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)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 41026
Use id=% instead of esmiles to print other entries.
mformula = C1F2O1
iupac = carbonyl difluoride
PubChem = 9623
PubChem LCSS = 9623
cas = 353-50-4
synonyms = Carbonyl fluoride; Carbonic difluoride; Fluorophosgene; CARBONYL DIFLUORIDE; Fluophosgene; Difluorooxomethane; Carbon difluoride oxide; Carbon oxyfluoride; Difluoroformaldehyde; Fluoroformyl fluoride; Carbonyl oxyfluoride; RCRA waste number U033; Carbon oxyfluoride (COF2); 353-50-4; Carbon fluoride oxide (COF2); UNII-2NU89R5398; HSDB 6010; EINECS 206-534-2; UN2417; RCRA waste no. U033; IYRWEQXVUNLMAY-UHFFFAOYSA-N; Carbon fluoride oxide; Difluorophosgene; AC1L1TGG; AC1Q4KLM; Carbonyl fluoride, compressed; DTXSID7059858; CTK0H7478; MolPort-001-771-922; AR-1I5204; MFCD00042568; ZINC59135774; AKOS005762892; 2NU89R5398; UN 2417; KB-48694; LS-52243; OR034794; OR261642; I14-1230; Carbonyl fluoride, compressed [UN2417] [Poison gas]; 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 = 41026
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2017-3-7-5:55:36 (download)
homo-restricted.cube-2017-3-7-5:55:36 (download)
mo_orbital_nwchemarrows-orbital.out-947562-2019-8-9-6:39:5 (download)
image_resset: api/image_reset/41026
Calculation performed by we13550
Numbers of cpus used for calculation = 1
Calculation walltime = 1279.400000 seconds (0 days 0 hours 21 minutes 19 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 41026
iupac = carbonyl difluoride
mformula = C1F2O1
inchi = InChI=1S/CF2O/c2-1(3)4
inchikey = IYRWEQXVUNLMAY-UHFFFAOYSA-N
esmiles = FC(=O)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 = -313.127665 Hartrees
enthalpy correct.= 0.018140 Hartrees
entropy = 63.253 cal/mol-K
solvation energy = -0.305 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.705 kcal/mol
Honig cavity dispersion = 4.224 kcal/mol
ASA solvent accesible surface area = 168.969 Angstrom2
ASA solvent accesible volume = 163.677 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 1.32017
2 Stretch C2 O3 1.17038
3 Stretch C2 F4 1.32017
4 Bend F1 C2 O3 126.17808
5 Bend F1 C2 F4 107.64354
6 Bend O3 C2 F4 126.17838
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 41026
iupac = carbonyl difluoride
mformula = C1F2O1
InChI = InChI=1S/CF2O/c2-1(3)4
smiles = FC(=O)F
esmiles = FC(=O)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
---------- 67.68 eV
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---- ----
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---- ----
---- ----
--- -- ---
--- -- ---
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--- -- ---
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---- ----
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---- ----
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- - - - --
- - - - --
--- -- ---
--- -- ---
---- ---- LUMO= -1.07 eV
HOMO= -10.40 eV ++++ ++++
+++ ++ +++
++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
-36.72 eV ++++++++++
spin eig occ ---------------------------- restricted -36.72 2.00 restricted -34.79 2.00 restricted -31.00 2.00 restricted -19.30 2.00 restricted -17.43 2.00 restricted -16.05 2.00 restricted -15.46 2.00 restricted -13.52 2.00 restricted -13.40 2.00 restricted -12.91 2.00 restricted -11.53 2.00 restricted -10.40 2.00 restricted -1.07 0.00 restricted -0.27 0.00 restricted 1.32 0.00 restricted 1.41 0.00 restricted 1.52 0.00 restricted 3.43 0.00 restricted 4.22 0.00 restricted 4.48 0.00 restricted 5.31 0.00 restricted 5.59 0.00 restricted 6.30 0.00 restricted 6.86 0.00 restricted 6.90 0.00 restricted 7.58 0.00 restricted 7.81 0.00 restricted 7.98 0.00 restricted 8.49 0.00 restricted 8.88 0.00 restricted 10.01 0.00 restricted 12.44 0.00 restricted 13.85 0.00 restricted 14.83 0.00 restricted 17.30 0.00 restricted 18.16 0.00 restricted 18.83 0.00 restricted 21.19 0.00 restricted 24.85 0.00 restricted 26.38 0.00 restricted 27.42 0.00 restricted 27.93 0.00 restricted 28.86 0.00 restricted 31.63 0.00 restricted 33.62 0.00 restricted 34.09 0.00 restricted 34.16 0.00 restricted 34.77 0.00 restricted 35.71 0.00 restricted 36.62 0.00 restricted 37.11 0.00 restricted 37.17 0.00 restricted 39.02 0.00 restricted 39.70 0.00 restricted 41.89 0.00 restricted 46.23 0.00 restricted 47.25 0.00 restricted 50.58 0.00 restricted 52.64 0.00 restricted 55.83 0.00 restricted 56.89 0.00 restricted 58.72 0.00 restricted 64.18 0.00 restricted 65.68 0.00 restricted 67.68 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 = 8.720 kcal/mol ( 0.013896) vibrational contribution to enthalpy correction = 9.014 kcal/mol ( 0.014365) vibrational contribution to Entropy = 1.293 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 = 0.014366 kcal/mol ( 9.015 kcal/mol)
