Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
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| 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 = F[Pm] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{4} are: 64107
Use id=% instead of esmiles to print other entries.
mformula = F1Pm1
iupac = F[Pm] quqrtet 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
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 64107
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-412662-2021-10-18-1:1:47 (download)
homo-beta.cube-412662-2021-10-18-1:1:47 (download)
lumo-alpha.cube-412662-2021-10-18-1:1:47 (download)
lumo-beta.cube-412662-2021-10-18-1:1:47 (download)
image_resset: api/image_reset/64107
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 1065.000000 seconds (0 days 0 hours 17 minutes 45 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 64107
iupac = F[Pm] quqrtet radical cation
mformula = F1Pm1
inchi = InChI=1S/FH.Pm/h1H;/q;+1/p-1
inchikey = VTIMJGLLFIZKRX-UHFFFAOYSA-M
esmiles = F[Pm] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{4}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = 1 4
energy = -707.889087 Hartrees
enthalpy correct.= 0.004808 Hartrees
entropy = 56.982 cal/mol-K
solvation energy = -100.730 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 Pm1 F2 2.00535
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 64107
iupac = F[Pm] quqrtet radical cation
mformula = F1Pm1
InChI = InChI=1S/FH.Pm/h1H;/q;+1/p-1
smiles = F[Pm]
esmiles = F[Pm] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{4}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = 1
mult = 4
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---- ---- 67.60 eV
---------- ---------- 61.59 eV
-- -- -- - -- -- -- -
---------- ----------
---- ---- - - - - --
--- -- ---
---------- ----------
-- -- -- - 8 - - - -
-- -- -- -
---------- ----------
---- ---- ---- ----
---------- ----------
---------- ----------
---- ---- ---- ----
7 - - - - 8 - - - -
----------
----------
- - - - -- - - - - --
----------
----------
-- -- -- - -- -- -- -
-- -- -- - 8 - - - -
--- -- --- --- -- ---
8 - - - - 6 - - - -
----------LUMO= -0.74 eV ----------LUMO= -0.61 eV
HOMO= -4.19 eV++++++++++ HOMO= -2.62 eV++++++++++
+++ ++ +++
+++ ++ +++ +++ ++ +++
+++ ++ +++
+++ ++ +++
-31.61 eV++++++++++ -31.54 eV++++++++++
}})
spin eig occ ---------------------------- alpha -44.61 1.00 alpha -31.61 1.00 alpha -23.26 1.00 alpha -23.15 1.00 alpha -22.97 1.00 alpha -11.09 1.00 alpha -11.07 1.00 alpha -11.01 1.00 alpha -4.86 1.00 alpha -4.67 1.00 alpha -4.39 1.00 alpha -4.19 1.00 alpha -0.74 0.00 alpha 0.88 0.00 alpha 0.95 0.00 alpha 0.96 0.00 alpha 0.98 0.00 alpha 1.08 0.00 alpha 1.46 0.00 alpha 1.55 0.00 alpha 1.57 0.00 alpha 2.77 0.00 alpha 2.79 0.00 alpha 3.04 0.00 alpha 4.13 0.00 alpha 5.49 0.00 alpha 5.51 0.00 alpha 5.84 0.00 alpha 6.55 0.00 alpha 7.21 0.00 alpha 7.21 0.00 alpha 7.82 0.00 alpha 11.72 0.00 alpha 12.02 0.00 alpha 12.12 0.00 alpha 12.82 0.00 alpha 12.86 0.00 alpha 13.67 0.00 alpha 19.90 0.00 alpha 20.22 0.00 alpha 20.26 0.00 alpha 20.35 0.00 alpha 20.37 0.00 alpha 20.64 0.00 alpha 20.97 0.00 alpha 21.13 0.00 alpha 22.08 0.00 alpha 22.43 0.00 alpha 28.68 0.00 alpha 34.25 0.00 alpha 36.47 0.00 alpha 36.47 0.00 alpha 39.08 0.00 alpha 44.10 0.00 alpha 44.24 0.00 alpha 44.25 0.00 alpha 44.31 0.00 alpha 45.38 0.00 alpha 45.56 0.00 alpha 45.57 0.00 alpha 45.57 0.00 alpha 49.06 0.00 alpha 51.69 0.00 alpha 52.09 0.00 alpha 52.16 0.00 alpha 52.43 0.00 alpha 52.56 0.00 alpha 54.67 0.00 alpha 57.24 0.00 alpha 57.31 0.00 alpha 57.55 0.00 alpha 57.65 0.00 alpha 60.72 0.00 alpha 67.18 0.00 alpha 67.60 0.00 beta -43.16 1.00 beta -31.54 1.00 beta -22.26 1.00 beta -22.16 1.00 beta -21.81 1.00 beta -11.07 1.00 beta -11.07 1.00 beta -10.84 1.00 beta -2.62 1.00 beta -0.61 0.00 beta 1.00 0.00 beta 1.05 0.00 beta 1.05 0.00 beta 1.23 0.00 beta 1.28 0.00 beta 1.60 0.00 beta 2.00 0.00 beta 2.02 0.00 beta 3.15 0.00 beta 3.86 0.00 beta 4.09 0.00 beta 4.76 0.00 beta 4.82 0.00 beta 4.92 0.00 beta 5.55 0.00 beta 5.63 0.00 beta 5.67 0.00 beta 5.98 0.00 beta 6.76 0.00 beta 7.26 0.00 beta 7.27 0.00 beta 8.35 0.00 beta 12.01 0.00 beta 12.31 0.00 beta 12.36 0.00 beta 13.30 0.00 beta 13.32 0.00 beta 14.06 0.00 beta 20.48 0.00 beta 20.53 0.00 beta 20.55 0.00 beta 20.70 0.00 beta 20.91 0.00 beta 21.18 0.00 beta 21.54 0.00 beta 21.63 0.00 beta 22.86 0.00 beta 22.94 0.00 beta 29.67 0.00 beta 