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
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
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 = FC(=C(F)F)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 40793
Use id=% instead of esmiles to print other entries.
mformula = C2F4
iupac = 1,1,2,2-tetrafluoroethene
PubChem = 8301
PubChem LCSS = 8301
cas = 116-14-3
kegg = C19299
synonyms = Tetrafluoroethene; TETRAFLUOROETHYLENE; Perfluoroethylene; Perfluoroethene; Ethene, tetrafluoro-; Fluoroplast 4; 1,1,2,2-Tetrafluoroethylene; Ethylene, tetrafluoro-; 116-14-3; C2F4; Perfluoraethylen; Tetrafluoraethen; Tetrafluorethene; Tetrafluoraethylen; Tetrafluoroethylene monomer; UNII-OMW63Z518S; CCRIS 7738; HSDB 844; Ethene, 1,1,2,2-tetrafluoro-; EINECS 204-126-9; UN1081; 1,1,2,2-tetrafluoroethene; F2C=CF2; CHEBI:38866; BFKJFAAPBSQJPD-UHFFFAOYSA-N; Poly(tetrafluoroethylene); MFCD00084455; Polytef; PTFE dispersion; Tetrafluorethylene; tetrafluoro ethene; ethene,tetrafluoro-; ethylenetetrafluoride; ethylene,tetrafluoro-; AC1Q4HFI; Tetrafluoroethene (9CI); FOMBLINZ-15; AC1L1QP8; MS-122 (Salt/Mix); Tetrafluoroethylene, inhibited; UN 1081 (Salt/Mix); 81377_ALDRICH; 182478_ALDRICH; 430935_ALDRICH; 430943_ALDRICH; 468096_ALDRICH; 468118_ALDRICH; 665800_ALDRICH; CHEMBL541730; OMW63Z518S; DTXSID6021325; Ethene,1,1,2,2-tetrafluoro-; 81377_FLUKA; CTK4A9642; Polytetrafluoroethylene preparation; 1,1,2,2-tetrakis(fluoranyl)ethene; AR-1L6358; LS-580; MFCD00039272; PC0172; PTFE rod, 19mm (0.75in) dia; ZINC40454334; Tetrafluorethylene telomer (Salt/Mix); AKOS006227790; PTFE rod, 12.7mm (0.5in) dia; PTFE rod, 25.4mm (1.0in) dia; PTFE rod, 6.35mm (0.25in) dia; PTFE sheet, 12.7mm (0.5in) thick; AN-43211; OR000259; OR206183; PTFE rod, 3.18mm (0.125in) dia; PTFE sheet, 1.6mm (0.063in) thick; PTFE sheet, 6.35mm (0.25in) thick; InChI=1/C2F4/c3-1(4)2(5); PTFE sheet, 0.81mm (0.031in) thick; PTFE sheet, 3.18mm (0.125in) thick; 1,1,2,2-Tetrafluoro-1,2-ethanediylradical; Z1994; TETRAFLUOROETHYLENE (PFC-1114) 99%; C19299; 171663-EP2371795A1; 171663-EP2374895A1; 171663-EP2377610A2; 171663-EP2377611A2; A803563; Tetrafluoroethylene, inhibited [UN1081] [Flammable gas]; Tetrafluoroethylene, inhibited [UN1081] [Flammable gas]; TETRAFLUOROETHYLENE OXIDIZED OLIGOMERS REDUCED REACTION PRODUCTS WITH BROMINE
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 = 40793
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2017-3-2-10:56:13 (download)
homo-restricted.cube-2017-3-2-10:56:13 (download)
mo_orbital_nwchemarrows.out-441536-2019-2-14-10:38:11 (download)
image_resset: api/image_reset/40793
Calculation performed by emslcs01
Numbers of cpus used for calculation = 24
Calculation walltime = 738.800000 seconds (0 days 0 hours 12 minutes 18 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 40793
iupac = 1,1,2,2-tetrafluoroethene
mformula = C2F4
inchi = InChI=1S/C2F4/c3-1(4)2(5)6
inchikey = BFKJFAAPBSQJPD-UHFFFAOYSA-N
esmiles = FC(=C(F)F)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -475.683717 Hartrees
enthalpy correct.= 0.027620 Hartrees
entropy = 74.178 cal/mol-K
solvation energy = -2.148 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.892 kcal/mol
