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 = Br[Cd] theory{dft} xc{pbe} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{3} are: 73253
Use id=% instead of esmiles to print other entries.
mformula = Br1Cd1
iupac = Br[Cd] triplet radical cation
PubChem =
PubChem LCSS =
Search Links to Other Online Resources (may not be available):
- Google Structure Search
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 73253
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-155887-2022-5-7-9:11:44 (download)
homo-beta.cube-155887-2022-5-7-9:11:44 (download)
lumo-alpha.cube-155887-2022-5-7-9:11:44 (download)
lumo-beta.cube-155887-2022-5-7-9:11:44 (download)
mo_orbital_tifany-162958.out00-460294-2022-7-25-7:47:8 (download)
image_resset: api/image_reset/73253
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 434.300000 seconds (0 days 0 hours 7 minutes 14 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 73253
iupac = Br[Cd] triplet radical cation
mformula = Br1Cd1
inchi = InChI=1S/BrH.Cd/h1H;/q;+1/p-1
inchikey = SJKPRTXQBYYBGT-UHFFFAOYSA-M
esmiles = Br[Cd] theory{dft} xc{pbe} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{3}
calculation_type = ovc
theory = dft
xc = pbe
basis = unknown
charge,mult = 1 3
energy = -2741.255242 Hartrees
enthalpy correct.= 0.004271 Hartrees
entropy = 63.688 cal/mol-K
solvation energy = -63.470 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
----------- ----- ----- ----- ----- ----- ----------
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 73253
iupac = Br[Cd] triplet radical cation
mformula = Br1Cd1
InChI = InChI=1S/BrH.Cd/h1H;/q;+1/p-1
smiles = Br[Cd]
esmiles = Br[Cd] theory{dft} xc{pbe} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{3}
theory = dft
xc = pbe
basis = unknown
charge = 1
mult = 3
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---- ---- 63.85 eV ---- ---- 64.30 eV
---- ----
--- -- --- ---- ----
---- ---- ----------
----------
---- ---- ----------
---- ----
---- ---- - - - - --
7 - - - - -- -- -- -
---- ---- ---- ----
--- -- --- ----------
----------
----------
---------- ----------
---------- ----------
--- -- --- --- -- ---
--- -- --- --- -- ---
-- -- -- - - - - - --
----------
- - - - --
7 - - - - ---- ----
---- ----
--- -- --- ----------
----------
-- -- -- - -- -- -- -
--- -- --- -- -- -- -
- - - - -- --- -- ---
--- -- --- -- -- -- -
---- ---- --- -- ---
---- ----LUMO= -1.62 eV
----------
HOMO= -6.45 eV++++++++++
++++ ++++ HOMO= -8.36 eV*** ** ***LUMO= -8.02 eV
++++++++++
+ + + + ++ + + + + ++
-20.00 eV++++++++++
-21.05 eV++++++++++
spin eig occ ---------------------------- alpha -21.05 1.00 alpha -13.75 1.00 alpha -13.70 1.00 alpha -13.68 1.00 alpha -13.67 1.00 alpha -13.67 1.00 alpha -9.99 1.00 alpha -9.65 1.00 alpha -8.78 1.00 alpha -6.45 1.00 alpha -1.62 0.00 alpha -1.59 0.00 alpha -0.99 0.00 alpha 0.39 0.00 alpha 1.17 0.00 alpha 1.19 0.00 alpha 1.20 0.00 alpha 3.14 0.00 alpha 3.16 0.00 alpha 3.42 0.00 alpha 3.46 0.00 alpha 3.74 0.00 alpha 4.22 0.00 alpha 5.19 0.00 alpha 5.24 0.00 alpha 6.06 0.00 alpha 6.58 0.00 alpha 7.29 0.00 alpha 7.45 0.00 alpha 9.71 0.00 alpha 11.12 0.00 alpha 11.14 0.00 alpha 12.92 0.00 alpha 13.07 0.00 alpha 13.76 0.00 alpha 13.82 0.00 alpha 14.08 0.00 alpha 14.34 0.00 alpha 14.59 0.00 alpha 17.49 0.00 alpha 18.73 0.00 alpha 18.74 0.00 alpha 18.97 0.00 alpha 18.98 0.00 alpha 21.66 0.00 alpha 22.04 0.00 alpha 22.44 0.00 alpha 23.49 0.00 alpha 23.95 0.00 alpha 24.31 0.00 alpha 25.40 0.00 alpha 28.75 0.00 alpha 40.35 0.00 alpha 46.47 0.00 alpha 47.34 0.00 alpha 47.44 0.00 alpha 49.13 0.00 alpha 49.18 0.00 alpha 49.57 0.00 alpha 50.23 0.00 alpha 50.38 0.00 alpha 50.40 0.00 alpha 50.58 0.00 alpha 50.63 0.00 alpha 51.05 0.00 alpha 52.00 0.00 alpha 52.77 0.00 alpha 55.24 0.00 alpha 56.39 0.00 alpha 59.06 0.00 alpha 59.64 0.00 alpha 61.00 0.00 alpha 61.63 0.00 alpha 61.64 0.00 alpha 63.81 0.00 alpha 63.85 0.00 beta -20.00 1.00 beta -13.53 1.00 beta -13.48 1.00 beta -13.47 1.00 beta -13.46 1.00 beta -13.46 1.00 beta -9.08 1.00 beta -8.36 1.00 beta -8.02 0.00 beta -5.63 0.00 beta -0.91 0.00 beta -0.88 0.00 beta -0.35 0.00 beta 0.82 0.00 beta 1.32 0.00 beta 1.46 0.00 beta 1.56 0.00 beta 3.73 0.00 beta 3.82 0.00 beta 4.03 0.00 beta 4.22 0.00 beta 4.25 0.00 beta 4.79 0.00 beta 5.92 0.00 beta 5.98 0.00 beta 6.48 0.00 beta 6.96 0.00 beta 7.64 0.00 beta 7.90 0.00 beta 10.15 0.00 beta 11.84 0.00 beta 11.87 0.00 beta 13.64 0.00 beta 13.73 0.00 beta 14.70 0.00 beta 14.74 0.00 beta 14.83 0.00 beta 14.95 0.00 beta 15.06 0.00 beta 18.18 0.00 beta 19.58 0.00 beta 19.60 0.00 beta 19.62 0.00 beta 19.65 0.00 beta 22.35 0.00 beta 22.54 0.00 beta 22.95 0.00 beta 24.16 0.00 beta 24.47 0.00 beta 24.78 0.00 beta 25.98 0.00 beta 29.41 0.00 beta 40.80 0.00 beta 46.97 0.00 beta 47.93 0.00 beta 47.94 0.00 beta 50.16 0.00 beta 50.25 0.00 beta 50.55 0.00 beta 50.63 0.00 beta 51.54 0.00 beta 51.61 0.00 beta 51.70 0.00 beta 51.79 0.00 beta 51.81 0.00 beta 53.07 0.00 beta 53.27 0.00 beta 55.92 0.00 beta 56.93 0.00 beta 59.87 0.00 beta 60.10 0.00 beta 61.44 0.00 beta 62.10 0.00 beta 62.11 0.00 beta 64.29 0.00 beta 64.30 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 6 Total number of negative frequencies = 0 Number of lowest frequencies = 1 (frequency threshold = 500 ) Exact dos norm = 0.