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The id(s) for emsiles = O=[Ca] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} mult{2} are: 54670
Use id=% instead of esmiles to print other entries.
mformula = Ca1O1
iupac = oxocalcium doublet radical cation
PubChem = 14778
PubChem LCSS = 14778
cas = 215-138-9
kegg = D01679
synonyms = CALCIUM OXIDE; Lime; Quicklime; Burnt lime; Calcia; Calxyl; Gebrannter kalk; Unslaked lime; Calcium monoxide; Calcium oxide (CaO); Airlock; CALX; Chaux vive; Quick lime; Calx usta; Rhenosorb C; Rhenosorb F; Desical P; Lime, burned; Caloxal CPA; Caloxol W3; Vesta PP; Caloxol CP2; Calcia (CaO); Bell CML(E); Bell CML(P); Caswell No. 147A; QC-X; Wapniowy tlenek [Polish]; Oxyde de calcium [French]; CCRIS 7496; CML 21; CML 31; CML 35; Lime [USP]; HSDB 1615; EINECS 215-138-9; UN1910; EPA Pesticide Chemical Code 075604; CHEBI:31344; Lime (USP); Calcium oxide, 96%, extra pure; Wapniowy tlenek; Oxyde de calcium; Calcium oxide, 97+%, for analysis, powder; Branntkalk; Kalziumoxid; Aetzkalk; Calciumoxide&nb; Caustic lime; Citrus aurantiifolia; Calcium oxide, CP; Calcium oxide (JP17); EC 215-138-9; INS NO.529; CHEMBL2104397; INS-529; Calcium oxide, p.a., 95.0%; 8227AF; AKOS015903966; Calcium oxide [UN1910] [Corrosive]; Lime, meets USP testing specifications; LS-2400; Calcium oxide, Vetec(TM) reagent grade; Calcium oxide [UN1910] [Corrosive]; Calcium oxide, 99.995% trace metals basis; Calcium oxide, SAJ first grade, >=98.0%; E-529; FT-0623408; Calcium oxide, SAJ special grade, >=98.0%; D01679; Q185006; J-005832; Calcium oxide, ReagentPlus(R), 99.9% trace metals basis; Calcium oxide, anhydrous, powder, >=99.99% trace metals basis; Calcium oxide, nanopowder, <160 nm particle size (BET), 98%; Calcium oxide, puriss., meets analytical specification of FCC, 96-100.5% (ex ignited substance), powder (fine)
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
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 54670
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-411287-2020-6-30-1:40:17 (download)
homo-beta.cube-411287-2020-6-30-1:40:17 (download)
lumo-alpha.cube-411287-2020-6-30-1:40:17 (download)
lumo-beta.cube-411287-2020-6-30-1:40:17 (download)
mo_orbital_nwchemarrows-2020-10-24-9-33-107950.out-491535-2020-10-24-9:37:2 (download)
image_resset: api/image_reset/54670
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 148.800000 seconds (0 days 0 hours 2 minutes 28 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 54670
iupac = oxocalcium doublet radical cation
mformula = Ca1O1
inchi = InChI=1S/Ca.O
inchikey = ODINCKMPIJJUCX-UHFFFAOYSA-N
esmiles = O=[Ca] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} mult{2}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = 1 2
energy = -752.518020 Hartrees
enthalpy correct.= 0.004906 Hartrees
entropy = 52.900 cal/mol-K
solvation energy = -106.490 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 Ca1 O2 1.99382
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 54670
iupac = oxocalcium doublet radical cation
mformula = Ca1O1
InChI = InChI=1S/Ca.O
smiles = O=[Ca]
esmiles = O=[Ca] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} 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
---- ---- 59.35 eV ---- ---- 59.38 eV
---- ---- ---- ----
---------- ----------
---- ---- -- -- -- -
---- ----
---------- ----------
---- ---- ---- ----
---------- ----------
---- ---- ---- ----
---- ---- ---- ----
---------- ----------
--- -- --- --- -- ---
---- ---- ---- ----
---------- ----------
---- ---- ---- ----
---- ---- ---- ----
6 - - - - 6 - - - -
9 - - - - 9 - - - -
----------LUMO= -0.83 eV ----------
