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(=O)C(F)(F)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 24294
Use id=% instead of esmiles to print other entries.
mformula = C2F4O1
iupac = 2,2,2-trifluoroacetyl fluoride
PubChem = 67716
PubChem LCSS = 67716
cas = 354-34-7
synonyms = Trifluoroacetyl fluoride; 354-34-7; Acetyl fluoride, trifluoro-; 2,2,2-trifluoroacetyl fluoride; Perfluoroacetyl fluoride; Acetyl fluoride, 2,2,2-trifluoro-; trifluoroacetylfluoride; Perfluoroacetylfluoride; CF3COF; AC1Q4ICT; C2F4O; Trifluoroacetic acid fluoride; SCHEMBL24543; CTK4H4523; DCEPGADSNJKOJK-UHFFFAOYSA-N; Acetyl fluoride,2,2,2-trifluoro-; AC1L2865; ZINC5178393; EINECS 206-558-3; 1408AE; AR-1L7364; PC7230; ZINC05178393; AKOS006230598; 2,2,2-tris(fluoranyl)ethanoyl fluoride; AN-44492; KB-62046; OR012278; TR-031620; FT-0654453; A822797; I14-1231; 3B3-047446
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 = 24294
NWOutput = Link to NWChem Output (download)
Datafiles:
mo_orbital_nwchemarrows-2021-12-3-8-20-135319.out-146769-2021-12-3-8:37:35 (download)
homo-restricted.cube-146769-2021-12-3-8:37:35 (download)
lumo-restricted.cube-146769-2021-12-3-8:37:35 (download)
cosmo.xyz-146769-2021-12-3-8:37:35 (download)
image_resset: api/image_reset/24294
Calculation performed by wd37710
Numbers of cpus used for calculation = 2
Calculation walltime = 33109.800000 seconds (0 days 9 hours 11 minutes 49 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 24294
iupac = 2,2,2-trifluoroacetyl fluoride
mformula = C2F4O1
inchi = InChI=1S/C2F4O/c3-1(7)2(4,5)6
inchikey = DCEPGADSNJKOJK-UHFFFAOYSA-N
esmiles = FC(=O)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 = -550.993147 Hartrees
enthalpy correct.= 0.031961 Hartrees
entropy = 74.890 cal/mol-K
solvation energy = -0.160 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.960 kcal/mol
Honig cavity dispersion = 5.501 kcal/mol
ASA solvent accesible surface area = 220.041 Angstrom2
ASA solvent accesible volume = 211.856 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 7
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.17461
2 Stretch C1 C3 1.55068
3 Stretch C1 F7 1.33688
4 Stretch C3 F4 1.33189
5 Stretch C3 F5 1.33696
6 Stretch C3 F6 1.33676
7 Bend O2 C1 C3 124.49598
8 Bend O2 C1 F7 123.87069
9 Bend C3 C1 F7 111.63332
10 Bend C1 C3 F4 112.42136
11 Bend C1 C3 F5 108.98846
12 Bend C1 C3 F6 109.00757
13 Bend F4 C3 F5 108.80588
14 Bend F4 C3 F6 108.81280
15 Bend F5 C3 F6 108.73989
16 Dihedral O2 C1 C3 F4 179.59797
17 Dihedral O2 C1 C3 F5 -59.68674
18 Dihedral O2 C1 C3 F6 58.86089
19 Dihedral F4 C3 C1 F7 -0.43682
20 Dihedral F5 C3 C1 F7 120.27847
21 Dihedral F6 C3 C1 F7 -121.17390
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 24294
iupac = 2,2,2-trifluoroacetyl fluoride
mformula = C2F4O1
InChI = InChI=1S/C2F4O/c3-1(7)2(4,5)6
smiles = FC(=O)C(F)(F)F
esmiles = FC(=O)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
---------- 14.08 eV
----------
----------
---- ----
----------
6 - - - -
-- -- -- -
---- ----
-- -- -- -
--- -- ---
---- ----
--- -- ---
---- ----
--- -- ---
---------- LUMO= -2.39 eV
HOMO= -10.11 eV ++++++++++
+++ ++ +++
++++ ++++
+++ ++ +++
++++ ++++
+++ ++ +++
++++++++++
++++++++++
++++++++++
+++ ++ +++
-37.13 eV ++++++++++
spin eig occ ---------------------------- restricted -37.13 2.00 restricted -35.52 2.00 restricted -34.68 2.00 restricted -34.67 2.00 restricted -31.11 2.00 restricted -21.73 2.00 restricted -18.95 2.00 restricted -17.72 2.00 restricted -17.52 2.00 restricted -17.24 2.00 restricted -15.04 2.00 restricted -15.00 2.00 restricted -14.02 2.00 restricted -13.96 2.00 restricted -13.78 2.00 restricted -13.02 2.00 restricted -12.97 2.00 restricted -12.35 2.00 restricted -12.06 2.00 restricted -11.83 2.00 restricted -10.11 2.00 restricted -2.39 0.00 restricted 0.03 0.00 restricted 0.82 0.00 restricted 0.99 0.00 restricted 1.36 0.00 restricted 2.02 0.00 restricted 2.16 0.00 restricted 2.28 0.00 restricted 2.67 0.00 restricted 3.13 0.00 restricted 4.03 0.00 restricted 4.30 0.00 restricted 4.58 0.00 restricted 4.89 0.00 restricted 5.21 0.00 restricted 5.52 0.00 restricted 5.91 0.00 restricted 6.22 0.00 restricted 6.60 0.00 restricted 6.83 0.00 restricted 7.32 0.00 restricted 7.66 0.00 restricted 7.91 0.00 restricted 7.97 0.00 restricted 8.37 0.00 restricted 8.64 0.00 restricted 8.65 0.00 restricted 9.06 0.00 restricted 9.10 0.00 restricted 9.26 0.00 restricted 10.04 0.00 restricted 10.46 0.00 restricted 10.75 0.00 restricted 11.75 0.00 restricted 13.23 0.00 restricted 14.08 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 21 Total number of negative frequencies = 1 - w_negative = -21.4 cm-1 Number of lowest frequencies = 4 (frequency threshold = 500 ) Exact dos norm = 15.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 14.00 4.00 15.00 50.00 14.00 4.00 15.00 100.00 13.99 3.99 15.00 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 = 16.209 kcal/mol ( 0.025830) vibrational contribution to enthalpy correction = 17.687 kcal/mol ( 0.028186) vibrational contribution to Entropy = 7.531 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 = 0.028187 kcal/mol ( 17.688 kcal/mol)
