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 = Cl[Sc] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} mult{2} are: 75129
Use id=% instead of esmiles to print other entries.
mformula = Cl1Sc1
iupac = Cl[Sc] 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
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 75129
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-262367-2022-5-16-19:34:40 (download)
homo-beta.cube-262367-2022-5-16-19:34:40 (download)
lumo-alpha.cube-262367-2022-5-16-19:34:40 (download)
lumo-beta.cube-262367-2022-5-16-19:34:40 (download)
mo_orbital_tifany-162755.out00-417551-2022-7-18-9:0:22 (download)
image_resset: api/image_reset/75129
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 2203.700000 seconds (0 days 0 hours 36 minutes 43 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 75129
iupac = Cl[Sc] doublet radical cation
mformula = Cl1Sc1
inchi = InChI=1S/ClH.Sc/h1H;/q;+1/p-1
inchikey = TXKISLDZNJFQBN-UHFFFAOYSA-M
esmiles = Cl[Sc] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} mult{2}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 1 2
energy = -1220.745443 Hartrees
enthalpy correct.= 0.004635 Hartrees
entropy = 55.822 cal/mol-K
solvation energy = -90.090 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 Sc1 Cl2 2.23270
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 75129
iupac = Cl[Sc] doublet radical cation
mformula = Cl1Sc1
InChI = InChI=1S/ClH.Sc/h1H;/q;+1/p-1
smiles = Cl[Sc]
esmiles = Cl[Sc] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} mult{2}
theory = dft
xc = b3lyp
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
---- ---- 66.73 eV ---- ---- 66.72 eV
---- ---- ---- ----
---------- ----------
-- -- -- - 7 - - - -
--- -- ---
---- ----
--- -- --- - - - - --
6 - - - - ---- ----
---------- ----------
---------- ----------
-- -- -- - -- -- -- -
--- -- --- --- -- ---
---------- ----------
---------- ----------
---- ---- ---- ----
---------- ----------
---------- ----------
--- -- --- --- -- ---
7 - - - - 7 - - - -
- - - - -- 7 - - - -
9 - - - - 7 - - - -
6 - - - - 6 - - - -
- - - - -- - - - - --
6 - - - - 6 - - - -
13 - - - - 14 - - - -
12 - - - - 11 - - - -
- - - - -- 7 - - - -
-- -- -- -LUMO= -2.56 eV --- -- ---LUMO= -2.16 eV
HOMO= -5.25 eV++++++++++
++++ ++++ HOMO= -9.26 eV++++ ++++
++++++++++ ++++++++++
++++++++++ ++++++++++
++++ ++++
-36.13 eV+++ ++ +++ -35.92 eV++++++++++
spin eig occ ---------------------------- alpha -57.91 1.00 alpha -36.13 1.00 alpha -36.02 1.00 alpha -36.02 1.00 alpha -21.81 1.00 alpha -10.00 1.00 alpha -9.25 1.00 alpha -9.25 1.00 alpha -5.25 1.00 alpha -2.56 0.00 alpha -1.88 0.00 alpha -1.88 0.00 alpha -1.51 0.00 alpha -1.11 0.00 alpha 0.02 0.00 alpha 0.06 0.00 alpha 0.06 0.00 alpha 0.30 0.00 alpha 0.72 0.00 alpha 0.72 0.00 alpha 0.77 0.00 alpha 0.79 0.00 alpha 0.83 0.00 alpha 0.84 0.00 alpha 0.84 0.00 alpha 1.12 0.00 alpha 1.72 0.00 alpha 2.34 0.00 alpha 2.34 0.00 alpha 2.63 0.00 alpha 2.86 0.00 alpha 2.87 0.00 alpha 3.02 0.00 alpha 3.02 0.00 alpha 3.15 0.00 alpha 3.50 0.00 alpha 3.55 0.00 alpha 3.59 0.00 alpha 3.59 0.00 alpha 3.74 0.00 alpha 3.98 0.00 alpha 3.98 0.00 alpha 4.47 0.00 alpha 4.87 0.00 alpha 4.87 0.00 alpha 5.00 0.00 alpha 5.83 0.00 alpha 5.83 0.00 alpha 6.79 0.00 alpha 7.22 0.00 alpha 7.72 0.00 alpha 7.82 0.00 alpha 7.88 0.00 alpha 7.88 0.00 alpha 9.12 0.00 alpha 9.49 0.00 alpha 