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[Lu] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{2} are: 64293
Use id=% instead of esmiles to print other entries.
mformula = F1Lu1
iupac = F[Lu] 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 = 64293
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-304415-2021-10-18-12:45:11 (download)
homo-beta.cube-304415-2021-10-18-12:45:11 (download)
lumo-alpha.cube-304415-2021-10-18-12:45:11 (download)
lumo-beta.cube-304415-2021-10-18-12:45:11 (download)
mo_orbital_nwchemarrows-2021-11-16-18-52-133993.out-829374-2021-11-16-19:37:39 (download)
image_resset: api/image_reset/64293
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 777.400000 seconds (0 days 0 hours 12 minutes 57 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 64293
iupac = F[Lu] doublet radical cation
mformula = F1Lu1
inchi = InChI=1S/FH.Lu/h1H;/q;+1/p-1
inchikey = VIIMDRCZOLJUPI-UHFFFAOYSA-M
esmiles = F[Lu] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{2}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = 1 2
energy = -1336.188547 Hartrees
enthalpy correct.= 0.005000 Hartrees
entropy = 57.075 cal/mol-K
solvation energy = -91.760 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 Lu1 F2 1.86475
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 64293
iupac = F[Lu] doublet radical cation
mformula = F1Lu1
InChI = InChI=1S/FH.Lu/h1H;/q;+1/p-1
smiles = F[Lu]
esmiles = F[Lu] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{2}
theory = dft
xc = m06-2x
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
---------- 67.36 eV ---------- 67.19 eV
---- ---- ---- ----
---- ---- ---- ----
----------
----------
----------
---- ---- ----------
---------- --- -- ---
--- -- --- --- -- ---
---------- ----------
11 - - - - 6 - - - -
- - - - --
---------- ----------
---------- --- -- ---
--- -- ---
----------
-- -- -- -
-- -- -- - ---- ----
- - - - -- -- -- -- -
--- -- --- --- -- ---
-- -- -- - --- -- ---
- - - - --LUMO= -0.33 eV - - - - --
----------LUMO= -3.16 eV
HOMO= -5.97 eV++++++++++
++++ ++++ HOMO= -14.48 eV++++ ++++
++++++++++ ++++++++++
7 + + + + 7 + + + +
++++++++++ ++++++++++
++++ ++++ ++++ ++++
-39.66 eV++++++++++ -39.61 eV++++++++++
spin eig occ ---------------------------- alpha -39.66 1.00 alpha -38.40 1.00 alpha -38.40 1.00 alpha -34.39 1.00 alpha -19.93 1.00 alpha -19.93 1.00 alpha -19.87 1.00 alpha -19.86 1.00 alpha -19.86 1.00 alpha -19.85 1.00 alpha -19.85 1.00 alpha -14.91 1.00 alpha -14.51 1.00 alpha -14.51 1.00 alpha -5.97 1.00 alpha -0.33 0.00 alpha -0.31 0.00 alpha -0.11 0.00 alpha -0.11 0.00 alpha 0.14 0.00 alpha 0.78 0.00 alpha 0.84 0.00 alpha 0.84 0.00 alpha 1.84 0.00 alpha 3.24 0.00 alpha 3.24 0.00 alpha 4.98 0.00 alpha 6.67 0.00 alpha 6.98 0.00 alpha 6.98 0.00 alpha 7.15 0.00 alpha 7.19 0.00 alpha 8.11 0.00 alpha 8.85 0.00 alpha 9.10 0.00 alpha 9.10 0.00 alpha 13.92 0.00 alpha 15.76 0.00 alpha 15.76 0.00 alpha 17.46 0.00 alpha 21.44 0.00 alpha 26.96 0.00 alpha 26.98 0.00 alpha 27.53 0.00 alpha 27.53 0.00 alpha 27.55 0.00 alpha 28.05 0.00 alpha 28.06 0.00 alpha 28.49 0.00 alpha 28.49 0.00 alpha 29.13 0.00 alpha 29.13 0.00 alpha 36.13 0.00 alpha 39.04 0.00 alpha 39.04 0.00 alpha 39.84 0.00 alpha 41.54 0.00 alpha 43.38 0.00 alpha 43.38 0.00 alpha 44.99 0.00 alpha 51.10 0.00 alpha 55.07 0.00 alpha 55.07 0.00 alpha 57.49 0.00 alpha 57.49 0.00 alpha 67.36 0.00 beta -39.61 1.00 beta -38.36 1.00 beta -38.36 1.00 beta -34.34 1.00 beta -19.91 1.00 beta -19.91 1.00 beta -19.82 1.00 beta -19.82 1.00 beta -19.80 1.00 beta -19.79 1.00 beta -19.79 1.00 beta -14.88 1.00 beta -14.48 1.00 beta -14.48 1.00 beta -3.16 0.00 beta -0.83 0.00 beta -0.80 0.00 beta 0.34 0.00 beta 0.34 0.00 beta 0.59 0.00 beta 0.87 0.00 beta 0.87 0.00 beta 1.48 0.00 beta 4.42 0.00 beta 4.60 0.00 beta 4.60 0.00 beta 5.51 0.00 beta 6.79 0.00 beta 7.26 0.00 beta 7.26 0.00 beta 8.57 0.00 beta 8.61 0.00 beta 9.61 0.00 beta 9.65 0.00 beta 9.65 0.00 beta 10.59 0.00 beta 13.34 0.00 beta 16.62 0.00 beta 16.62 0.00 beta 17.70 0.00 beta 21.06 0.00 beta 25.64 0.00 beta 25.66 0.00 beta 26.86 0.00 beta 26.95 0.00 beta 26.95 0.00 beta 27.93 0.00 beta 27.93 0.00 beta 28.02 0.00 beta 28.03 0.00 beta 29.00 0.00 beta 29.00 0.00 beta 35.99 0.00 beta 38.89 0.00 beta 38.89 