- model vibrational DOS enthalpy correction = 0.029316 kcal/mol ( 18.396 kcal/mol)
- vibrational DOS Entropy = 0.000012 ( 7.538 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 8.899 cal/mol-k)
- original gas Energy = -550.993147 (-345753.417 kcal/mol)
- original gas Enthalpy = -550.961186 (-345733.361 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -550.961185 (-345733.360 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -550.960056 (-345732.652 kcal/mol, delta= 0.709)
- original gas Entropy = 0.000119 ( 74.890 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000119 ( 74.897 cal/mol-k,delta= 0.007)
- model DOS gas Entropy = 0.000122 ( 76.258 cal/mol-k,delta= 1.368)
- original gas Free Energy = -550.996768 (-345755.690 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -550.996771 (-345755.691 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -550.996288 (-345755.388 kcal/mol, delta= 0.301)
- original sol Free Energy = -550.997023 (-345755.849 kcal/mol)
- unadjusted DOS sol Free Energy = -550.997025 (-345755.851 kcal/mol)
- model DOS sol Free Energy = -550.996543 (-345755.548 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.028211 kcal/mol ( 17.702 kcal/mol)
- model vibrational DOS enthalpy correction = 0.029348 kcal/mol ( 18.416 kcal/mol)
- vibrational DOS Entropy = 0.000012 ( 7.702 cal/mol-k)
- model vibrational DOS Entropy = 0.000015 ( 9.102 cal/mol-k)
- original gas Energy = -550.993147 (-345753.417 kcal/mol)
- original gas Enthalpy = -550.961186 (-345733.361 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -550.961161 (-345733.346 kcal/mol, delta= 0.016)
- model DOS gas Enthalpy = -550.960024 (-345732.632 kcal/mol, delta= 0.729)
- original gas Entropy = 0.000119 ( 74.890 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000120 ( 75.061 cal/mol-k,delta= 0.171)
- model DOS gas Entropy = 0.000122 ( 76.461 cal/mol-k,delta= 1.571)
- original gas Free Energy = -550.996768 (-345755.690 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -550.996825 (-345755.725 kcal/mol, delta= -0.035)
- model DOS gas Free Energy = -550.996352 (-345755.429 kcal/mol, delta= 0.261)
- original sol Free Energy = -550.997023 (-345755.849 kcal/mol)
- unadjusted DOS sol Free Energy = -550.997080 (-345755.885 kcal/mol)
- model DOS sol Free Energy = -550.996607 (-345755.588 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.028274 kcal/mol ( 17.742 kcal/mol)
- model vibrational DOS enthalpy correction = 0.029439 kcal/mol ( 18.473 kcal/mol)
- vibrational DOS Entropy = 0.000013 ( 8.285 cal/mol-k)
- model vibrational DOS Entropy = 0.000016 ( 9.826 cal/mol-k)
- original gas Energy = -550.993147 (-345753.417 kcal/mol)
- original gas Enthalpy = -550.961186 (-345733.361 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -550.961098 (-345733.306 kcal/mol, delta= 0.055)
- model DOS gas Enthalpy = -550.959933 (-345732.575 kcal/mol, delta= 0.786)
- original gas Entropy = 0.000119 ( 74.890 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000121 ( 75.644 cal/mol-k,delta= 0.754)
- model DOS gas Entropy = 0.000123 ( 77.185 cal/mol-k,delta= 2.295)
- original gas Free Energy = -550.996768 (-345755.690 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -550.997038 (-345755.859 kcal/mol, delta= -0.169)
- model DOS gas Free Energy = -550.996606 (-345755.588 kcal/mol, delta= 0.102)
- original sol Free Energy = -550.997023 (-345755.849 kcal/mol)
- unadjusted DOS sol Free Energy = -550.997293 (-345756.019 kcal/mol)
- model DOS sol Free Energy = -550.996861 (-345755.747 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -21.350 0.013
2 -0.000 0.009
3 -0.000 0.002
4 -0.000 0.030
5 -0.000 0.088
6 0.000 0.041
7 0.000 0.006
8 243.320 0.609
9 251.440 0.990
10 374.270 0.014
11 416.050 0.378
12 509.270 1.416
13 578.970 0.196
14 691.960 6.577
15 763.780 3.286
16 794.560 0.772
17 1089.010 52.332
18 1174.550 45.454
19 1213.270 40.824
20 1308.350 19.971
21 1934.860 36.993
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DCEPGADSNJKOJK-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
7019 -26.806 -28.287 -39.635 -0.570 -40.205 ACB --> AB + C "O=C(F)C(F)(F)S(=O)(=O)F --> O=C(F)C(F)(F)F + O=S=O"
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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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