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The id(s) for emsiles = FC(=O)F theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1} mult{2} are: 78690
Use id=% instead of esmiles to print other entries.
mformula = C1F2O1
iupac = carbonyl difluoride doublet radical anion
PubChem = 9623
PubChem LCSS = 9623
cas = 353-50-4
synonyms = Carbonyl fluoride; Carbonic difluoride; CARBONYL DIFLUORIDE; 353-50-4; Carbon oxyfluoride; Fluophosgene; Fluorophosgene; Difluorooxomethane; Carbon difluoride oxide; Difluoroformaldehyde; Fluoroformyl fluoride; RCRA waste number U033; Carbon oxyfluoride (COF2); Carbon fluoride oxide (COF2); Difluorophosgene; COF2; 2NU89R5398; Carbonyl oxyfluoride; Carbon fluoride oxide; HSDB 6010; EINECS 206-534-2; UN2417; RCRA waste no. U033; UNII-2NU89R5398; carbonic acid difluoride; Carbonyl fluoride 97%; Carbonyl fluoride, compressed; CARBONYL FLUORIDE [MI]; DTXSID7059858; CARBONYL DIFLUORIDE [HSDB]; MFCD00042568; AKOS005762892; UN 2417; A822741; Q251793; Carbonyl fluoride, compressed [UN2417] [Poison gas]
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 = 78690
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-beta.cube-815202-2023-11-29-8:38:23 (download)
lumo-alpha.cube-815202-2023-11-29-8:38:23 (download)
density.cube-815202-2023-11-29-8:38:23 (download)
homo-alpha.cube-815202-2023-11-29-8:38:23 (download)
homo-beta.cube-815202-2023-11-29-8:38:23 (download)
image_resset: api/image_reset/78690
Calculation performed by Eric Bylaska - arrow14.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 2687.200000 seconds (0 days 0 hours 44 minutes 47 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 78690
iupac = carbonyl difluoride doublet radical anion
mformula = C1F2O1
inchi = InChI=1S/CF2O/c2-1(3)4
inchikey = IYRWEQXVUNLMAY-UHFFFAOYSA-N
esmiles = FC(=O)F theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1} mult{2}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = -1 2
energy = -70.073710 Hartrees
enthalpy correct.= 0.017397 Hartrees
entropy = 63.595 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 1.707 kcal/mol
Honig cavity dispersion = 4.237 kcal/mol
ASA solvent accesible surface area = 169.470 Angstrom2
ASA solvent accesible volume = 164.158 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 4
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch F1 C2 1.33612
2 Stretch C2 O3 1.17052
3 Stretch C2 F4 1.33535
4 Bend F1 C2 O3 126.45840
5 Bend F1 C2 F4 107.49044
6 Bend O3 C2 F4 126.05113
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 78690
iupac = carbonyl difluoride doublet radical anion
mformula = C1F2O1
InChI = InChI=1S/CF2O/c2-1(3)4
smiles = FC(=O)F
esmiles = FC(=O)F theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1} mult{2}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = -1
mult = 2
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
- - - - -- 3.07 eV
----------
----------
7 - - - - 1.26 eV
HOMO= 0.05 eV**** ****LUMO= 0.49 eV ----------LUMO= 0.52 eV
++++++++++ HOMO= -6.20 eV++++++++++
++++++++++ ++++++++++
++++ ++++ +++ ++ +++
++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
-30.96 eV++++++++++ -30.94 eV++++++++++