0.00 beta 39.55 0.00 beta 40.43 0.00 beta 40.93 0.00 beta 40.93 0.00 beta 43.91 0.00 beta 49.58 0.00 beta 55.08 0.00 beta 55.08 0.00 beta 57.51 0.00 beta 57.51 0.00 beta 67.19 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 = 0.993 kcal/mol ( 0.001583) vibrational contribution to enthalpy correction = 1.065 kcal/mol ( 0.001697) vibrational contribution to Entropy = 0.312 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 = 0.001697 kcal/mol ( 1.065 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001697 kcal/mol ( 1.065 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.312 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.312 cal/mol-k)
- original gas Energy = -1336.188547 (-838470.965 kcal/mol)
- original gas Enthalpy = -1336.183547 (-838467.828 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1336.183547 (-838467.828 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -1336.183547 (-838467.828 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000091 ( 57.075 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000091 ( 57.075 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000091 ( 57.075 cal/mol-k,delta= 0.000)
- original gas Free Energy = -1336.210665 (-838484.845 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1336.210665 (-838484.845 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -1336.210665 (-838484.845 kcal/mol, delta= -0.000)
- original sol Free Energy = -1336.356894 (-838576.605 kcal/mol)
- unadjusted DOS sol Free Energy = -1336.356894 (-838576.605 kcal/mol)
- model DOS sol Free Energy = -1336.356894 (-838576.605 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001699 kcal/mol ( 1.066 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001699 kcal/mol ( 1.066 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.318 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.318 cal/mol-k)
- original gas Energy = -1336.188547 (-838470.965 kcal/mol)
- original gas Enthalpy = -1336.183547 (-838467.828 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1336.183545 (-838467.827 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -1336.183545 (-838467.827 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000091 ( 57.075 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000091 ( 57.081 cal/mol-k,delta= 0.006)
- model DOS gas Entropy = 0.000091 ( 57.081 cal/mol-k,delta= 0.006)
- original gas Free Energy = -1336.210665 (-838484.845 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1336.210666 (-838484.845 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -1336.210666 (-838484.845 kcal/mol, delta= -0.001)
- original sol Free Energy = -1336.356894 (-838576.605 kcal/mol)
- unadjusted DOS sol Free Energy = -1336.356895 (-838576.605 kcal/mol)
- model DOS sol Free Energy = -1336.356895 (-838576.605 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001704 kcal/mol ( 1.069 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001704 kcal/mol ( 1.069 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.335 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.335 cal/mol-k)
- original gas Energy = -1336.188547 (-838470.965 kcal/mol)
- original gas Enthalpy = -1336.183547 (-838467.828 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1336.183540 (-838467.824 kcal/mol, delta= 0.004)
- model DOS gas Enthalpy = -1336.183540 (-838467.824 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000091 ( 57.075 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000091 ( 57.098 cal/mol-k,delta= 0.023)
- model DOS gas Entropy = 0.000091 ( 57.098 cal/mol-k,delta= 0.023)
- original gas Free Energy = -1336.210665 (-838484.845 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1336.210669 (-838484.847 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -1336.210669 (-838484.847 kcal/mol, delta= -0.003)
- original sol Free Energy = -1336.356894 (-838576.605 kcal/mol)
- unadjusted DOS sol Free Energy = -1336.356898 (-838576.607 kcal/mol)
- model DOS sol Free Energy = -1336.356898 (-838576.607 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
6 695.030 0.000
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = VIIMDRCZOLJUPI-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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