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The id(s) for emsiles = ClC(=[CH])Cl theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2} are: 78984
Use id=% instead of esmiles to print other entries.
mformula = C2Cl2H1
iupac = 1,1-dichloroethene doublet radical
PubChem = 6366
PubChem LCSS = 6366
cas = 75-35-4
synonyms = Vinylidene chloride; 1,1-Dichloroethene; 1,1-DICHLOROETHYLENE; 75-35-4; Vinylidene dichloride; 1,1-Dce; Ethene, 1,1-dichloro-; Vinylidine chloride; Ethylene, 1,1-dichloro-; 9002-85-1; RCRA waste number U078; Chlorure de vinylidene; NCI-C54262; 1,1-Dichloro-Ethene; VINYLIDENE CHLORIDE LATEX; DTXSID8021438; CHEBI:34031; 21SK105J9D; VDC; as-Dichloroethylene; asym-Dichloroethylene; Vinylidene chloride (II); Vinylidene chloride, monomer; CCRIS 622; Vinylidene chloride (inhibited); Chlorure de vinylidene [French]; HSDB 1995; 1,1-Dichloroethene 100 microg/mL in Methanol; EINECS 200-864-0; UN1303; RCRA waste no. U078; Vinylidene chloride, inhibited; UNII-21SK105J9D; AI3-28804; 1,1-Dichloroethylene, inhibited; 1,1,-dichloroethene; CH2=CCl2; ISO-DICHLOROETHYLENE; EC 200-864-0; DIOFAN A 565S; CHEMBL156455; DTXCID001438; XAN 10; VINYLIDENE CHLORIDE [MI]; HCC 1130A; VINYLIDENE CHLORIDE [IARC]; Tox21_200357; 1 pound not1-Dichloroethene solution; 1,1-DICHLOROETHYLENE [HSDB]; MFCD00011653; 1,1-DICHLOROETHENE [USP-RS]; AKOS000120591; F 1130A; R 1130A; 1,1-Dichloroethene, analytical standard; CAS-75-35-4; NCGC00091090-01; NCGC00091090-02; NCGC00091090-03; NCGC00257911-01; 1,1-Dichloroethylene, analytical standard; PD075979; InChI=1/C2H2Cl2/c1-2(3)4/h1H; 1,1-Dichloroethene (stabilized with MEHQ); D0366; NS00008027; 1,1-Dichloroethene 10 microg/mL in Methanol; EN300-21072; Q161284; Vinylidene chloride, inhibited [UN1303] [Flammable liquid]; 1,1-Dichloroethylene, contains 200 ppm MEHQ as inhibitor, 99%
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 = 78984
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-beta.cube-740303-2024-2-1-17:37:1 (download)
lumo-alpha.cube-740303-2024-2-1-17:37:1 (download)
homo-alpha.cube-740303-2024-2-1-17:37:1 (download)
homo-beta.cube-740303-2024-2-1-17:37:1 (download)
dft-pbe-181276.cosmo.xyz-740303-2024-2-1-17:37:1 (download)
mo_orbital_nwchemarrows-2024-2-11-9-51-181744.out-536854-2024-2-11-10:37:2 (download)
image_resset: api/image_reset/78984
Calculation performed by Eric Bylaska - arrow15.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 839.100000 seconds (0 days 0 hours 13 minutes 59 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 78984
iupac = 1,1-dichloroethene doublet radical
mformula = C2Cl2H1
inchi = InChI=1S/C2HCl2/c1-2(3)4/h1H
inchikey = DHLUJLBQYGYFJV-UHFFFAOYSA-N
esmiles = ClC(=[CH])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 = -996.675404 Hartrees
enthalpy correct.= 0.024755 Hartrees
entropy = 70.829 cal/mol-K
solvation energy = -1.013 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.947 kcal/mol
Honig cavity dispersion = 5.436 kcal/mol
ASA solvent accesible surface area = 217.443 Angstrom2
ASA solvent accesible volume = 222.258 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 1.30256
2 Stretch C1 H5 1.08004
3 Stretch C2 Cl3 1.74088
4 Stretch C2 Cl4 1.76185
5 Bend C2 C1 H5 143.20412