spin eig occ ---------------------------- alpha 0.05 1.00 alpha -6.22 1.00 alpha -7.55 1.00 alpha -8.55 1.00 alpha -9.06 1.00 alpha -9.09 1.00 alpha -10.82 1.00 alpha -11.64 1.00 alpha -12.95 1.00 alpha -14.73 1.00 alpha -25.66 1.00 alpha -29.17 1.00 alpha -30.96 1.00 alpha 1.26 0.00 alpha 1.19 0.00 alpha 1.18 0.00 alpha 1.16 0.00 alpha 1.16 0.00 alpha 1.12 0.00 alpha 1.06 0.00 alpha 0.49 0.00 beta -6.20 1.00 beta -7.53 1.00 beta -8.47 1.00 beta -9.01 1.00 beta -9.04 1.00 beta -10.80 1.00 beta -11.60 1.00 beta -12.92 1.00 beta -14.69 1.00 beta -25.65 1.00 beta -29.16 1.00 beta -30.94 1.00 beta 3.07 0.00 beta 3.04 0.00 beta 2.89 0.00 beta 2.85 0.00 beta 2.85 0.00 beta 2.26 0.00 beta 1.39 0.00 beta 0.52 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 12 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 6.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 6.00 0.00 6.00 50.00 6.00 0.00 6.00 100.00 6.00 0.00 6.00 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 = 8.193 kcal/mol ( 0.013057) vibrational contribution to enthalpy correction = 8.548 kcal/mol ( 0.013622) vibrational contribution to Entropy = 1.586 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 = 0.013623 kcal/mol ( 8.548 kcal/mol)
- model vibrational DOS enthalpy correction = 0.013623 kcal/mol ( 8.548 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.587 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.587 cal/mol-k)
- original gas Energy = -70.073710 (-43971.916 kcal/mol)
- original gas Enthalpy = -70.056313 (-43960.999 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -70.056312 (-43960.999 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -70.056312 (-43960.999 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000101 ( 63.595 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000101 ( 63.596 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000101 ( 63.596 cal/mol-k,delta= 0.001)
- original gas Free Energy = -70.086529 (-43979.960 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -70.086529 (-43979.960 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -70.086529 (-43979.960 kcal/mol, delta= -0.000)
- original sol Free Energy = -70.086529 (-43979.960 kcal/mol)
- unadjusted DOS sol Free Energy = -70.086529 (-43979.960 kcal/mol)
- model DOS sol Free Energy = -70.086529 (-43979.960 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.013630 kcal/mol ( 8.553 kcal/mol)
- model vibrational DOS enthalpy correction = 0.013630 kcal/mol ( 8.553 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.615 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.615 cal/mol-k)
- original gas Energy = -70.073710 (-43971.916 kcal/mol)
- original gas Enthalpy = -70.056313 (-43960.999 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -70.056305 (-43960.995 kcal/mol, delta= 0.005)
- model DOS gas Enthalpy = -70.056305 (-43960.995 kcal/mol, delta= 0.005)
- original gas Entropy = 0.000101 ( 63.595 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000101 ( 63.624 cal/mol-k,delta= 0.029)
- model DOS gas Entropy = 0.000101 ( 63.624 cal/mol-k,delta= 0.029)
- original gas Free Energy = -70.086529 (-43979.960 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -70.086535 (-43979.964 kcal/mol, delta= -0.004)
- model DOS gas Free Energy = -70.086535 (-43979.964 kcal/mol, delta= -0.004)
- original sol Free Energy = -70.086529 (-43979.960 kcal/mol)
- unadjusted DOS sol Free Energy = -70.086535 (-43979.964 kcal/mol)
- model DOS sol Free Energy = -70.086535 (-43979.964 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.013653 kcal/mol ( 8.567 kcal/mol)
- model vibrational DOS enthalpy correction = 0.013653 kcal/mol ( 8.567 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.706 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.706 cal/mol-k)
- original gas Energy = -70.073710 (-43971.916 kcal/mol)
- original gas Enthalpy = -70.056313 (-43960.999 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -70.056282 (-43960.980 kcal/mol, delta= 0.019)
- model DOS gas Enthalpy = -70.056282 (-43960.980 kcal/mol, delta= 0.019)