- model vibrational DOS enthalpy correction = 0.014366 kcal/mol ( 9.015 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.294 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 1.294 cal/mol-k)
- original gas Energy = -313.127665 (-196490.575 kcal/mol)
- original gas Enthalpy = -313.109525 (-196479.192 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -313.109524 (-196479.191 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -313.109524 (-196479.191 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000101 ( 63.253 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000101 ( 63.254 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000101 ( 63.254 cal/mol-k,delta= 0.001)
- original gas Free Energy = -313.139578 (-196498.050 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -313.139578 (-196498.051 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -313.139578 (-196498.051 kcal/mol, delta= -0.000)
- original sol Free Energy = -313.140064 (-196498.356 kcal/mol)
- unadjusted DOS sol Free Energy = -313.140065 (-196498.356 kcal/mol)
- model DOS sol Free Energy = -313.140065 (-196498.356 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.014372 kcal/mol ( 9.019 kcal/mol)
- model vibrational DOS enthalpy correction = 0.014372 kcal/mol ( 9.019 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.316 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 1.316 cal/mol-k)
- original gas Energy = -313.127665 (-196490.575 kcal/mol)
- original gas Enthalpy = -313.109525 (-196479.192 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -313.109518 (-196479.187 kcal/mol, delta= 0.004)
- model DOS gas Enthalpy = -313.109518 (-196479.187 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000101 ( 63.253 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000101 ( 63.277 cal/mol-k,delta= 0.024)
- model DOS gas Entropy = 0.000101 ( 63.277 cal/mol-k,delta= 0.024)
- original gas Free Energy = -313.139578 (-196498.050 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -313.139583 (-196498.053 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -313.139583 (-196498.053 kcal/mol, delta= -0.003)
- original sol Free Energy = -313.140064 (-196498.356 kcal/mol)
- unadjusted DOS sol Free Energy = -313.140069 (-196498.358 kcal/mol)
- model DOS sol Free Energy = -313.140069 (-196498.358 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.014392 kcal/mol ( 9.031 kcal/mol)
- model vibrational DOS enthalpy correction = 0.014392 kcal/mol ( 9.031 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.390 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 1.390 cal/mol-k)
- original gas Energy = -313.127665 (-196490.575 kcal/mol)
- original gas Enthalpy = -313.109525 (-196479.192 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -313.109498 (-196479.175 kcal/mol, delta= 0.017)
- model DOS gas Enthalpy = -313.109498 (-196479.175 kcal/mol, delta= 0.017)
- original gas Entropy = 0.000101 ( 63.253 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000101 ( 63.351 cal/mol-k,delta= 0.098)
- model DOS gas Entropy = 0.000101 ( 63.351 cal/mol-k,delta= 0.098)
- original gas Free Energy = -313.139578 (-196498.050 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -313.139598 (-196498.063 kcal/mol, delta= -0.012)
- model DOS gas Free Energy = -313.139598 (-196498.063 kcal/mol, delta= -0.012)
- original sol Free Energy = -313.140064 (-196498.356 kcal/mol)
- unadjusted DOS sol Free Energy = -313.140084 (-196498.368 kcal/mol)
- model DOS sol Free Energy = -313.140084 (-196498.368 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.020
2 -0.000 0.014
3 -0.000 0.000
4 -0.000 0.051
5 -0.000 0.073
6 0.000 0.037
7 575.970 0.527
8 614.910 0.640
9 780.020 4.130
10 958.860 7.123
11 1211.930 51.341
12 1960.760 56.045
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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