6 Bend C1 C2 Cl3 123.12439
7 Bend C1 C2 Cl4 122.53415
8 Bend Cl3 C2 Cl4 114.34146
9 Dihedral Cl3 C2 C1 H5 -179.86740
10 Dihedral Cl4 C2 C1 H5 0.15377
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 78984
iupac = 1,1-dichloroethene doublet radical
mformula = C2Cl2H1
InChI = InChI=1S/C2HCl2/c1-2(3)4/h1H
smiles = ClC(=[CH])Cl
esmiles = ClC(=[CH])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
---------- 67.67 eV ---------- 67.83 eV
---- ---- ---- ----
---- ---- ---- ----
-- -- -- - -- -- -- -
--- -- --- --- -- ---
---- ---- ---- ----
----------
----------
---------- ---- ----
----------
---------- ----------
---- ---- ---- ----
---- ---- --- -- ---
---- ---- ----------
---- ---- ---- ----
---------- ----------
--- -- --- --- -- ---
----------
- - - - -- - - - - --
--- -- --- ---- ----
--- -- --- --- -- ---
-- -- -- - -- -- -- -
8 - - - - 8 - - - -
---------- ---- ----
---- ---- ---- ----
-- -- -- - --- -- ---
8 - - - - 8 - - - -
-- -- -- - - - - - --
-- -- -- -LUMO= -1.71 eV --- -- ---
----------LUMO= -4.39 eV
HOMO= -6.50 eV++++ ++++ HOMO= -6.59 eV++++++++++
+++ ++ +++ +++ ++ +++
++++++++++ ++++++++++
++++ ++++ ++++ ++++
++++++++++ ++++++++++
++++++++++
++++++++++
++++++++++ ++++++++++
-23.24 eV++++++++++ -23.15 eV++++++++++
spin eig occ ---------------------------- alpha -23.24 1.00 alpha -21.25 1.00 alpha -18.94 1.00 alpha -14.25 1.00 alpha -12.45 1.00 alpha -11.91 1.00 alpha -10.28 1.00 alpha -8.74 1.00 alpha -8.36 1.00 alpha -8.10 1.00 alpha -6.85 1.00 alpha -6.50 1.00 alpha -1.71 0.00 alpha -1.60 0.00 alpha -0.20 0.00 alpha -0.10 0.00 alpha 0.57 0.00 alpha 0.87 0.00 alpha 1.32 0.00 alpha 1.60 0.00 alpha 2.08 0.00 alpha 2.19 0.00 alpha 2.21 0.00 alpha 2.40 0.00 alpha 2.97 0.00 alpha 3.01 0.00 alpha 3.25 0.00 alpha 3.50 0.00 alpha 3.76 0.00 alpha 3.78 0.00 alpha 5.15 0.00 alpha 5.48 0.00 alpha 5.98 0.00 alpha 7.28 0.00 alpha 8.46 0.00 alpha 9.50 0.00 alpha 9.57 0.00 alpha 9.63 0.00 alpha 10.26 0.00 alpha 10.42 0.00 alpha 10.65 0.00 alpha 10.76 0.00 alpha 10.77 0.00 alpha 11.19 0.00 alpha 11.63 0.00 alpha 11.92 0.00 alpha 12.29 0.00 alpha 13.33 0.00 alpha 13.44 0.00 alpha 14.00 0.00 alpha 15.33 0.00 alpha 15.52 0.00 alpha 16.53 0.00 alpha 16.73 0.00 alpha 16.96 0.00 alpha 17.67 0.00 alpha 18.22 0.00 alpha 18.49 0.00 alpha 20.92 0.00 alpha 21.37 0.00 alpha 22.03 0.00 alpha 22.99 0.00 alpha 24.50 0.00 alpha 25.15 0.00 alpha 28.65 0.00 alpha 29.63 0.00 alpha 31.05 0.00 alpha 31.19 0.00 alpha 33.87 0.00 alpha 33.90 0.00 alpha 36.08 0.00 alpha 38.64 0.00 alpha 39.58 0.00 alpha 44.03 0.00 alpha 58.29 0.00 alpha 59.27 0.00 alpha 59.61 0.00 alpha 60.44 0.00 alpha 61.12 0.00 alpha 61.35 0.00 alpha 61.77 0.00 alpha 62.36 0.00 alpha 62.90 0.00 alpha 64.29 0.00 alpha 64.50 0.00 alpha 65.37 0.00 alpha 66.62 0.00 alpha 67.67 0.00 beta -23.15 1.00 beta -21.16 1.00 beta -18.41 1.00 beta -13.97 1.00 beta -12.26 1.00 beta -11.66 1.00 beta -10.26 1.00 beta -8.63 1.00 beta -8.33 1.00 beta -7.98 1.00 beta -6.59 1.00 beta -4.39 0.00 beta -1.56 0.00 beta -1.45 0.00 beta -0.12 0.00 beta 0.16 0.00 beta 0.66 0.00 beta 1.04 0.00 beta 1.38 0.00 beta 1.66 0.00 beta 2.12 0.00 beta 2.21 0.00 beta 2.34 0.00 beta 2.66 0.00 beta 3.09 0.00 beta 3.21 0.00 beta 3.39 0.00 beta 3.61 0.00 beta 3.78 0.00 beta 3.97 0.00 