- original gas Entropy = 0.000101 ( 63.595 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000102 ( 63.716 cal/mol-k,delta= 0.121)
- model DOS gas Entropy = 0.000102 ( 63.716 cal/mol-k,delta= 0.121)
- original gas Free Energy = -70.086529 (-43979.960 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -70.086555 (-43979.977 kcal/mol, delta= -0.017)
- model DOS gas Free Energy = -70.086555 (-43979.977 kcal/mol, delta= -0.017)
- original sol Free Energy = -70.086529 (-43979.960 kcal/mol)
- unadjusted DOS sol Free Energy = -70.086555 (-43979.977 kcal/mol)
- model DOS sol Free Energy = -70.086555 (-43979.977 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.276
2 -0.000 0.475
3 -0.000 0.244
4 -0.000 0.219
5 0.000 0.146
6 0.000 0.009
7 501.560 0.540
8 592.570 0.420
9 736.020 2.871
10 890.440 7.759
11 1126.090 49.042
12 1887.410 57.999
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = IYRWEQXVUNLMAY-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
19884 -13.082 -15.139 -26.247 -36.231 -62.479 CABD --> AB + CD "OC(F)(F)F ^{-1} theory{dft} --> O=C(F)F ^{-1} theory{dft} + F theory{dft}"
19883 -13.082 -15.139 -26.247 -36.231 -62.479 CABD --> AB + CD "OC(F)(F)F ^{-1} theory{dft} --> O=C(F)F ^{-1} theory{dft} + F theory{dft}"
19614 -5.109 -5.486 -3.307 -3.070 -6.377 AB + CD --> AD + BC "O=C(F)F + OCOC(F)(F)F --> O=C(F)OCOC(F)(F)F + F"
17168 -13.082 -15.139 -26.247 -36.271 -62.519 CABD --> AB + CD "OC(F)(F)F ^{-1} theory{dft} --> O=C(F)F ^{-1} theory{dft} + F theory{dft}"
17167 -13.082 -15.139 -26.247 -36.271 -62.519 CABD --> AB + CD "OC(F)(F)F ^{-1} theory{dft} --> O=C(F)F ^{-1} theory{dft} + F theory{dft}"
17166 6.253 4.055 -6.516 0.000 -6.516 CABD --> AB + CD "OC(F)(F)F ^{-1} theory{pspw4} --> O=C(F)F ^{-1} theory{pspw4} + F theory{pspw4}"
17165 6.253 4.055 -6.516 0.000 -6.516 CABD --> AB + CD "OC(F)(F)F ^{-1} theory{pspw4} --> O=C(F)F ^{-1} theory{pspw4} + F theory{pspw4}"
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"
4794 -29.454 -28.233 -16.660 1.279 -15.381 AB + CD --> ACB + D "FF + O=C(F)F --> FOC(F)(F)F"
3204 -1.473 -2.979 -16.701 0.170 -16.531 CABD --> AB + CD "O=C(F)OC(F)(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)C(F)(F)F --> O=C(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)C(F)(F)F + O=C(F)F"
3203 -1.473 -2.979 -16.701 0.170 -16.531 CABD --> AB + CD "O=C(F)OC(F)(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)C(F)(F)F --> O=C(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)C(F)(F)F + O=C(F)F"
2724 -113.313 -116.437 -114.208 4.322 -109.886 ABC + DE --> DBE + AC "C=O + FF --> O=C(F)F + hydrogen gas"
2707 -29.454 -28.233 -16.660 1.279 -15.381 AB + C --> AC + B "FF + O=C(F)F --> FOC(F)(F)F"
2132 -1.031 -2.626 -16.914 0.070 -16.843 CABD --> AB + CD "O=C(F)OC(F)(F)C(F)(F)C(F)(F)F --> O=C(F)C(F)(F)C(F)(F)F + O=C(F)F"
2131 -1.031 -2.626 -16.914 0.070 -16.843 CABD --> AB + CD "O=C(F)OC(F)(F)C(F)(F)C(F)(F)F --> O=C(F)C(F)(F)C(F)(F)F + O=C(F)F"
1138 -1.473 -2.979 -16.701 0.170 -16.531 CABD --> AB + CD "O=C(F)OC(F)(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)C(F)(F)F --> O=C(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)C(F)(F)F + O=C(F)F"
621 -1.031 -2.626 -16.914 0.070 -16.843 CABD --> AB + CD "O=C(F)OC(F)(F)C(F)(F)C(F)(F)F --> O=C(F)C(F)(F)C(F)(F)F + O=C(F)F"
278 -29.454 -28.231 -16.656 1.279 -15.378 AB + C --> AC + B "FF + O=C(F)F --> FOC(F)(F)F"
242 -113.313 -116.434 -114.204 4.322 -109.882 ABC + DE --> DBE + AC "C=O + FF --> O=C(F)F + hydrogen gas"
214 -5.109 -5.486 -3.307 -3.110 -6.417 AB + CD --> AD + BC "O=C(F)F + OCOC(F)(F)F --> O=C(F)OCOC(F)(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
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