----------LUMO= -2.58 eV
HOMO= -10.88 eV++++++++++ HOMO= -9.97 eV++++ ++++
++++ ++++
++++++++++
++++++++++
-32.81 eV+++ ++ +++ -32.63 eV+++ ++ +++
spin eig occ ---------------------------- alpha -53.15 1.00 alpha -32.81 1.00 alpha -32.35 1.00 alpha -32.31 1.00 alpha -27.66 1.00 alpha -12.41 1.00 alpha -11.20 1.00 alpha -10.88 1.00 alpha -0.83 0.00 alpha 0.16 0.00 alpha 0.18 0.00 alpha 0.20 0.00 alpha 0.45 0.00 alpha 0.86 0.00 alpha 0.88 0.00 alpha 0.95 0.00 alpha 1.68 0.00 alpha 1.71 0.00 alpha 2.28 0.00 alpha 2.36 0.00 alpha 2.39 0.00 alpha 3.28 0.00 alpha 3.52 0.00 alpha 3.56 0.00 alpha 4.99 0.00 alpha 5.61 0.00 alpha 5.77 0.00 alpha 6.40 0.00 alpha 8.19 0.00 alpha 12.62 0.00 alpha 12.66 0.00 alpha 14.17 0.00 alpha 14.27 0.00 alpha 15.08 0.00 alpha 18.79 0.00 alpha 20.83 0.00 alpha 20.87 0.00 alpha 25.32 0.00 alpha 26.43 0.00 alpha 27.14 0.00 alpha 28.73 0.00 alpha 29.66 0.00 alpha 34.11 0.00 alpha 41.06 0.00 alpha 41.12 0.00 alpha 42.39 0.00 alpha 43.05 0.00 alpha 49.11 0.00 alpha 57.38 0.00 alpha 57.39 0.00 alpha 59.27 0.00 alpha 59.35 0.00 beta -53.15 1.00 beta -32.63 1.00 beta -32.33 1.00 beta -32.32 1.00 beta -25.50 1.00 beta -10.29 1.00 beta -9.97 1.00 beta -2.58 0.00 beta -0.85 0.00 beta 0.12 0.00 beta 0.18 0.00 beta 0.25 0.00 beta 0.43 0.00 beta 0.87 0.00 beta 0.91 0.00 beta 0.97 0.00 beta 1.64 0.00 beta 1.66 0.00 beta 2.37 0.00 beta 2.40 0.00 beta 2.71 0.00 beta 3.30 0.00 beta 3.57 0.00 beta 3.62 0.00 beta 4.96 0.00 beta 5.72 0.00 beta 5.76 0.00 beta 6.45 0.00 beta 7.84 0.00 beta 12.56 0.00 beta 12.59 0.00 beta 13.97 0.00 beta 14.20 0.00 beta 15.14 0.00 beta 18.78 0.00 beta 20.90 0.00 beta 20.90 0.00 beta 25.37 0.00 beta 26.32 0.00 beta 27.23 0.00 beta 29.95 0.00 beta 30.15 0.00 beta 34.31 0.00 beta 42.24 0.00 beta 42.58 0.00 beta 43.34 0.00 beta 43.35 0.00 beta 49.50 0.00 beta 57.37 0.00 beta 57.39 0.00 beta 59.28 0.00 beta 59.38 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 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 = 0.920 kcal/mol ( 0.001466) vibrational contribution to enthalpy correction = 1.006 kcal/mol ( 0.001603) vibrational contribution to Entropy = 0.380 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 = 0.001603 kcal/mol ( 1.006 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001603 kcal/mol ( 1.006 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.380 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.380 cal/mol-k)
- original gas Energy = -752.518020 (-472212.183 kcal/mol)
- original gas Enthalpy = -752.513114 (-472209.105 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -752.513114 (-472209.105 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -752.513114 (-472209.105 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000084 ( 52.900 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000084 ( 52.900 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000084 ( 52.900 cal/mol-k,delta= 0.000)
- original gas Free Energy = -752.538248 (-472224.877 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -752.538249 (-472224.877 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -752.538249 (-472224.877 kcal/mol, delta= -0.000)
- original sol Free Energy = -752.707951 (-472331.367 kcal/mol)
- unadjusted DOS sol Free Energy = -752.707951 (-472331.367 kcal/mol)
- model DOS sol Free Energy = -752.707951 (-472331.367 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001605 kcal/mol ( 1.007 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001605 kcal/mol ( 1.007 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.387 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.387 cal/mol-k)
- original gas Energy = -752.518020 (-472212.183 kcal/mol)
