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 = CO[C][O] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} are: 58963
Use id=% instead of esmiles to print other entries.
mformula = C2H3O2
iupac = methoxymethanol cation
PubChem = 62540
PubChem LCSS = 62540
cas = 4461-52-3
synonyms = Methoxymethanol; Methanol, methoxy-; 4461-52-3; Methanol, 1-methoxy-; UNII-9T7K15960E; EINECS 224-722-2; 9T7K15960E; MeOCH2OH; CO[C]O; COC[O]; DTXSID4027571; CHEBI:46791; CTK4I8340; ZINC64624515; AKOS006279796; LS-91030; Q27120701
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 = 58963
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-696468-2020-12-20-11:42:38 (download)
lumo-restricted.cube-696468-2020-12-20-11:42:38 (download)
mo_orbital_nwchemarrows-2022-1-10-17-55-141380.out-604505-2022-1-12-16:47:27 (download)
image_resset: api/image_reset/58963
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 424.800000 seconds (0 days 0 hours 7 minutes 4 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 58963
iupac = methoxymethanol cation
mformula = C2H3O2
inchi = InChI=1S/C2H3O2/c1-4-2-3/h1H3
inchikey = RZWIXMSKICMDRK-UHFFFAOYSA-N
esmiles = CO[C][O] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 1 1
energy = -228.205770 Hartrees
enthalpy correct.= 0.055887 Hartrees
entropy = 69.618 cal/mol-K
solvation energy = -63.767 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.863 kcal/mol
Honig cavity dispersion = 5.017 kcal/mol
ASA solvent accesible surface area = 200.682 Angstrom2
ASA solvent accesible volume = 189.683 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 7
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 H5 1.08133
2 Stretch C1 H6 1.08288
3 Stretch C1 H7 1.08288
4 Stretch O2 C3 1.20131
5 Stretch C3 O4 1.13052
6 Bend H5 C1 H6 114.32459
7 Bend H5 C1 H7 114.32461
8 Bend H6 C1 H7 115.45000
9 Bend O2 C3 O4 176.21056
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 58963
iupac = methoxymethanol cation
mformula = C2H3O2
InChI = InChI=1S/C2H3O2/c1-4-2-3/h1H3
smiles = CO[C][O]
esmiles = CO[C][O] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 65.13 eV
---- ----
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---- ----
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---- ----
-- -- -- -
---- ----
---- ----
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---- ----
-- -- -- -
- - - - --
--- -- ---
---- ----
---- ----
--- -- ---
- - - - --
---- ----
---- ----
--- -- ---
- - - - --
- - - - --
6 - - - -
-- -- -- -
--- -- --- LUMO= -2.79 eV
HOMO= -11.89 eV ++++ ++++
++++ ++++
+++ ++ +++
++++++++++
++++++++++
-34.30 eV ++++ ++++
spin eig occ ---------------------------- restricted -34.30 2.00 restricted -33.34 2.00 restricted -22.48 2.00 restricted -17.79 2.00 restricted -16.64 2.00 restricted -16.50 2.00 restricted -16.47 2.00 restricted -13.79 2.00 restricted -13.61 2.00 restricted -12.40 2.00 restricted -11.89 2.00 restricted -2.79 0.00 restricted -1.52 0.00 restricted -1.48 0.00 restricted 0.08 0.00 restricted 0.70 0.00 restricted 0.98 0.00 restricted 0.99 0.00 restricted 1.76 0.00 restricted 2.06 0.00 restricted 2.24 0.00 restricted 2.56 0.00 restricted 2.62 0.00 restricted 2.87 0.00 restricted 3.30 0.00 restricted 4.13 0.00 restricted 4.58 0.00 restricted 4.59 0.00 restricted 4.85 0.00 restricted 5.86 0.00 restricted 6.65 0.00 restricted 6.96 0.00 restricted 7.03 0.00 restricted 7.24 0.00 restricted 7.60 0.00 restricted 7.71 0.00 restricted 8.22 0.00 restricted 10.70 0.00 restricted 11.07 0.00 restricted 12.39 0.00 restricted 12.83 0.00 restricted 13.74 0.00 restricted 14.02 0.00 restricted 14.41 0.00 restricted 14.45 0.00 restricted 15.03 0.00 restricted 15.61 0.00 restricted 16.43 0.00 restricted 16.95 0.00 restricted 17.89 0.00 restricted 18.87 0.00 restricted 19.97 0.00 restricted 21.15 0.00 restricted 22.19 0.00 restricted 23.22 0.00 restricted 23.35 0.00 restricted 25.72 0.00 restricted 26.39 0.00 restricted 26.81 0.00 restricted 27.34 0.00 restricted 27.44 0.00 restricted 28.29 0.00 restricted 28.31 0.00 restricted 29.11 0.00 restricted 29.43 0.00 restricted 30.02 0.00 restricted 31.27 0.00 restricted 31.93 0.00 restricted 34.86 0.00 restricted 35.22 0.00 restricted 36.27 0.00 restricted 37.38 0.00 restricted 37.86 0.00 restricted 38.05 0.00 restricted 39.11 0.00 restricted 39.59 0.00 restricted 40.35 0.00 restricted 41.47 0.00 restricted 42.44 0.00 restricted 47.04 0.00 restricted 47.51 0.00 restricted 50.60 0.00 restricted 52.98 0.00 restricted 61.07 0.00 restricted 62.61 0.00 restricted 62.88 0.00 restricted 65.13 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 21 Total number of negative frequencies = 0 Number of lowest frequencies = 2 (frequency threshold = 500 ) Exact dos norm = 15.