alpha 0.10 0.00 alpha 0.60 0.00 alpha 0.83 0.00 alpha 1.21 0.00 alpha 1.93 0.00 alpha 2.07 0.00 alpha 2.08 0.00 alpha 2.27 0.00 alpha 2.38 0.00 alpha 2.73 0.00 alpha 2.95 0.00 alpha 3.13 0.00 alpha 3.59 0.00 alpha 3.76 0.00 alpha 4.19 0.00 alpha 4.56 0.00 alpha 5.74 0.00 alpha 6.14 0.00 alpha 7.41 0.00 alpha 8.94 0.00 alpha 9.08 0.00 alpha 9.61 0.00 alpha 9.76 0.00 alpha 10.21 0.00 alpha 10.40 0.00 alpha 10.46 0.00 alpha 10.79 0.00 alpha 11.01 0.00 alpha 11.28 0.00 alpha 11.34 0.00 alpha 12.35 0.00 alpha 12.55 0.00 alpha 13.10 0.00 alpha 13.47 0.00 alpha 13.80 0.00 alpha 14.76 0.00 alpha 15.49 0.00 alpha 15.65 0.00 alpha 16.22 0.00 alpha 17.18 0.00 alpha 17.29 0.00 alpha 18.72 0.00 alpha 19.84 0.00 alpha 20.48 0.00 alpha 21.21 0.00 alpha 22.57 0.00 alpha 23.07 0.00 alpha 24.05 0.00 alpha 26.77 0.00 alpha 29.27 0.00 alpha 30.83 0.00 alpha 30.94 0.00 alpha 32.52 0.00 alpha 32.79 0.00 alpha 34.03 0.00 alpha 35.87 0.00 alpha 39.01 0.00 alpha 39.38 0.00 alpha 45.55 0.00 alpha 58.23 0.00 alpha 59.43 0.00 alpha 59.76 0.00 alpha 60.29 0.00 alpha 60.90 0.00 alpha 61.19 0.00 alpha 61.74 0.00 alpha 62.47 0.00 alpha 62.76 0.00 alpha 64.37 0.00 alpha 65.63 0.00 alpha 65.86 0.00 alpha 65.94 0.00 alpha 66.59 0.00 beta -22.89 1.00 beta -21.78 1.00 beta -18.30 1.00 beta -13.95 1.00 beta -12.00 1.00 beta -11.47 1.00 beta -9.99 1.00 beta -9.11 1.00 beta -8.83 1.00 beta -7.93 1.00 beta -6.38 1.00 beta -4.43 0.00 beta -1.21 0.00 beta -0.77 0.00 beta -0.16 0.00 beta 0.27 0.00 beta 0.70 0.00 beta 1.02 0.00 beta 1.24 0.00 beta 2.01 0.00 beta 2.11 0.00 beta 2.14 0.00 beta 2.45 0.00 beta 2.45 0.00 beta 2.82 0.00 beta 3.07 0.00 beta 3.29 0.00 beta 3.71 0.00 beta 3.83 0.00 beta 4.34 0.00 beta 4.79 0.00 beta 5.81 0.00 beta 6.25 0.00 beta 7.73 0.00 beta 9.09 0.00 beta 9.29 0.00 beta 9.76 0.00 beta 9.96 0.00 beta 10.33 0.00 beta 10.46 0.00 beta 10.55 0.00 beta 10.88 0.00 beta 11.19 0.00 beta 11.33 0.00 beta 11.43 0.00 beta 12.54 0.00 beta 12.63 0.00 beta 13.36 0.00 beta 13.61 0.00 beta 14.00 0.00 beta 15.43 0.00 beta 15.92 0.00 beta 15.92 0.00 beta 16.33 0.00 beta 17.61 0.00 beta 17.71 0.00 beta 18.92 0.00 beta 20.08 0.00 beta 20.73 0.00 beta 21.75 0.00 beta 22.74 0.00 beta 23.20 0.00 beta 24.30 0.00 beta 27.06 0.00 beta 29.54 0.00 beta 30.98 0.00 beta 31.14 0.00 beta 32.93 0.00 beta 33.06 0.00 beta 34.35 0.00 beta 36.27 0.00 beta 39.26 0.00 beta 39.65 0.00 beta 46.17 0.00 beta 58.28 0.00 beta 59.64 0.00 beta 59.81 0.00 beta 60.42 0.00 beta 61.05 0.00 beta 61.30 0.00 beta 61.79 0.00 beta 62.57 0.00 beta 62.92 0.00 beta 64.45 0.00 beta 65.72 0.00 beta 66.04 0.00 beta 66.11 0.00 beta 66.80 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 8.90 1.90 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 = 13.066 kcal/mol ( 0.020822) vibrational contribution to enthalpy correction = 14.056 kcal/mol ( 0.022400) vibrational contribution to Entropy = 5.594 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 = 0.022400 kcal/mol ( 14.056 kcal/mol)
- model vibrational DOS enthalpy correction = 0.022401 kcal/mol ( 14.057 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.602 cal/mol-k)
- model vibrational DOS Entropy = 0.000009 ( 5.603 cal/mol-k)
- original gas Energy = -996.686349 (-625430.122 kcal/mol)
- original gas Enthalpy = -996.660174 (-625413.697 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -996.660173 (-625413.696 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -996.660173 (-625413.696 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000113 ( 71.190 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000113 ( 71.198 cal/mol-k,delta= 0.008)