Honig cavity dispersion = 5.158 kcal/mol
ASA solvent accesible surface area = 206.312 Angstrom2
ASA solvent accesible volume = 199.071 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 6
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch F1 C2 1.31951
2 Stretch C2 C3 1.32013
3 Stretch C2 F6 1.31951
4 Stretch C3 F4 1.31951
5 Stretch C3 F5 1.31951
6 Bend F1 C2 C3 123.38380
7 Bend F1 C2 F6 113.23229
8 Bend C3 C2 F6 123.38391
9 Bend C2 C3 F4 123.38382
10 Bend C2 C3 F5 123.38390
11 Bend F4 C3 F5 113.23229
12 Dihedral F1 C2 C3 F4 -179.99981
13 Dihedral F1 C2 C3 F5 -0.00012
14 Dihedral F4 C3 C2 F6 0.00042
15 Dihedral F5 C3 C2 F6 -179.99989
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 40793
iupac = 1,1,2,2-tetrafluoroethene
mformula = C2F4
InChI = InChI=1S/C2F4/c3-1(4)2(5)6
smiles = FC(=C(F)F)F
esmiles = FC(=C(F)F)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.75 eV
----------
- - - - --
---- ----
--- -- ---
----------
----------
----------
---- ----
- - - - --
7 - - - -
-- -- -- -
--- -- ---
----------
---- ----
--- -- ---
-- -- -- -
----------
-- -- -- -
----------
10 - - - -
--- -- ---
--- -- ---
6 - - - -
-- -- -- - LUMO= -0.03 eV
HOMO= -7.30 eV ++++++++++
6 + + + +
++++ ++++
+++ ++ +++
++++++++++
++++++++++
++++ ++++
-35.97 eV ++++ ++++
spin eig occ ---------------------------- restricted -35.97 2.00 restricted -35.60 2.00 restricted -34.45 2.00 restricted -34.17 2.00 restricted -22.25 2.00 restricted -18.51 2.00 restricted -17.29 2.00 restricted -17.11 2.00 restricted -15.96 2.00 restricted -15.45 2.00 restricted -14.33 2.00 restricted -13.64 2.00 restricted -13.04 2.00 restricted -12.87 2.00 restricted -12.78 2.00 restricted -12.65 2.00 restricted -12.25 2.00 restricted -7.30 2.00 restricted -0.03 0.00 restricted 0.56 0.00 restricted 0.63 0.00 restricted 0.73 0.00 restricted 1.55 0.00 restricted 2.22 0.00 restricted 2.31 0.00 restricted 2.49 0.00 restricted 2.59 0.00 restricted 3.03 0.00 restricted 4.87 0.00 restricted 5.07 0.00 restricted 5.30 0.00 restricted 5.58 0.00 restricted 6.05 0.00 restricted 6.39 0.00 restricted 7.59 0.00 restricted 7.61 0.00 restricted 7.92 0.00 restricted 8.11 0.00 restricted 8.22 0.00 restricted 8.57 0.00 restricted 9.09 0.00 restricted 9.23 0.00 restricted 9.29 0.00 restricted 9.53 0.00 restricted 10.90 0.00 restricted 11.76 0.00 restricted 11.86 0.00 restricted 12.15 0.00 restricted 12.91 0.00 restricted 13.80 0.00 restricted 16.64 0.00 restricted 17.23 0.00 restricted 17.41 0.00 restricted 17.60 0.00 restricted 19.10 0.00 restricted 19.58 0.00 restricted 19.65 0.00 restricted 24.45 0.00 restricted 24.72 0.00 restricted 26.89 0.00 restricted 28.80 0.00 restricted 28.89 0.00 restricted 30.21 0.00 restricted 33.54 0.00 restricted 33.77 0.00 restricted 34.57 0.00 restricted 34.82 0.00 restricted 35.13 0.00 restricted 35.32 0.00 restricted 35.73 0.00 restricted 35.90 0.00 restricted 36.27 0.00 restricted 36.85 0.00 restricted 36.87 0.00 restricted 37.41 0.00 restricted 37.85 0.00 restricted 37.92 0.00 restricted 38.29 0.00 restricted 38.39 0.00 restricted 40.11 0.00 restricted 40.78 0.00 restricted 41.36 0.00 restricted 47.26 0.00 restricted 47.66 0.00 restricted 52.70 0.00 restricted 52.81 0.00 restricted 53.05 0.00 restricted 54.43 0.00 restricted 54.54 0.00 restricted 58.29 0.00 restricted 59.95 0.00 restricted 59.96 0.00 restricted 60.12 0.00 restricted 60.28 0.00 restricted 60.39 0.00 restricted 67.75 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 18 Total number of negative frequencies = 0 Number of lowest frequencies = 4 (frequency threshold = 500 ) Exact dos norm = 12.