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 = [Mn]Br theory{dft} xc{m06-2x} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} mult{6} are: 72766
Use id=% instead of esmiles to print other entries.
mformula = Br1Mn1
iupac = [Mn]Br sextet 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)
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 72766
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-489007-2022-5-4-21:54:36 (download)
homo-beta.cube-489007-2022-5-4-21:54:36 (download)
lumo-alpha.cube-489007-2022-5-4-21:54:36 (download)
lumo-beta.cube-489007-2022-5-4-21:54:36 (download)
mo_orbital_tifany-163062.out00-277710-2022-7-18-13:41:29 (download)
image_resset: api/image_reset/72766
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 10156.200000 seconds (0 days 2 hours 49 minutes 16 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 72766
iupac = [Mn]Br sextet radical cation
mformula = Br1Mn1
inchi = InChI=1S/BrH.Mn/h1H;/q;+1/p-1
inchikey = OIRBLBMLAKTQDB-UHFFFAOYSA-M
esmiles = [Mn]Br theory{dft} xc{m06-2x} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} mult{6}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = unknown
charge,mult = 1 6
energy = -3725.006963 Hartrees
enthalpy correct.= 0.004464 Hartrees
entropy = 58.916 cal/mol-K
solvation energy = -83.760 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.730 kcal/mol
Honig cavity dispersion = 4.351 kcal/mol
ASA solvent accesible surface area = 174.032 Angstrom2
ASA solvent accesible volume = 185.301 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 Mn1 Br2 2.28522
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 72766
iupac = [Mn]Br sextet radical cation
mformula = Br1Mn1
InChI = InChI=1S/BrH.Mn/h1H;/q;+1/p-1
smiles = [Mn]Br
esmiles = [Mn]Br theory{dft} xc{m06-2x} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} mult{6}
theory = dft
xc = m06-2x
basis = unknown
charge = 1
mult = 6
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---------- 67.25 eV --- -- --- 67.14 eV
-- -- -- -
---- ----
--- -- --- ---- ----
- - - - -- --- -- ---
---- ---- - - - - --
9 - - - - 6 - - - -
-- -- -- - 7 - - - -
---------- ----------
---------- ----------
---------- ----------
- - - - -- ---- ----
---------- --- -- ---
----------
--- -- --- --- -- ---
--- -- --- ---- ----
---- ---- ----------
--- -- --- -- -- -- -
- - - - -- --- -- ---
-- -- -- - --- -- ---
- - - - -- - - - - --
-- -- -- -
--- -- --- --- -- ---
---------- ----------
-- -- -- - --- -- ---
- - - - -- -- -- -- -
- - - - -- 7 - - - -
-- -- -- - -- -- -- -
7 - - - - 9 - - - -
9 - - - - - - - - --
7 - - - -
----------LUMO= -2.33 eV
----------LUMO= -4.44 eV
HOMO= -10.11 eV+++ ++ +++ HOMO= -10.26 eV++++ ++++
++++++++++
+ + + + ++
-23.44 eV++++++++++ -23.27 eV++++++++++
spin eig occ ---------------------------- alpha -66.63 1.00 alpha -66.63 1.00 alpha -66.62 1.00 alpha -23.44 1.00 alpha -15.56 1.00 alpha -15.56 1.00 alpha -15.56 1.00 alpha -15.49 1.00 alpha -15.49 1.00 alpha -11.04 1.00 alpha -10.11 1.00 alpha -10.11 1.00 alpha -2.33 0.00 alpha -0.01 0.00 alpha -0.01 0.00 alpha -0.00 0.00 alpha 0.40 0.00 alpha 0.90 0.00 alpha 0.90 0.00 alpha 1.18 0.00 alpha 1.51 0.00 alpha 1.52 0.00 alpha 1.75 0.00 alpha 1.79 0.00 alpha 1.79 0.00 alpha 2.00 0.00 alpha 2.44 0.00 alpha 2.44 0.00 alpha 2.75 0.00 alpha 4.05 0.00 alpha 4.05 0.00 alpha 4.44 0.00 alpha 4.91 0.00 alpha 5.39 0.00 alpha 5.41 0.00 alpha 5.66 0.00 alpha 6.78 0.00 alpha 6.78 0.00 alpha 7.38 0.00 alpha 7.43 0.00 alpha 8.05 0.00 alpha 8.41 0.00 