- model DOS gas Entropy = 0.000113 ( 71.199 cal/mol-k,delta= 0.009)
- original gas Free Energy = -996.693999 (-625434.922 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -996.694002 (-625434.924 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -996.694002 (-625434.924 kcal/mol, delta= -0.002)
- original sol Free Energy = -996.695408 (-625435.806 kcal/mol)
- unadjusted DOS sol Free Energy = -996.695411 (-625435.808 kcal/mol)
- model DOS sol Free Energy = -996.695411 (-625435.808 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.022412 kcal/mol ( 14.064 kcal/mol)
- model vibrational DOS enthalpy correction = 0.022417 kcal/mol ( 14.067 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.838 cal/mol-k)
- model vibrational DOS Entropy = 0.000009 ( 5.848 cal/mol-k)
- original gas Energy = -996.686349 (-625430.122 kcal/mol)
- original gas Enthalpy = -996.660174 (-625413.697 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -996.660162 (-625413.689 kcal/mol, delta= 0.008)
- model DOS gas Enthalpy = -996.660157 (-625413.686 kcal/mol, delta= 0.011)
- original gas Entropy = 0.000113 ( 71.190 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000114 ( 71.434 cal/mol-k,delta= 0.244)
- model DOS gas Entropy = 0.000114 ( 71.444 cal/mol-k,delta= 0.254)
- original gas Free Energy = -996.693999 (-625434.922 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -996.694103 (-625434.987 kcal/mol, delta= -0.065)
- model DOS gas Free Energy = -996.694102 (-625434.987 kcal/mol, delta= -0.065)
- original sol Free Energy = -996.695408 (-625435.806 kcal/mol)
- unadjusted DOS sol Free Energy = -996.695511 (-625435.871 kcal/mol)
- model DOS sol Free Energy = -996.695511 (-625435.871 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.022376 kcal/mol ( 14.041 kcal/mol)
- model vibrational DOS enthalpy correction = 0.022482 kcal/mol ( 14.108 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.918 cal/mol-k)
- model vibrational DOS Entropy = 0.000010 ( 6.137 cal/mol-k)
- original gas Energy = -996.686349 (-625430.122 kcal/mol)
- original gas Enthalpy = -996.660174 (-625413.697 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -996.660197 (-625413.711 kcal/mol, delta= -0.015)
- model DOS gas Enthalpy = -996.660092 (-625413.645 kcal/mol, delta= 0.052)
- original gas Entropy = 0.000113 ( 71.190 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000114 ( 71.514 cal/mol-k,delta= 0.324)
- model DOS gas Entropy = 0.000114 ( 71.733 cal/mol-k,delta= 0.543)
- original gas Free Energy = -996.693999 (-625434.922 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -996.694176 (-625435.033 kcal/mol, delta= -0.111)
- model DOS gas Free Energy = -996.694174 (-625435.032 kcal/mol, delta= -0.110)
- original sol Free Energy = -996.695408 (-625435.806 kcal/mol)
- unadjusted DOS sol Free Energy = -996.695585 (-625435.917 kcal/mol)
- model DOS sol Free Energy = -996.695583 (-625435.916 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.217
2 0.000 0.051
3 0.000 0.002
4 0.000 0.423
5 0.000 0.037
6 0.000 0.059
7 130.330 0.170
8 349.180 3.537
9 546.180 0.054
10 667.480 9.181
11 711.360 18.417
12 756.240 79.627
13 1203.750 2.309
14 1637.520 24.618
15 3142.070 11.298
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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