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 12.00 4.00 12.00 50.00 12.00 4.00 12.00 100.00 11.96 3.96 12.00 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 = 13.473 kcal/mol ( 0.021470) vibrational contribution to enthalpy correction = 14.963 kcal/mol ( 0.023845) vibrational contribution to Entropy = 7.895 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 = 0.023846 kcal/mol ( 14.964 kcal/mol)
- model vibrational DOS enthalpy correction = 0.023847 kcal/mol ( 14.964 kcal/mol)
- vibrational DOS Entropy = 0.000013 ( 7.903 cal/mol-k)
- model vibrational DOS Entropy = 0.000013 ( 7.905 cal/mol-k)
- original gas Energy = -475.683717 (-298496.037 kcal/mol)
- original gas Enthalpy = -475.656097 (-298478.705 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -475.656097 (-298478.705 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -475.656095 (-298478.704 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000118 ( 74.178 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000118 ( 74.186 cal/mol-k,delta= 0.008)
- model DOS gas Entropy = 0.000118 ( 74.187 cal/mol-k,delta= 0.009)
- original gas Free Energy = -475.691342 (-298500.821 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -475.691345 (-298500.823 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -475.691344 (-298500.823 kcal/mol, delta= -0.001)
- original sol Free Energy = -475.694766 (-298502.970 kcal/mol)
- unadjusted DOS sol Free Energy = -475.694768 (-298502.971 kcal/mol)
- model DOS sol Free Energy = -475.694768 (-298502.971 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.023869 kcal/mol ( 14.978 kcal/mol)
- model vibrational DOS enthalpy correction = 0.023869 kcal/mol ( 14.978 kcal/mol)
- vibrational DOS Entropy = 0.000013 ( 8.103 cal/mol-k)
- model vibrational DOS Entropy = 0.000013 ( 8.103 cal/mol-k)
- original gas Energy = -475.683717 (-298496.037 kcal/mol)
- original gas Enthalpy = -475.656097 (-298478.705 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -475.656074 (-298478.690 kcal/mol, delta= 0.015)
- model DOS gas Enthalpy = -475.656074 (-298478.690 kcal/mol, delta= 0.015)
- original gas Entropy = 0.000118 ( 74.178 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000119 ( 74.386 cal/mol-k,delta= 0.208)
- model DOS gas Entropy = 0.000119 ( 74.386 cal/mol-k,delta= 0.208)
- original gas Free Energy = -475.691342 (-298500.821 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -475.691417 (-298500.869 kcal/mol, delta= -0.047)
- model DOS gas Free Energy = -475.691417 (-298500.869 kcal/mol, delta= -0.047)
- original sol Free Energy = -475.694766 (-298502.970 kcal/mol)
- unadjusted DOS sol Free Energy = -475.694841 (-298503.017 kcal/mol)
