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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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 = F[Co] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} mult{2} are: 63520
Use id=% instead of esmiles to print other entries.
mformula = Co1F1
iupac = F[Co] doublet radical cation
PubChem =
PubChem LCSS =
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
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 63520
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-759637-2021-10-17-15:50:14 (download)
homo-beta.cube-759637-2021-10-17-15:50:14 (download)
lumo-alpha.cube-759637-2021-10-17-15:50:14 (download)
lumo-beta.cube-759637-2021-10-17-15:50:14 (download)
mo_orbital_tifany-164706.out00-772487-2022-8-3-12:41:52 (download)
image_resset: api/image_reset/63520
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 3942.900000 seconds (0 days 1 hours 5 minutes 42 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 63520
iupac = F[Co] doublet radical cation
mformula = Co1F1
inchi = InChI=1S/Co.FH/h;1H/q+1;/p-1
inchikey = XKIOPUMAGMHKJQ-UHFFFAOYSA-M
esmiles = F[Co] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} mult{2}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = 1 2
energy = -1482.005818 Hartrees
enthalpy correct.= 0.005163 Hartrees
entropy = 53.497 cal/mol-K
solvation energy = -83.830 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 0.000 kcal/mol
Honig cavity dispersion = 0.000 kcal/mol
ASA solvent accesible surface area = 0.000 Angstrom2
ASA solvent accesible volume = 0.000 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 2
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch Co1 F2 1.67615
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 63520
iupac = F[Co] doublet radical cation
mformula = Co1F1
InChI = InChI=1S/Co.FH/h;1H/q+1;/p-1
smiles = F[Co]
esmiles = F[Co] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} mult{2}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = 1
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---- ---- 64.92 eV ---- ---- 64.89 eV
---- ---- ---- ----
---------- ----------
---- ---- ---- ----
----------
----------
---------- --- -- ---
--- -- --- ----------
---------- ----------
----------
-- -- -- - - - - - --
-- -- -- - -- -- -- -
---- ---- ---- ----
---------- ----------
---- ---- ---- ----
---------- ----------
---------- ----------
---------- ----------
7 - - - - 7 - - - -
---- ---- ---- ----
---- ---- ---- ----
7 - - - - 7 - - - -
6 - - - - 6 - - - -
---------- ----------
----------LUMO= -6.12 eV ---- ----LUMO= -5.12 eV
HOMO= -11.72 eV++++ ++++ HOMO= -11.38 eV+++ ++ +++
+++ ++ +++ ++++ ++++
++++ ++++ ++++++++++
-33.25 eV++++++++++ -33.29 eV++++++++++
spin eig occ ---------------------------- alpha -33.25 1.00 alpha -14.79 1.00 alpha -14.77 1.00 alpha -14.18 1.00 alpha -12.72 1.00 alpha -12.69 1.00 alpha -11.74 1.00 alpha -11.72 1.00 alpha -6.12 0.00 alpha -3.53 0.00 alpha -0.00 0.00 alpha 0.00 0.00 alpha 0.33 0.00 alpha 0.63 0.00 alpha 1.25 0.00 alpha 1.25 0.00 alpha 2.02 0.00 alpha 2.58 0.00 alpha 2.58 0.00 alpha 2.58 0.00 alpha 2.61 0.00 alpha 2.65 0.00 alpha 2.84 0.00 alpha 5.36 0.00 alpha 5.36 0.00 alpha 6.46 0.00 alpha 7.54 0.00 alpha 8.16 0.00 alpha 8.49 0.00 alpha 8.53 0.00 alpha 8.75 0.00 alpha 8.75 0.00 alpha 9.14 0.00 alpha 9.15 0.00 alpha 10.39 0.00 alpha 14.33 0.00 alpha 16.42 0.00 alpha 17.84 0.00 alpha 17.84 0.00 alpha 20.38 0.00 alpha 25.22 0.00 alpha 25.24 0.00 alpha 26.20 0.00 alpha 26.20 0.00 alpha 27.12 0.00 alpha 27.12 0.00 alpha 27.95 0.00 alpha 27.97 0.00 alpha 28.82 0.00 alpha 28.82 0.00 alpha 30.07 0.00 alpha 33.42 0.00 alpha 35.91 0.00 alpha 37.79 0.00 alpha 37.80 0.00 alpha 38.48 0.00 alpha 42.01 0.00 alpha 47.06 0.00 alpha 47.07 0.00 alpha 49.82 0.00 alpha 55.49 0.00 alpha 55.49 0.00 alpha 64.91 0.00 alpha 64.92 0.00 beta -33.29 1.00 beta -15.53 1.00 beta -13.30 1.00 beta -13.27 1.00 beta -11.46 1.00 beta -11.41 1.00 beta -11.38 1.00 beta -5.12 0.00 beta -5.11 0.00 beta -3.52 0.00 beta 0.01 0.00 beta 0.01 0.00 beta 0.32 0.00 beta 0.63 0.00 beta 1.26 0.00 beta 1.27 0.00 beta 1.96 0.00 beta 2.55 0.00 beta 2.57 0.00 beta 2.60 0.00 beta 2.60 0.00 beta 2.61 0.00 beta 2.83 0.00 beta 5.38 0.00 beta 5.39 0.00 beta 6.38 0.00 beta 7.49 0.00 beta 8.11 0.00 beta 8.54 0.00 beta 8.60 0.00 beta 8.78 0.00 beta 8.78 0.00 beta 9.45 0.00 beta 9.46 0.00 beta 10.28 0.00 beta 14.33 0.00 beta 16.51 0.00 beta 17.95 0.00 beta 17.96 0.00 beta 20.42 0.00 beta 25.54 0.00 beta 25.56 0.00 beta 26.15 0.00 beta 26.17 0.00 beta 27.55 0.00 beta 27.56 0.00 beta 28.33 0.00 beta 28.37 0.00 beta 29.14 0.00 beta 29.15 0.00 beta 29.59 0.00 beta 33.44 0.00 beta 35.86 0.00 beta 37.89 0.00 beta 37.89 0.00 beta 38.46 0.00 beta 41.71 0.00 beta 47.36 0.00 beta 47.37 0.00 beta 49.88 0.00 beta 55.67 0.00 beta 55.67 0.00 beta 64.89 0.00 beta 64.89 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 6 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 0.