9.82 0.00 alpha 10.97 0.00 alpha 10.97 0.00 alpha 10.99 0.00 alpha 11.76 0.00 alpha 11.76 0.00 alpha 12.05 0.00 alpha 12.29 0.00 alpha 12.62 0.00 alpha 12.62 0.00 alpha 13.00 0.00 alpha 13.18 0.00 alpha 13.18 0.00 alpha 13.47 0.00 alpha 13.49 0.00 alpha 13.98 0.00 alpha 14.74 0.00 alpha 14.74 0.00 alpha 15.33 0.00 alpha 15.67 0.00 alpha 15.67 0.00 alpha 16.38 0.00 alpha 17.13 0.00 alpha 17.30 0.00 alpha 17.30 0.00 alpha 17.97 0.00 alpha 18.09 0.00 alpha 18.18 0.00 alpha 20.52 0.00 alpha 22.74 0.00 alpha 24.48 0.00 alpha 24.48 0.00 alpha 27.57 0.00 alpha 28.46 0.00 alpha 30.57 0.00 alpha 30.57 0.00 alpha 31.51 0.00 alpha 38.41 0.00 alpha 38.57 0.00 alpha 38.57 0.00 alpha 39.40 0.00 alpha 40.94 0.00 alpha 43.48 0.00 alpha 48.08 0.00 alpha 48.57 0.00 alpha 48.59 0.00 alpha 48.65 0.00 alpha 48.65 0.00 alpha 48.72 0.00 alpha 50.61 0.00 alpha 50.93 0.00 alpha 50.93 0.00 alpha 54.59 0.00 alpha 54.75 0.00 alpha 54.75 0.00 alpha 55.33 0.00 alpha 56.00 0.00 alpha 56.45 0.00 alpha 56.45 0.00 alpha 59.40 0.00 alpha 64.09 0.00 alpha 64.09 0.00 alpha 66.72 0.00 alpha 66.73 0.00 beta -57.04 1.00 beta -35.92 1.00 beta -34.71 1.00 beta -34.71 1.00 beta -21.82 1.00 beta -9.98 1.00 beta -9.26 1.00 beta -9.26 1.00 beta -2.16 0.00 beta -1.51 0.00 beta -1.51 0.00 beta -1.35 0.00 beta -0.95 0.00 beta -0.86 0.00 beta 0.02 0.00 beta 0.13 0.00 beta 0.13 0.00 beta 0.32 0.00 beta 0.75 0.00 beta 0.75 0.00 beta 0.80 0.00 beta 0.82 0.00 beta 0.83 0.00 beta 0.90 0.00 beta 0.90 0.00 beta 1.13 0.00 beta 1.77 0.00 beta 2.41 0.00 beta 2.41 0.00 beta 2.82 0.00 beta 2.83 0.00 beta 2.89 0.00 beta 3.07 0.00 beta 3.07 0.00 beta 3.17 0.00 beta 3.57 0.00 beta 3.63 0.00 beta 3.63 0.00 beta 3.70 0.00 beta 3.79 0.00 beta 4.04 0.00 beta 4.04 0.00 beta 4.62 0.00 beta 4.89 0.00 beta 4.89 0.00 beta 4.99 0.00 beta 5.95 0.00 beta 5.95 0.00 beta 6.85 0.00 beta 7.67 0.00 beta 7.70 0.00 beta 7.82 0.00 beta 7.91 0.00 beta 7.91 0.00 beta 9.21 0.00 beta 9.69 0.00 beta 9.79 0.00 beta 10.99 0.00 beta 10.99 0.00 beta 11.05 0.00 beta 11.81 0.00 beta 11.81 0.00 beta 12.24 0.00 beta 12.29 0.00 beta 12.66 0.00 beta 12.66 0.00 beta 13.01 0.00 beta 13.41 0.00 beta 13.41 0.00 beta 13.51 0.00 beta 13.77 0.00 beta 13.82 0.00 beta 15.10 0.00 beta 15.10 0.00 beta 15.39 0.00 beta 15.68 0.00 beta 15.68 0.00 beta 17.10 0.00 beta 17.20 0.00 beta 17.37 0.00 beta 17.37 0.00 beta 18.12 0.00 beta 18.13 0.00 beta 18.13 0.00 beta 20.58 0.00 beta 22.90 0.00 beta 24.54 0.00 beta 24.54 0.00 beta 27.60 0.00 beta 28.52 0.00 beta 30.94 0.00 beta 30.94 0.00 beta 31.59 0.00 beta 38.76 0.00 beta 38.76 0.00 beta 39.44 0.00 beta 39.68 0.00 beta 41.07 0.00 beta 43.83 0.00 beta 48.50 0.00 beta 48.69 0.00 beta 49.06 0.00 beta 49.06 0.00 beta 49.31 0.00 beta 49.39 0.00 beta 50.66 0.00 beta 51.17 0.00 beta 51.17 0.00 beta 55.38 0.00 beta 55.74 0.00 beta 55.97 0.00 beta 55.97 0.00 beta 56.19 0.00 beta 56.84 0.00 beta 56.84 0.00 beta 59.67 0.00 beta 64.09 0.00 beta 64.09 0.00 beta 66.71 0.00 beta 66.72 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 = 0.685 kcal/mol ( 0.001092) vibrational contribution to enthalpy correction = 0.835 kcal/mol ( 0.001331) vibrational contribution to Entropy = 0.711 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 = 0.001331 kcal/mol ( 0.836 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.712 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -1220.745443 (-766029.325 kcal/mol)