beta 5.21 0.00 beta 5.68 0.00 beta 6.06 0.00 beta 7.48 0.00 beta 8.55 0.00 beta 9.53 0.00 beta 9.72 0.00 beta 9.93 0.00 beta 10.33 0.00 beta 10.58 0.00 beta 10.74 0.00 beta 10.78 0.00 beta 10.82 0.00 beta 11.31 0.00 beta 11.67 0.00 beta 12.05 0.00 beta 12.34 0.00 beta 13.59 0.00 beta 14.17 0.00 beta 14.35 0.00 beta 15.76 0.00 beta 15.87 0.00 beta 16.90 0.00 beta 17.21 0.00 beta 17.49 0.00 beta 18.14 0.00 beta 18.43 0.00 beta 18.65 0.00 beta 21.24 0.00 beta 21.52 0.00 beta 22.12 0.00 beta 23.42 0.00 beta 24.85 0.00 beta 25.30 0.00 beta 29.12 0.00 beta 29.83 0.00 beta 31.25 0.00 beta 31.50 0.00 beta 34.22 0.00 beta 34.26 0.00 beta 36.31 0.00 beta 39.16 0.00 beta 40.06 0.00 beta 44.79 0.00 beta 58.31 0.00 beta 59.29 0.00 beta 59.71 0.00 beta 60.49 0.00 beta 61.20 0.00 beta 61.40 0.00 beta 61.79 0.00 beta 62.45 0.00 beta 63.06 0.00 beta 64.39 0.00 beta 64.57 0.00 beta 65.43 0.00 beta 66.70 0.00 beta 67.83 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 15 Total number of negative frequencies = 0 Number of lowest frequencies = 3 (frequency threshold = 500 ) Exact dos norm = 9.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 9.00 3.00 9.00 50.00 9.00 3.00 9.00 100.00 9.00 3.00 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 = 12.108 kcal/mol ( 0.019295) vibrational contribution to enthalpy correction = 13.165 kcal/mol ( 0.020980) vibrational contribution to Entropy = 5.249 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 = 0.020980 kcal/mol ( 13.165 kcal/mol)
- model vibrational DOS enthalpy correction = 0.020978 kcal/mol ( 13.164 kcal/mol)
- vibrational DOS Entropy = 0.000008 ( 5.253 cal/mol-k)
- model vibrational DOS Entropy = 0.000008 ( 5.251 cal/mol-k)
- original gas Energy = -996.675404 (-625423.253 kcal/mol)
- original gas Enthalpy = -996.650649 (-625407.719 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -996.650648 (-625407.719 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -996.650651 (-625407.721 kcal/mol, delta= -0.001)
- original gas Entropy = 0.000113 ( 70.829 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000113 ( 70.833 cal/mol-k,delta= 0.004)
- model DOS gas Entropy = 0.000113 ( 70.831 cal/mol-k,delta= 0.002)
- original gas Free Energy = -996.684302 (-625428.837 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -996.684303 (-625428.838 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -996.684305 (-625428.839 kcal/mol, delta= -0.002)
- original sol Free Energy = -996.685916 (-625429.850 kcal/mol)
- unadjusted DOS sol Free Energy = -996.685917 (-625429.851 kcal/mol)
- model DOS sol Free Energy = -996.685919 (-625429.852 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.020998 kcal/mol ( 13.176 kcal/mol)
- model vibrational DOS enthalpy correction = 0.020998 kcal/mol ( 13.176 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.358 cal/mol-k)
- model vibrational DOS Entropy = 0.000009 ( 5.358 cal/mol-k)
- original gas Energy = -996.675404 (-625423.253 kcal/mol)
- original gas Enthalpy = -996.650649 (-625407.719 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -996.650631 (-625407.708 kcal/mol, delta= 0.011)
- model DOS gas Enthalpy = -996.650631 (-625407.708 kcal/mol, delta= 0.011)