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 1.00 0.00 1.00 50.00 1.00 0.00 1.00 100.00 1.00 0.00 1.00 Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Temperature= 298.15 zero-point correction to energy = 1.114 kcal/mol ( 0.001776) vibrational contribution to enthalpy correction = 1.167 kcal/mol ( 0.001860) vibrational contribution to Entropy = 0.224 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 = 0.001860 kcal/mol ( 1.167 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001860 kcal/mol ( 1.167 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.224 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.224 cal/mol-k)
- original gas Energy = -1482.005818 (-929972.684 kcal/mol)
- original gas Enthalpy = -1482.000655 (-929969.444 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1482.000655 (-929969.444 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -1482.000655 (-929969.444 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000085 ( 53.497 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000085 ( 53.497 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000085 ( 53.497 cal/mol-k,delta= 0.000)
- original gas Free Energy = -1482.026073 (-929985.394 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1482.026073 (-929985.394 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -1482.026073 (-929985.394 kcal/mol, delta= -0.000)
- original sol Free Energy = -1482.159665 (-930069.224 kcal/mol)
- unadjusted DOS sol Free Energy = -1482.159665 (-930069.224 kcal/mol)
- model DOS sol Free Energy = -1482.159665 (-930069.224 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001862 kcal/mol ( 1.168 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001862 kcal/mol ( 1.168 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.228 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.228 cal/mol-k)
- original gas Energy = -1482.005818 (-929972.684 kcal/mol)
- original gas Enthalpy = -1482.000655 (-929969.444 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1482.000654 (-929969.443 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -1482.000654 (-929969.443 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000085 ( 53.497 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000085 ( 53.501 cal/mol-k,delta= 0.004)
- model DOS gas Entropy = 0.000085 ( 53.501 cal/mol-k,delta= 0.004)
- original gas Free Energy = -1482.026073 (-929985.394 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1482.026074 (-929985.395 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -1482.026074 (-929985.395 kcal/mol, delta= -0.000)
- original sol Free Energy = -1482.159665 (-930069.224 kcal/mol)
- unadjusted DOS sol Free Energy = -1482.159666 (-930069.225 kcal/mol)
- model DOS sol Free Energy = -1482.159666 (-930069.225 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001866 kcal/mol ( 1.171 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001866 kcal/mol ( 1.171 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.241 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.241 cal/mol-k)
- original gas Energy = -1482.005818 (-929972.684 kcal/mol)
- original gas Enthalpy = -1482.000655 (-929969.444 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1482.000650 (-929969.441 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -1482.000650 (-929969.441 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000085 ( 53.497 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000085 ( 53.514 cal/mol-k,delta= 0.017)
- model DOS gas Entropy = 0.000085 ( 53.514 cal/mol-k,delta= 0.017)
- original gas Free Energy = -1482.026073 (-929985.394 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1482.026076 (-929985.396 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -1482.026076 (-929985.396 kcal/mol, delta= -0.002)
- original sol Free Energy = -1482.159665 (-930069.224 kcal/mol)
- unadjusted DOS sol Free Energy = -1482.159668 (-930069.226 kcal/mol)
- model DOS sol Free Energy = -1482.159668 (-930069.226 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.000
2 0.000 0.000
3 0.000 0.000
4 0.000 0.000
5 0.000 0.000
6 779.940 0.000
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = XKIOPUMAGMHKJQ-UHFFFAOYSA-M
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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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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