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 = FC(C(=O)O)F theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)} are: 79889
Use id=% instead of esmiles to print other entries.
mformula = C2F2H2O2
iupac = 2,2-difluoroacetic acid
PubChem = 9788
PubChem LCSS = 9788
cas = 381-73-7
synonyms = DIFLUOROACETIC ACID; 381-73-7; 2,2-Difluoroacetic acid; Acetic acid, difluoro-; Difluoressigsaeure; ZQK1C95K3N; Acetic acid, 2,2-difluoro-; CHEBI:23716; 1,1-difluoroacetic acid; C2H2F2O2; EINECS 206-839-0; UNII-ZQK1C95K3N; BRN 1098588; AI3-28548; difluoracetic acid; Difluoro-acetic acid; Difluoroacetic acid, 98%; EC 206-839-0; CHEMBL453969; DTXSID2059932; UMVBMCIAQFZUKB-UHFFFAOYSA-N; FD2068; MFCD00004220; STK260852; AKOS000118821; MCULE-9791449975; BP-10757; PS-18111; DB-049243; AM20100014; CS-0015390; D1423; NS00003534; EN300-19507; Q-102553; Q15126139; Z104474070; InChI=1/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6; Acetic acid, difluoro- (6CI,7CI,8CI,9CI); 2,2-Difluoroacetic acid; Difluoroacetic acid
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 = 79889
NWOutput = Link to NWChem Output (download)
Datafiles:
image_resset: api/image_reset/79889
Calculation performed by Eric Bylaska - arrow13.emsl.pnl.gov
Numbers of cpus used for calculation = 119
Calculation walltime = 83.000000 seconds (0 days 0 hours 1 minutes 23 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 79889
iupac = 2,2-difluoroacetic acid
mformula = C2F2H2O2
inchi = InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
inchikey = PBWZKZYHONABLN-UHFFFAOYSA-N
esmiles = FC(C(=O)O)F theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)}
calculation_type = ovc
theory = ccsd(t)
xc = unknown
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -426.872781 Hartrees
enthalpy correct.= 0.053634 Hartrees
entropy = 76.562 cal/mol-K
solvation energy = -8.639 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.941 kcal/mol
Honig cavity dispersion = 5.407 kcal/mol
ASA solvent accesible surface area = 216.280 Angstrom2
ASA solvent accesible volume = 205.240 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 8
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch F1 C2 1.37487
2 Stretch C2 C3 1.53980
3 Stretch C2 F6 1.35780
4 Stretch C2 H7 1.08715
5 Stretch C3 O4 1.19402
6 Stretch C3 O5 1.33967
7 Stretch O5 H8 0.96778
8 Bend F1 C2 C3 110.31167
9 Bend F1 C2 F6 107.41458
10 Bend F1 C2 H7 108.94919
11 Bend C3 C2 F6 109.00998
12 Bend C3 C2 H7 111.62760
13 Bend F6 C2 H7 109.43108
14 Bend C2 C3 O4 120.61129
15 Bend C2 C3 O5 115.83112
16 Bend O4 C3 O5 123.55455
17 Bend C3 O5 H8 110.26241
18 Dihedral F1 C2 C3 O4 -161.58775
19 Dihedral F1 C2 C3 O5 19.02560
20 Dihedral C2 C3 O5 H8 -3.68148
21 Dihedral O4 C3 C2 F6 80.69824
22 Dihedral O4 C3 C2 H7 -40.30646
23 Dihedral O4 C3 O5 H8 176.95195
24 Dihedral O5 C3 C2 F6 -98.68841
25 Dihedral O5 C3 C2 H7 140.30690
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 79889
iupac = 2,2-difluoroacetic acid
mformula = C2F2H2O2
InChI = InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
smiles = FC(C(=O)O)F
esmiles = FC(C(=O)O)F theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)}
theory = ccsd(t)
xc = unknown
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 14.32 eV
----------
-- -- -- -
-- -- -- -
-- -- -- -
--- -- ---
---- ----
---- ----
----------
--- -- ---
-- -- -- -
---- ----
---------- LUMO= 1.11 eV
HOMO= -13.26 eV ++++ ++++
++++++++++
++++++++++
+++ ++ +++
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
-40.77 eV ++++++++++
spin eig occ ---------------------------- restricted -40.77 2.00 restricted -38.29 2.00 restricted -28.36 2.00 restricted -23.93 2.00 restricted -22.92 2.00 restricted -22.27 2.00 restricted -21.74 2.00 restricted -19.44 2.00 restricted -19.36 2.00 restricted -18.58 2.00 restricted -18.33 2.00 restricted -17.81 2.00 restricted -17.38 2.00 restricted -16.09 2.00 restricted -13.94 2.00 restricted -13.26 2.00 restricted 1.11 0.00 restricted 1.45 0.00 restricted 2.41 0.00 restricted 2.62 0.00 restricted 3.18 0.00 restricted 3.44 0.00 restricted 3.53 0.00 restricted 3.84 0.00 restricted 3.93 0.00 restricted 4.39 0.00 restricted 5.15 0.00 restricted 6.34 0.00 restricted 6.66 0.00 restricted 7.75 0.00 restricted 7.88 0.00 restricted 8.36 0.00 restricted 8.39 0.00 restricted 8.84 0.00 restricted 9.29 0.00 restricted 9.68 0.00 restricted 9.85 0.00 restricted 10.10 0.00 restricted 10.53 0.00 restricted 10.94 0.00 restricted 11.03 0.00 restricted 11.37 0.00 restricted 11.54 0.00 restricted 11.98 0.00 restricted 12.41 0.00 restricted 12.57 0.00 restricted 13.20 0.00 restricted 14.32 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 24 Total number of negative frequencies = 0 Number of lowest frequencies = 4 (frequency threshold = 500 ) Exact dos norm = 18.