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 1.00 1.00 0.00 50.00 0.99 0.99 0.00 100.00 0.88 0.88 0.00 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 = 0.165 kcal/mol ( 0.000264) vibrational contribution to enthalpy correction = 0.608 kcal/mol ( 0.000968) vibrational contribution to Entropy = 3.168 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 = 0.000968 kcal/mol ( 0.608 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.176 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -2741.255242 (-1720163.622 kcal/mol)
- original gas Enthalpy = -2741.250971 (-1720160.941 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -2741.250971 (-1720160.941 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -2741.251940 (-1720161.549 kcal/mol, delta= -0.608)
- original gas Entropy = 0.000101 ( 63.688 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000102 ( 63.696 cal/mol-k,delta= 0.008)
- model DOS gas Entropy = 0.000096 ( 60.520 cal/mol-k,delta= -3.168)
- original gas Free Energy = -2741.281232 (-1720179.930 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -2741.281235 (-1720179.932 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -2741.280695 (-1720179.593 kcal/mol, delta= 0.337)
- original sol Free Energy = -2741.382378 (-1720243.400 kcal/mol)
- unadjusted DOS sol Free Energy = -2741.382381 (-1720243.402 kcal/mol)
- model DOS sol Free Energy = -2741.381840 (-1720243.063 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.000965 kcal/mol ( 0.606 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.404 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -2741.255242 (-1720163.622 kcal/mol)
- original gas Enthalpy = -2741.250971 (-1720160.941 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -2741.250975 (-1720160.943 kcal/mol, delta= -0.002)
- model DOS gas Enthalpy = -2741.251940 (-1720161.549 kcal/mol, delta= -0.608)
- original gas Entropy = 0.000101 ( 63.688 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000102 ( 63.924 cal/mol-k,delta= 0.236)
- model DOS gas Entropy = 0.000096 ( 60.520 cal/mol-k,delta= -3.168)
- original gas Free Energy = -2741.281232 (-1720179.930 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -2741.281347 (-1720180.002 kcal/mol, delta= -0.072)
- model DOS gas Free Energy = -2741.280695 (-1720179.593 kcal/mol, delta= 0.337)
- original sol Free Energy = -2741.382378 (-1720243.400 kcal/mol)
- unadjusted DOS sol Free Energy = -2741.382493 (-1720243.472 kcal/mol)
- model DOS sol Free Energy = -2741.381840 (-1720243.063 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.000877 kcal/mol ( 0.550 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.143 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -2741.255242 (-1720163.622 kcal/mol)
- original gas Enthalpy = -2741.250971 (-1720160.941 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -2741.251063 (-1720160.999 kcal/mol, delta= -0.057)
- model DOS gas Enthalpy = -2741.251940 (-1720161.549 kcal/mol, delta= -0.608)
- original gas Entropy = 0.000101 ( 63.688 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000101 ( 63.663 cal/mol-k,delta= -0.025)
- model DOS gas Entropy = 0.000096 ( 60.520 cal/mol-k,delta= -3.168)
- original gas Free Energy = -2741.281232 (-1720179.930 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -2741.281311 (-1720179.980 kcal/mol, delta= -0.050)
- model DOS gas Free Energy = -2741.280695 (-1720179.593 kcal/mol, delta= 0.337)
- original sol Free Energy = -2741.382378 (-1720243.400 kcal/mol)
- unadjusted DOS sol Free Energy = -2741.382457 (-1720243.450 kcal/mol)
- model DOS sol Free Energy = -2741.381840 (-1720243.063 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 11.731
2 0.000 11.956
3 0.000 3.206
4 0.000 3.068
5 0.000 14.253
6 115.780 15.785
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = SJKPRTXQBYYBGT-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
...
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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:
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