alpha 8.41 0.00 alpha 9.46 0.00 alpha 10.47 0.00 alpha 10.47 0.00 alpha 10.75 0.00 alpha 11.95 0.00 alpha 13.68 0.00 alpha 13.68 0.00 alpha 14.27 0.00 alpha 17.01 0.00 alpha 17.03 0.00 alpha 17.07 0.00 alpha 17.07 0.00 alpha 17.71 0.00 alpha 18.34 0.00 alpha 18.34 0.00 alpha 18.54 0.00 alpha 18.57 0.00 alpha 20.89 0.00 alpha 21.16 0.00 alpha 21.19 0.00 alpha 21.86 0.00 alpha 21.86 0.00 alpha 22.35 0.00 alpha 22.35 0.00 alpha 22.81 0.00 alpha 24.34 0.00 alpha 24.34 0.00 alpha 25.71 0.00 alpha 26.63 0.00 alpha 26.65 0.00 alpha 27.48 0.00 alpha 27.48 0.00 alpha 29.00 0.00 alpha 31.24 0.00 alpha 33.27 0.00 alpha 34.16 0.00 alpha 34.16 0.00 alpha 34.51 0.00 alpha 34.51 0.00 alpha 37.37 0.00 alpha 43.18 0.00 alpha 52.58 0.00 alpha 53.78 0.00 alpha 53.78 0.00 alpha 54.60 0.00 alpha 54.60 0.00 alpha 55.31 0.00 alpha 55.31 0.00 alpha 55.51 0.00 alpha 56.03 0.00 alpha 56.04 0.00 alpha 56.30 0.00 alpha 56.32 0.00 alpha 56.72 0.00 alpha 56.72 0.00 alpha 57.85 0.00 alpha 57.85 0.00 alpha 58.97 0.00 alpha 59.04 0.00 alpha 59.04 0.00 alpha 59.08 0.00 alpha 59.09 0.00 alpha 61.16 0.00 alpha 62.22 0.00 alpha 62.22 0.00 alpha 64.36 0.00 alpha 64.36 0.00 alpha 67.25 0.00 beta -58.97 1.00 beta -58.97 1.00 beta -58.91 1.00 beta -23.27 1.00 beta -11.51 1.00 beta -10.26 1.00 beta -10.26 1.00 beta -4.44 0.00 beta -2.03 0.00 beta -2.03 0.00 beta -2.00 0.00 beta -1.98 0.00 beta -1.55 0.00 beta -0.46 0.00 beta -0.46 0.00 beta 0.01 0.00 beta 0.51 0.00 beta 0.63 0.00 beta 0.63 0.00 beta 1.32 0.00 beta 1.72 0.00 beta 1.77 0.00 beta 1.79 0.00 beta 1.85 0.00 beta 1.85 0.00 beta 2.32 0.00 beta 2.67 0.00 beta 2.67 0.00 beta 2.99 0.00 beta 3.85 0.00 beta 3.85 0.00 beta 4.54 0.00 beta 5.02 0.00 beta 5.47 0.00 beta 5.52 0.00 beta 5.53 0.00 beta 6.93 0.00 beta 6.98 0.00 beta 7.08 0.00 beta 7.08 0.00 beta 8.21 0.00 beta 8.21 0.00 beta 8.33 0.00 beta 8.91 0.00 beta 10.27 0.00 beta 10.27 0.00 beta 10.73 0.00 beta 11.90 0.00 beta 13.21 0.00 beta 13.21 0.00 beta 14.27 0.00 beta 14.70 0.00 beta 14.70 0.00 beta 15.88 0.00 beta 15.91 0.00 beta 16.97 0.00 beta 16.97 0.00 beta 17.35 0.00 beta 17.73 0.00 beta 17.74 0.00 beta 19.75 0.00 beta 19.76 0.00 beta 19.78 0.00 beta 20.36 0.00 beta 20.36 0.00 beta 21.27 0.00 beta 21.92 0.00 beta 21.92 0.00 beta 23.14 0.00 beta 23.14 0.00 beta 25.32 0.00 beta 25.72 0.00 beta 25.74 0.00 beta 27.47 0.00 beta 27.47 0.00 beta 28.64 0.00 beta 30.63 0.00 beta 32.31 0.00 beta 32.31 0.00 beta 32.67 0.00 beta 33.23 0.00 beta 33.23 0.00 beta 36.94 0.00 beta 42.32 0.00 beta 51.81 0.00 beta 53.65 0.00 beta 53.80 0.00 beta 53.80 0.00 beta 54.17 0.00 beta 54.19 0.00 beta 54.84 0.00 beta 54.85 0.00 beta 55.36 0.00 beta 55.36 0.00 beta 56.24 0.00 beta 56.25 0.00 beta 56.46 0.00 beta 56.46 0.00 beta 57.48 0.00 beta 57.48 0.00 beta 58.60 0.00 beta 58.60 0.00 beta 58.63 0.00 beta 59.35 0.00 beta 59.36 0.00 beta 60.33 0.00 beta 62.41 0.00 beta 62.41 0.00 beta 64.52 0.00 beta 64.52 0.00 beta 65.31 0.00 beta 65.31 0.00 beta 66.98 0.00 beta 66.98 0.00 beta 67.14 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 1.00 1.00 0.00 100.00 1.00 1.00 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 = 0.504 kcal/mol ( 0.000803) vibrational contribution to enthalpy correction = 0.729 kcal/mol ( 0.001161) vibrational contribution to Entropy = 1.154 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 = 0.001161 kcal/mol ( 0.729 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.155 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -3725.006963 (-2337477.141 kcal/mol)