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 18.00 4.00 18.00 50.00 17.87 3.87 18.00 100.00 17.71 3.71 18.00 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 = 29.575 kcal/mol ( 0.047131) vibrational contribution to enthalpy correction = 31.287 kcal/mol ( 0.049859) vibrational contribution to Entropy = 10.529 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 = 0.049860 kcal/mol ( 31.288 kcal/mol)
- model vibrational DOS enthalpy correction = 0.049856 kcal/mol ( 31.285 kcal/mol)
- vibrational DOS Entropy = 0.000017 ( 10.567 cal/mol-k)
- model vibrational DOS Entropy = 0.000017 ( 10.559 cal/mol-k)
- original gas Energy = -426.872781 (-267866.712 kcal/mol)
- original gas Enthalpy = -426.819147 (-267833.056 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -426.819146 (-267833.056 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -426.819150 (-267833.058 kcal/mol, delta= -0.002)
- original gas Entropy = 0.000122 ( 76.562 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000122 ( 76.600 cal/mol-k,delta= 0.038)
- model DOS gas Entropy = 0.000122 ( 76.592 cal/mol-k,delta= 0.030)
- original gas Free Energy = -426.855524 (-267855.883 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -426.855541 (-267855.894 kcal/mol, delta= -0.011)
- model DOS gas Free Energy = -426.855541 (-267855.894 kcal/mol, delta= -0.011)
- original sol Free Energy = -426.869290 (-267864.522 kcal/mol)
- unadjusted DOS sol Free Energy = -426.869307 (-267864.532 kcal/mol)
- model DOS sol Free Energy = -426.869308 (-267864.533 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.049780 kcal/mol ( 31.238 kcal/mol)
- model vibrational DOS enthalpy correction = 0.049923 kcal/mol ( 31.327 kcal/mol)
- vibrational DOS Entropy = 0.000017 ( 10.622 cal/mol-k)
- model vibrational DOS Entropy = 0.000017 ( 10.908 cal/mol-k)
- original gas Energy = -426.872781 (-267866.712 kcal/mol)
- original gas Enthalpy = -426.819147 (-267833.056 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -426.819226 (-267833.106 kcal/mol, delta= -0.050)
- model DOS gas Enthalpy = -426.819083 (-267833.016 kcal/mol, delta= 0.040)
- original gas Entropy = 0.000122 ( 76.562 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000122 ( 76.654 cal/mol-k,delta= 0.092)
- model DOS gas Entropy = 0.000123 ( 76.941 cal/mol-k,delta= 0.379)
- original gas Free Energy = -426.855524 (-267855.883 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -426.855647 (-267855.960 kcal/mol, delta= -0.077)
- model DOS gas Free Energy = -426.855640 (-267855.956 kcal/mol, delta= -0.073)
- original sol Free Energy = -426.869290 (-267864.522 kcal/mol)
- unadjusted DOS sol Free Energy = -426.869414 (-267864.599 kcal/mol)
- model DOS sol Free Energy = -426.869407 (-267864.595 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.049698 kcal/mol ( 31.186 kcal/mol)
- model vibrational DOS enthalpy correction = 0.050027 kcal/mol ( 31.392 kcal/mol)
- vibrational DOS Entropy = 0.000016 ( 9.781 cal/mol-k)
- model vibrational DOS Entropy = 0.000017 ( 10.384 cal/mol-k)
- original gas Energy = -426.872781 (-267866.712 kcal/mol)
- original gas Enthalpy = -426.819147 (-267833.056 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -426.819308 (-267833.158 kcal/mol, delta= -0.101)
- model DOS gas Enthalpy = -426.818979 (-267832.951 kcal/mol, delta= 0.105)
- original gas Entropy = 0.000122 ( 76.562 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000121 ( 75.813 cal/mol-k,delta= -0.749)
- model DOS gas Entropy = 0.000122 ( 76.416 cal/mol-k,delta= -0.146)
- original gas Free Energy = -426.855524 (-267855.883 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -426.855330 (-267855.761 kcal/mol, delta= 0.122)
- model DOS gas Free Energy = -426.855287 (-267855.735 kcal/mol, delta= 0.149)
- original sol Free Energy = -426.869290 (-267864.522 kcal/mol)
- unadjusted DOS sol Free Energy = -426.869096 (-267864.400 kcal/mol)