- original gas Enthalpy = -1220.740808 (-766026.416 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1220.740808 (-766026.416 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -1220.742139 (-766027.252 kcal/mol, delta= -0.835)
- original gas Entropy = 0.000089 ( 55.822 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000089 ( 55.823 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000088 ( 55.111 cal/mol-k,delta= -0.711)
- original gas Free Energy = -1220.767331 (-766043.059 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1220.767331 (-766043.059 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -1220.768324 (-766043.683 kcal/mol, delta= -0.623)
- original sol Free Energy = -1220.910898 (-766133.149 kcal/mol)
- unadjusted DOS sol Free Energy = -1220.910898 (-766133.149 kcal/mol)
- model DOS sol Free Energy = -1220.911892 (-766133.773 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001334 kcal/mol ( 0.837 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.724 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -1220.745443 (-766029.325 kcal/mol)
- original gas Enthalpy = -1220.740808 (-766026.416 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1220.740805 (-766026.414 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -1220.742139 (-766027.252 kcal/mol, delta= -0.835)
- original gas Entropy = 0.000089 ( 55.822 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000089 ( 55.835 cal/mol-k,delta= 0.013)
- model DOS gas Entropy = 0.000088 ( 55.111 cal/mol-k,delta= -0.711)
- original gas Free Energy = -1220.767331 (-766043.059 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1220.767334 (-766043.062 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -1220.768324 (-766043.683 kcal/mol, delta= -0.623)
- original sol Free Energy = -1220.910898 (-766133.149 kcal/mol)
- unadjusted DOS sol Free Energy = -1220.910902 (-766133.152 kcal/mol)
- model DOS sol Free Energy = -1220.911892 (-766133.773 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001342 kcal/mol ( 0.842 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.766 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -1220.745443 (-766029.325 kcal/mol)
- original gas Enthalpy = -1220.740808 (-766026.416 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1220.740797 (-766026.409 kcal/mol, delta= 0.007)
- model DOS gas Enthalpy = -1220.742139 (-766027.252 kcal/mol, delta= -0.835)
- original gas Entropy = 0.000089 ( 55.822 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000089 ( 55.877 cal/mol-k,delta= 0.055)
- model DOS gas Entropy = 0.000088 ( 55.111 cal/mol-k,delta= -0.711)
- original gas Free Energy = -1220.767331 (-766043.059 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1220.767346 (-766043.069 kcal/mol, delta= -0.009)
- model DOS gas Free Energy = -1220.768324 (-766043.683 kcal/mol, delta= -0.623)
- original sol Free Energy = -1220.910898 (-766133.149 kcal/mol)
- unadjusted DOS sol Free Energy = -1220.910913 (-766133.159 kcal/mol)
- model DOS sol Free Energy = -1220.911892 (-766133.773 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 nan
2 0.000 nan
3 0.000 nan
4 0.000 nan
5 0.000 nan
6 479.430 nan
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = TXKISLDZNJFQBN-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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