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 = [O][C](Cl)Cl.Cl theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1} mult{2} are: 61200
Use id=% instead of esmiles to print other entries.
mformula = C1Cl3H1O1
iupac = [O][C](Cl)Cl.Cl doublet radical anion
Search Links to Other Online Resources (may not be available):
- Google Structure Search
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 61200
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-beta.cube-941317-2021-7-15-14:37:2 (download)
lumo-alpha.cube-941317-2021-7-15-14:37:2 (download)
density.cube-941317-2021-7-15-14:37:2 (download)
homo-alpha.cube-941317-2021-7-15-14:37:2 (download)
homo-beta.cube-941317-2021-7-15-14:37:2 (download)
image_resset: api/image_reset/61200
Calculation performed by Eric Bylaska - arrow13.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 6647.400000 seconds (0 days 1 hours 50 minutes 47 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 61200
iupac = [O][C](Cl)Cl.Cl doublet radical anion
mformula = C1Cl3H1O1
inchi = InChI=1S/CCl2O.ClH/c2-1(3)4;/h;1H
inchikey = GKJROTAYDAJLGD-UHFFFAOYSA-N
esmiles = [O][C](Cl)Cl.Cl theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1} mult{2}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = -1 2
energy = -67.781699 Hartrees
enthalpy correct.= 0.023925 Hartrees
entropy = 79.095 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.233 kcal/mol
Honig cavity dispersion = 6.863 kcal/mol
ASA solvent accesible surface area = 274.525 Angstrom2
ASA solvent accesible volume = 286.237 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 6
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O5 1.19242
2 Stretch Cl3 H6 1.32811
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 61200
iupac = [O][C](Cl)Cl.Cl doublet radical anion
mformula = C1Cl3H1O1
InChI = InChI=1S/CCl2O.ClH/c2-1(3)4;/h;1H
smiles = [O][C](Cl)Cl.Cl
esmiles = [O][C](Cl)Cl.Cl theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1} mult{2}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = -1
mult = 2
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
-- -- -- - 2.81 eV - - - - -- 2.92 eV
--- -- --- ----------
----------LUMO= 1.62 eV ----------
----------LUMO= 0.91 eV
HOMO= -0.36 eV++++++++++
++++++++++ HOMO= -2.43 eV++++++++++
++++ ++++ ++ ++ ++ +
++++ ++++
++++ ++++ ++++ ++++
++++++++++
++++++++++
++++++++++ ++++ ++++
++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
-23.21 eV++++++++++ -23.07 eV++++++++++
spin eig occ ---------------------------- alpha -0.36 1.00 alpha -2.52 1.00 alpha -2.80 1.00 alpha -3.05 1.00 alpha -3.31 1.00 alpha -3.34 1.00 alpha -4.12 1.00 alpha -4.13 1.00 alpha -6.23 1.00 alpha -6.74 1.00 alpha -6.96 1.00 alpha -7.84 1.00 alpha -9.89 1.00 alpha -15.24 1.00 alpha -15.76 1.00 alpha -17.03 1.00 alpha -23.21 1.00 alpha 2.81 0.00 alpha 2.78 0.00 alpha 2.71 0.00 alpha 2.71 0.00 alpha 2.63 0.00 alpha 2.52 0.00 alpha 2.48 0.00 alpha 1.62 0.00 beta -2.43 1.00 beta -2.71 1.00 beta -2.95 1.00 beta -3.08 1.00 beta -3.20 1.00 beta -4.12 1.00 beta -4.13 1.00 beta -5.70 1.00 beta -6.49 1.00 beta -6.73 1.00 beta -7.61 1.00 beta -9.68 1.00 beta -15.01 1.00 beta -15.52 1.00 beta -17.03 1.00 beta -23.07 1.00 beta 2.92 0.00 beta 2.84 0.00 beta 2.80 0.00 beta 2.79 0.00 beta 2.72 0.00 beta 2.57 0.00 beta 1.74 0.00 beta 0.91 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 18 Total number of negative frequencies = 2 - w_negative = -104.7 cm-1 - w_negative = -33.8 cm-1 Number of lowest frequencies = 4 (frequency threshold = 500 ) Exact dos norm = 12.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 10.00 4.00 12.00 50.00 10.00 4.00 12.00 100.00 9.91 3.91 12.00 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 = 11.075 kcal/mol ( 0.017649) vibrational contribution to enthalpy correction = 12.644 kcal/mol ( 0.020150) vibrational contribution to Entropy = 8.878 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 = 0.020151 kcal/mol ( 12.645 kcal/mol)