- model DOS sol Free Energy = -426.869054 (-267864.373 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.087
2 -0.000 0.207
3 0.000 0.008
4 0.000 0.242
5 0.000 0.015
6 0.000 0.153
7 56.620 1.099
8 255.770 1.665
9 298.730 4.190
10 431.080 0.861
11 566.130 1.059
12 583.820 18.493
13 639.710 3.629
14 764.420 2.296
15 903.470 8.724
16 1054.190 30.783
17 1104.530 20.928
18 1225.780 1.829
19 1342.000 39.104
20 1350.340 10.117
21 1382.610 21.008
22 1866.100 45.655
23 3127.140 1.704
24 3745.670 26.143
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = PBWZKZYHONABLN-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21068 -757.537 -747.716 -743.538 508.051 -38.287 A + B + CD --> AC + BD "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
21067 -757.537 -747.716 -743.538 508.051 -38.287 A + B + CD --> AC + BD "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
21041 -383.509 -378.654 -380.227 145.012 -38.016 AB + C --> AC + B "O=C(O)C(F)(F)F + 2 SHE + [H+] --> O=C(O)C(F)F + [F-]"
20720 -87.614 -87.069 -91.550 48.740 -42.810 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)F + [O-]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
20454 -7.988 -7.031 -8.255 1.358 -6.897 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)F + O --> OC(F)(F)F + O=C(O)C(F)F"
19771 -7.988 -7.033 -8.249 1.117 -7.131 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)F + O --> OC(F)(F)F + O=C(O)C(F)F"
19747 -757.537 -747.717 -743.538 507.901 -38.437 A + B + CD --> AC + BD "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
19746 -757.537 -747.717 -743.538 507.901 -38.437 A + B + CD --> AC + BD "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
19245 -87.614 -87.070 -91.551 48.590 -42.961 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)F + [O-]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
19224 -7.988 -7.033 -8.249 1.267 -6.982 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)F + O --> OC(F)(F)F + O=C(O)C(F)F"
18127 -762.586 -752.766 -748.588 507.861 -43.527 A + B + CD --> AC + BD "O=C(O)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
18126 -762.586 -752.766 -748.588 507.861 -43.527 A + B + CD --> AC + BD "O=C(O)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
17854 -749.861 -740.535 -736.654 0.000 -539.454 A + B + CD --> AC + BD "O=C(O)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)F theory{pspw} + F theory{pspw}"
17853 -749.861 -740.535 -736.654 0.000 -539.454 A + B + CD --> AC + BD "O=C(O)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)F theory{pspw} + F theory{pspw}"
17852 -749.862 -740.512 -736.554 0.000 -539.354 A + B + CD --> AC + BD "O=C(O)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)F theory{pspw4} + F theory{pspw4}"
17851 -749.862 -740.512 -736.554 0.000 -539.354 A + B + CD --> AC + BD "O=C(O)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)F theory{pspw4} + F theory{pspw4}"
17850 -753.059 -743.168 -739.014 507.941 -33.873 A + B + CD --> AC + BD "O=C(O)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)F xc{pbe0} + F xc{pbe0}"
17849 -753.059 -743.168 -739.014 507.941 -33.873 A + B + CD --> AC + BD "O=C(O)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)F xc{pbe0} + F xc{pbe0}"
17848 -751.944 -742.024 -737.854 507.552 -33.102 A + B + CD --> AC + BD "O=C(O)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)F xc{m06-2x} + F xc{m06-2x}"
17847 -751.944 -742.024 -737.854 507.552 -33.102 A + B + CD --> AC + BD "O=C(O)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)F xc{m06-2x} + F xc{m06-2x}"
17846 -751.304 -741.799 -737.604 508.370 -32.033 A + B + CD --> AC + BD "O=C(O)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)F xc{pbe} + F xc{pbe}"
17845 -751.304 -741.799 -737.604 508.370 -32.033 A + B + CD --> AC + BD "O=C(O)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)F xc{pbe} + F xc{pbe}"
17594 -757.537 -747.717 -743.538 507.861 -38.477 A + B + CD --> AC + BD "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
17593 -757.537 -747.717 -743.538 507.861 -38.477 A + B + CD --> AC + BD "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
3122 -383.509 -378.659 -380.227 144.852 -38.175 AB + C --> AC + B "O=C(O)C(F)(F)F + 2 SHE + [H+] --> O=C(O)C(F)F + [F-]"
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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
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.