- model DOS sol Free Energy = -475.694841 (-298503.017 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.023906 kcal/mol ( 15.002 kcal/mol)
- model vibrational DOS enthalpy correction = 0.023951 kcal/mol ( 15.029 kcal/mol)
- vibrational DOS Entropy = 0.000014 ( 8.715 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 8.781 cal/mol-k)
- original gas Energy = -475.683717 (-298496.037 kcal/mol)
- original gas Enthalpy = -475.656097 (-298478.705 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -475.656036 (-298478.667 kcal/mol, delta= 0.038)
- model DOS gas Enthalpy = -475.655992 (-298478.639 kcal/mol, delta= 0.066)
- original gas Entropy = 0.000118 ( 74.178 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000120 ( 74.998 cal/mol-k,delta= 0.820)
- model DOS gas Entropy = 0.000120 ( 75.063 cal/mol-k,delta= 0.885)
- original gas Free Energy = -475.691342 (-298500.821 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -475.691670 (-298501.027 kcal/mol, delta= -0.206)
- model DOS gas Free Energy = -475.691657 (-298501.019 kcal/mol, delta= -0.198)
- original sol Free Energy = -475.694766 (-298502.970 kcal/mol)
- unadjusted DOS sol Free Energy = -475.695094 (-298503.176 kcal/mol)
- model DOS sol Free Energy = -475.695081 (-298503.167 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.056
2 -0.000 0.008
3 -0.000 0.010
4 0.000 0.001
5 0.000 0.000
6 0.000 0.022
7 201.380 0.000
8 212.600 1.180
9 395.720 0.001
10 422.020 0.798
11 551.020 0.323
12 551.960 0.204
13 574.110 0.000
14 785.830 0.000
15 1188.700 82.228
16 1318.550 94.998
17 1321.120 0.170
18 1905.920 0.000
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = BFKJFAAPBSQJPD-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21365 -59.343 -57.563 -44.714 0.819 -43.894 AB + CD --> CABD "O=N(=O)F + F/C(F)=C(F)/F --> O=N(=O)C(F)(F)C(F)(F)F"
21364 -59.343 -57.563 -44.714 0.819 -43.894 AB + CD --> CABD "O=N(=O)F + F/C(F)=C(F)/F --> O=N(=O)C(F)(F)C(F)(F)F"
17108 -38.222 -34.841 -21.202 0.000 -21.202 AB + CD --> CABD "F/C(F)=C(F)\F theory{pspw4} + O theory{pspw4} --> OC(F)(F)C(F)F theory{pspw4}"
17107 -38.222 -34.841 -21.202 0.000 -21.202 AB + CD --> CABD "F/C(F)=C(F)\F theory{pspw4} + O theory{pspw4} --> OC(F)(F)C(F)F theory{pspw4}"
17105 -36.446 -33.979 -22.355 3.637 -18.718 AB + CD --> CABD "F/C(F)=C(F)\F + O --> OC(F)(F)C(F)F"
17104 -36.446 -33.979 -22.355 3.637 -18.718 AB + CD --> CABD "F/C(F)=C(F)\F + O --> OC(F)(F)C(F)F"
17014 148.492 146.278 132.242 0.000 132.242 CABD --> AB + CD "FC(F)(F)C(F)(F)F theory{pspw4} --> F/C(F)=C(F)\F theory{pspw4} + FF theory{pspw4}"
17012 149.664 147.535 134.236 -3.159 131.077 CABD --> AB + CD "FC(F)(F)C(F)(F)F --> F/C(F)=C(F)\F + FF"
17001 -161.094 -160.049 -161.242 1.521 -159.721 AB + CD --> AD + BC "F/C(F)=C(F)\F + Oxygen --> 2 O=C(F)F"
12859 -61.303 -59.524 -46.671 0.819 -45.852 AB + CD --> CABD "O=N(=O)F + F/C(F)=C(F)\F --> O=N(=O)C(F)(F)C(F)(F)F"
12858 -61.303 -59.524 -46.671 0.819 -45.852 AB + CD --> CABD "O=N(=O)F + F/C(F)=C(F)\F --> O=N(=O)C(F)(F)C(F)(F)F"
10688 -51.168 -50.416 -38.337 3.281 -35.056 AB + CD --> CABD "F/C(F)=C(F)\F + chlorine --> FC(F)(Cl)C(F)(F)Cl"
All requests to Arrows were successful.
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.