- original gas Entropy = 0.000113 ( 70.829 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000113 ( 70.938 cal/mol-k,delta= 0.109)
- model DOS gas Entropy = 0.000113 ( 70.938 cal/mol-k,delta= 0.109)
- original gas Free Energy = -996.684302 (-625428.837 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -996.684335 (-625428.858 kcal/mol, delta= -0.021)
- model DOS gas Free Energy = -996.684335 (-625428.858 kcal/mol, delta= -0.021)
- original sol Free Energy = -996.685916 (-625429.850 kcal/mol)
- unadjusted DOS sol Free Energy = -996.685949 (-625429.871 kcal/mol)
- model DOS sol Free Energy = -996.685949 (-625429.871 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.021050 kcal/mol ( 13.209 kcal/mol)
- model vibrational DOS enthalpy correction = 0.021053 kcal/mol ( 13.211 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.731 cal/mol-k)
- model vibrational DOS Entropy = 0.000009 ( 5.735 cal/mol-k)
- original gas Energy = -996.675404 (-625423.253 kcal/mol)
- original gas Enthalpy = -996.650649 (-625407.719 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -996.650578 (-625407.675 kcal/mol, delta= 0.044)
- model DOS gas Enthalpy = -996.650575 (-625407.673 kcal/mol, delta= 0.046)
- original gas Entropy = 0.000113 ( 70.829 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000114 ( 71.311 cal/mol-k,delta= 0.482)
- model DOS gas Entropy = 0.000114 ( 71.315 cal/mol-k,delta= 0.486)
- original gas Free Energy = -996.684302 (-625428.837 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -996.684461 (-625428.937 kcal/mol, delta= -0.100)
- model DOS gas Free Energy = -996.684459 (-625428.936 kcal/mol, delta= -0.098)
- original sol Free Energy = -996.685916 (-625429.850 kcal/mol)
- unadjusted DOS sol Free Energy = -996.686075 (-625429.949 kcal/mol)
- model DOS sol Free Energy = -996.686073 (-625429.948 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.201
2 -0.000 0.112
3 -0.000 0.065
4 0.000 0.105
5 0.000 0.148
6 0.000 0.010
7 282.330 0.117
8 326.840 2.666
9 448.970 1.829
10 552.150 17.228
11 568.480 12.119
12 636.000 10.263
13 795.350 73.451
14 1610.230 21.513
15 3253.090 10.173
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DHLUJLBQYGYFJV-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
18185 367.324 365.501 358.218 -161.709 196.510 AB --> A + B "TCE --> ClC(=[CH])Cl ^{-1} + [Cl] ^{1}"
18184 367.324 365.501 358.218 -161.709 196.510 AB --> A + B "TCE --> ClC(=[CH])Cl ^{-1} + [Cl] ^{1}"
18171 5.499 3.436 -5.273 -79.782 13.545 AB --> A + B "TCE + [SHE] --> ClC(=[CH])Cl mult{2} + [Cl] ^{-1}"
18170 5.499 3.436 -5.273 -79.782 13.545 AB --> A + B "TCE + [SHE] --> ClC(=[CH])Cl mult{2} + [Cl] ^{-1}"
17316 41.658 41.667 39.331 0.065 39.396 AB + C --> AC + B "ClC=C(Cl)Cl xc{m06-2x} + [OH] xc{m06-2x} --> ClC(=[CH])Cl xc{m06-2x} + OCl xc{m06-2x}"
17315 42.286 42.164 39.826 -0.025 39.801 AB + C --> AC + B "ClC=C(Cl)Cl xc{pbe0} + [OH] xc{pbe0} --> ClC(=[CH])Cl xc{pbe0} + OCl xc{pbe0}"
17314 36.195 35.908 33.499 -0.073 33.427 AB + C --> AC + B "ClC=C(Cl)Cl xc{pbe} + [OH] xc{pbe} --> ClC(=[CH])Cl xc{pbe} + OCl xc{pbe}"
17312 38.745 38.501 36.120 -0.004 36.116 AB + C --> AC + B "ClC=C(Cl)Cl + [OH] --> ClC(=[CH])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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