- model vibrational DOS enthalpy correction = 0.022281 kcal/mol ( 13.982 kcal/mol)
- vibrational DOS Entropy = 0.000014 ( 8.889 cal/mol-k)
- model vibrational DOS Entropy = 0.000020 ( 12.656 cal/mol-k)
- original gas Energy = -67.781699 (-42533.658 kcal/mol)
- original gas Enthalpy = -67.757774 (-42518.645 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -67.757773 (-42518.644 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -67.755642 (-42517.307 kcal/mol, delta= 1.338)
- original gas Entropy = 0.000126 ( 79.095 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000126 ( 79.106 cal/mol-k,delta= 0.011)
- model DOS gas Entropy = 0.000132 ( 82.872 cal/mol-k,delta= 3.777)
- original gas Free Energy = -67.795354 (-42542.227 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -67.795358 (-42542.229 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -67.795017 (-42542.015 kcal/mol, delta= 0.211)
- original sol Free Energy = -67.795354 (-42542.227 kcal/mol)
- unadjusted DOS sol Free Energy = -67.795358 (-42542.229 kcal/mol)
- model DOS sol Free Energy = -67.795017 (-42542.015 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.020172 kcal/mol ( 12.658 kcal/mol)
- model vibrational DOS enthalpy correction = 0.022306 kcal/mol ( 13.997 kcal/mol)
- vibrational DOS Entropy = 0.000015 ( 9.181 cal/mol-k)
- model vibrational DOS Entropy = 0.000021 ( 13.075 cal/mol-k)
- original gas Energy = -67.781699 (-42533.658 kcal/mol)
- original gas Enthalpy = -67.757774 (-42518.645 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -67.757752 (-42518.631 kcal/mol, delta= 0.014)
- model DOS gas Enthalpy = -67.755617 (-42517.292 kcal/mol, delta= 1.353)
- original gas Entropy = 0.000126 ( 79.095 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000127 ( 79.397 cal/mol-k,delta= 0.302)
- model DOS gas Entropy = 0.000133 ( 83.292 cal/mol-k,delta= 4.197)
- original gas Free Energy = -67.795354 (-42542.227 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -67.795476 (-42542.303 kcal/mol, delta= -0.076)
- model DOS gas Free Energy = -67.795192 (-42542.125 kcal/mol, delta= 0.102)
- original sol Free Energy = -67.795354 (-42542.227 kcal/mol)
- unadjusted DOS sol Free Energy = -67.795476 (-42542.303 kcal/mol)
- model DOS sol Free Energy = -67.795192 (-42542.125 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.020158 kcal/mol ( 12.650 kcal/mol)
- model vibrational DOS enthalpy correction = 0.022427 kcal/mol ( 14.073 kcal/mol)
- vibrational DOS Entropy = 0.000016 ( 9.752 cal/mol-k)
- model vibrational DOS Entropy = 0.000023 ( 14.188 cal/mol-k)
- original gas Energy = -67.781699 (-42533.658 kcal/mol)
- original gas Enthalpy = -67.757774 (-42518.645 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -67.757765 (-42518.639 kcal/mol, delta= 0.005)
- model DOS gas Enthalpy = -67.755496 (-42517.215 kcal/mol, delta= 1.429)
- original gas Entropy = 0.000126 ( 79.095 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000127 ( 79.968 cal/mol-k,delta= 0.873)
- model DOS gas Entropy = 0.000135 ( 84.405 cal/mol-k,delta= 5.310)
- original gas Free Energy = -67.795354 (-42542.227 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -67.795761 (-42542.482 kcal/mol, delta= -0.255)
- model DOS gas Free Energy = -67.795600 (-42542.381 kcal/mol, delta= -0.154)
- original sol Free Energy = -67.795354 (-42542.227 kcal/mol)
- unadjusted DOS sol Free Energy = -67.795761 (-42542.482 kcal/mol)
- model DOS sol Free Energy = -67.795600 (-42542.381 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -104.720 0.036
2 -33.820 0.116
3 -0.000 0.009
4 -0.000 0.016
5 0.000 0.017
6 0.000 0.012
7 0.000 0.012
8 0.000 0.026
9 156.930 2.737
10 183.690 0.582
11 283.400 4.816
12 360.760 0.756
13 557.720 1.611
14 567.720 13.175
15 848.520 0.891
16 868.970 0.555
17 1634.910 58.522
18 2288.230 96.111
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = GKJROTAYDAJLGD-UHFFFAOYSA-N
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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