34.27 0.00 beta 36.51 0.00 beta 36.52 0.00 beta 39.23 0.00 beta 44.44 0.00 beta 44.50 0.00 beta 44.59 0.00 beta 44.61 0.00 beta 45.68 0.00 beta 45.68 0.00 beta 45.68 0.00 beta 45.94 0.00 beta 49.51 0.00 beta 52.50 0.00 beta 53.02 0.00 beta 53.02 0.00 beta 53.08 0.00 beta 53.09 0.00 beta 55.27 0.00 beta 57.36 0.00 beta 57.38 0.00 beta 58.02 0.00 beta 58.08 0.00 beta 61.59 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 = 0.839 kcal/mol ( 0.001338) vibrational contribution to enthalpy correction = 0.944 kcal/mol ( 0.001505) vibrational contribution to Entropy = 0.472 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 = 0.001505 kcal/mol ( 0.944 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001505 kcal/mol ( 0.944 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.472 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.472 cal/mol-k)
- original gas Energy = -707.889087 (-444207.105 kcal/mol)
- original gas Enthalpy = -707.884279 (-444204.088 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -707.884279 (-444204.088 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -707.884279 (-444204.088 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000091 ( 56.982 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000091 ( 56.982 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000091 ( 56.982 cal/mol-k,delta= 0.000)
- original gas Free Energy = -707.911353 (-444221.077 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -707.911353 (-444221.077 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -707.911353 (-444221.077 kcal/mol, delta= -0.000)
- original sol Free Energy = -708.071877 (-444321.807 kcal/mol)
- unadjusted DOS sol Free Energy = -708.071877 (-444321.807 kcal/mol)
- model DOS sol Free Energy = -708.071877 (-444321.807 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001507 kcal/mol ( 0.946 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001507 kcal/mol ( 0.946 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.480 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.480 cal/mol-k)
- original gas Energy = -707.889087 (-444207.105 kcal/mol)
- original gas Enthalpy = -707.884279 (-444204.088 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -707.884277 (-444204.087 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -707.884277 (-444204.087 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000091 ( 56.982 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000091 ( 56.990 cal/mol-k,delta= 0.008)
- model DOS gas Entropy = 0.000091 ( 56.990 cal/mol-k,delta= 0.008)
- original gas Free Energy = -707.911353 (-444221.077 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -707.911355 (-444221.078 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -707.911355 (-444221.078 kcal/mol, delta= -0.001)
- original sol Free Energy = -708.071877 (-444321.807 kcal/mol)
- unadjusted DOS sol Free Energy = -708.071878 (-444321.808 kcal/mol)
- model DOS sol Free Energy = -708.071878 (-444321.808 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001513 kcal/mol ( 0.950 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001513 kcal/mol ( 0.950 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.507 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.507 cal/mol-k)
- original gas Energy = -707.889087 (-444207.105 kcal/mol)
- original gas Enthalpy = -707.884279 (-444204.088 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -707.884270 (-444204.083 kcal/mol, delta= 0.005)
- model DOS gas Enthalpy = -707.884270 (-444204.083 kcal/mol, delta= 0.005)
- original gas Entropy = 0.000091 ( 56.982 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000091 ( 57.017 cal/mol-k,delta= 0.035)
- model DOS gas Entropy = 0.000091 ( 57.017 cal/mol-k,delta= 0.035)
- original gas Free Energy = -707.911353 (-444221.077 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -707.911361 (-444221.082 kcal/mol, delta= -0.005)
- model DOS gas Free Energy = -707.911361 (-444221.082 kcal/mol, delta= -0.005)
- original sol Free Energy = -708.071877 (-444321.807 kcal/mol)
- unadjusted DOS sol Free Energy = -708.071884 (-444321.812 kcal/mol)
- model DOS sol Free Energy = -708.071884 (-444321.812 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
6 587.460 0.000
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = VTIMJGLLFIZKRX-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
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