- original gas Enthalpy = -752.513114 (-472209.105 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -752.513112 (-472209.103 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -752.513112 (-472209.103 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000084 ( 52.900 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000084 ( 52.907 cal/mol-k,delta= 0.007)
- model DOS gas Entropy = 0.000084 ( 52.907 cal/mol-k,delta= 0.007)
- original gas Free Energy = -752.538248 (-472224.877 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -752.538250 (-472224.878 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -752.538250 (-472224.878 kcal/mol, delta= -0.001)
- original sol Free Energy = -752.707951 (-472331.367 kcal/mol)
- unadjusted DOS sol Free Energy = -752.707952 (-472331.368 kcal/mol)
- model DOS sol Free Energy = -752.707952 (-472331.368 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001611 kcal/mol ( 1.011 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001611 kcal/mol ( 1.011 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.408 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.408 cal/mol-k)
- original gas Energy = -752.518020 (-472212.183 kcal/mol)
- original gas Enthalpy = -752.513114 (-472209.105 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -752.513106 (-472209.100 kcal/mol, delta= 0.005)
- model DOS gas Enthalpy = -752.513106 (-472209.100 kcal/mol, delta= 0.005)
- original gas Entropy = 0.000084 ( 52.900 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000084 ( 52.928 cal/mol-k,delta= 0.028)
- model DOS gas Entropy = 0.000084 ( 52.928 cal/mol-k,delta= 0.028)
- original gas Free Energy = -752.538248 (-472224.877 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -752.538254 (-472224.880 kcal/mol, delta= -0.004)
- model DOS gas Free Energy = -752.538254 (-472224.880 kcal/mol, delta= -0.004)
- original sol Free Energy = -752.707951 (-472331.367 kcal/mol)
- unadjusted DOS sol Free Energy = -752.707957 (-472331.370 kcal/mol)
- model DOS sol Free Energy = -752.707957 (-472331.370 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 11.032
2 0.000 11.194
3 0.000 3.742
4 0.000 3.892
5 0.000 3.142
6 643.760 26.997
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ODINCKMPIJJUCX-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
15709 68.974 67.106 66.465 -25.640 40.825 AB + C --> AC + B "[Ca+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
15708 70.885 68.950 68.297 -29.379 38.917 AB + C --> AC + B "[Ca+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
15707 70.462 68.662 68.013 -25.780 42.233 AB + C --> AC + B "[Ca+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
15706 77.656 75.954 75.318 -22.121 53.197 AB + C --> AC + B "[Ca+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
13533 172.128 169.937 169.302 -26.135 143.167 AB + C --> AC + B "[Ca+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13532 179.388 177.146 176.500 -29.885 146.615 AB + C --> AC + B "[Ca+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13531 171.549 169.383 168.737 -26.265 142.472 AB + C --> AC + B "[Ca+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13530 175.340 173.287 172.652 -22.626 150.026 AB + C --> AC + B "[Ca+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13332 100.064 97.177 89.997 0.000 89.997 AB + C --> AC + B "[Ca+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ca][O] mult{2} ^{+1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
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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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