- original gas Enthalpy = -3725.002499 (-2337474.340 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -3725.002499 (-2337474.340 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -3725.003660 (-2337475.069 kcal/mol, delta= -0.729)
- original gas Entropy = 0.000094 ( 58.916 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000094 ( 58.917 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000092 ( 57.762 cal/mol-k,delta= -1.154)
- original gas Free Energy = -3725.030492 (-2337491.906 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -3725.030492 (-2337491.906 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -3725.031105 (-2337492.291 kcal/mol, delta= -0.385)
- original sol Free Energy = -3725.163972 (-2337575.666 kcal/mol)
- unadjusted DOS sol Free Energy = -3725.163972 (-2337575.666 kcal/mol)
- model DOS sol Free Energy = -3725.164585 (-2337576.050 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001165 kcal/mol ( 0.731 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.177 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -3725.006963 (-2337477.141 kcal/mol)
- original gas Enthalpy = -3725.002499 (-2337474.340 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -3725.002495 (-2337474.338 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -3725.003660 (-2337475.069 kcal/mol, delta= -0.729)
- original gas Entropy = 0.000094 ( 58.916 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000094 ( 58.940 cal/mol-k,delta= 0.024)
- model DOS gas Entropy = 0.000092 ( 57.762 cal/mol-k,delta= -1.154)
- original gas Free Energy = -3725.030492 (-2337491.906 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -3725.030500 (-2337491.911 kcal/mol, delta= -0.005)
- model DOS gas Free Energy = -3725.031105 (-2337492.291 kcal/mol, delta= -0.385)
- original sol Free Energy = -3725.163972 (-2337575.666 kcal/mol)
- unadjusted DOS sol Free Energy = -3725.163979 (-2337575.671 kcal/mol)
- model DOS sol Free Energy = -3725.164585 (-2337576.050 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001175 kcal/mol ( 0.737 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.260 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -3725.006963 (-2337477.141 kcal/mol)
- original gas Enthalpy = -3725.002499 (-2337474.340 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -3725.002485 (-2337474.332 kcal/mol, delta= 0.009)
- model DOS gas Enthalpy = -3725.003660 (-2337475.069 kcal/mol, delta= -0.729)
- original gas Entropy = 0.000094 ( 58.916 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000094 ( 59.022 cal/mol-k,delta= 0.106)
- model DOS gas Entropy = 0.000092 ( 57.762 cal/mol-k,delta= -1.154)
- original gas Free Energy = -3725.030492 (-2337491.906 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -3725.030528 (-2337491.929 kcal/mol, delta= -0.023)
- model DOS gas Free Energy = -3725.031105 (-2337492.291 kcal/mol, delta= -0.385)
- original sol Free Energy = -3725.163972 (-2337575.666 kcal/mol)
- unadjusted DOS sol Free Energy = -3725.164008 (-2337575.689 kcal/mol)
- model DOS sol Free Energy = -3725.164585 (-2337576.050 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 17.062
2 0.000 17.062
3 0.000 0.377
4 0.000 0.377
5 0.000 4.682
6 352.690 20.440
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OIRBLBMLAKTQDB-UHFFFAOYSA-M
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
All requests to Arrows were successful.
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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