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 15.01 2.00 15.00 50.00 14.89 1.89 15.00 100.00 14.69 1.69 15.00 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 = 31.486 kcal/mol ( 0.050177) vibrational contribution to enthalpy correction = 32.701 kcal/mol ( 0.052112) vibrational contribution to Entropy = 8.204 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 = 0.052112 kcal/mol ( 32.701 kcal/mol)
- model vibrational DOS enthalpy correction = 0.052107 kcal/mol ( 32.698 kcal/mol)
- vibrational DOS Entropy = 0.000013 ( 8.236 cal/mol-k)
- model vibrational DOS Entropy = 0.000013 ( 8.217 cal/mol-k)
- original gas Energy = -228.205770 (-143201.281 kcal/mol)
- original gas Enthalpy = -228.149883 (-143166.212 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -228.149882 (-143166.211 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -228.149888 (-143166.215 kcal/mol, delta= -0.003)
- original gas Entropy = 0.000111 ( 69.618 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000111 ( 69.651 cal/mol-k,delta= 0.033)
- model DOS gas Entropy = 0.000111 ( 69.632 cal/mol-k,delta= 0.014)
- original gas Free Energy = -228.182961 (-143186.968 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -228.182975 (-143186.978 kcal/mol, delta= -0.009)
- model DOS gas Free Energy = -228.182972 (-143186.976 kcal/mol, delta= -0.007)
- original sol Free Energy = -228.284579 (-143250.735 kcal/mol)
- unadjusted DOS sol Free Energy = -228.284594 (-143250.744 kcal/mol)
- model DOS sol Free Energy = -228.284590 (-143250.742 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.052037 kcal/mol ( 32.654 kcal/mol)
- model vibrational DOS enthalpy correction = 0.052149 kcal/mol ( 32.724 kcal/mol)
- vibrational DOS Entropy = 0.000013 ( 8.370 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 8.780 cal/mol-k)
- original gas Energy = -228.205770 (-143201.281 kcal/mol)
- original gas Enthalpy = -228.149883 (-143166.212 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -228.149957 (-143166.259 kcal/mol, delta= -0.047)
- model DOS gas Enthalpy = -228.149846 (-143166.188 kcal/mol, delta= 0.023)
- original gas Entropy = 0.000111 ( 69.618 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000111 ( 69.785 cal/mol-k,delta= 0.167)
- model DOS gas Entropy = 0.000112 ( 70.195 cal/mol-k,delta= 0.577)
- original gas Free Energy = -228.182961 (-143186.968 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -228.183114 (-143187.065 kcal/mol, delta= -0.097)
- model DOS gas Free Energy = -228.183197 (-143187.117 kcal/mol, delta= -0.149)
- original sol Free Energy = -228.284579 (-143250.735 kcal/mol)
- unadjusted DOS sol Free Energy = -228.284733 (-143250.832 kcal/mol)
- model DOS sol Free Energy = -228.284816 (-143250.884 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.051903 kcal/mol ( 32.569 kcal/mol)
- model vibrational DOS enthalpy correction = 0.052212 kcal/mol ( 32.763 kcal/mol)
- vibrational DOS Entropy = 0.000012 ( 7.412 cal/mol-k)
- model vibrational DOS Entropy = 0.000013 ( 8.460 cal/mol-k)
- original gas Energy = -228.205770 (-143201.281 kcal/mol)
- original gas Enthalpy = -228.149883 (-143166.212 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -228.150092 (-143166.343 kcal/mol, delta= -0.131)
- model DOS gas Enthalpy = -228.149783 (-143166.149 kcal/mol, delta= 0.063)
- original gas Entropy = 0.000111 ( 69.618 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000110 ( 68.827 cal/mol-k,delta= -0.791)
- model DOS gas Entropy = 0.000111 ( 69.874 cal/mol-k,delta= 0.256)
- original gas Free Energy = -228.182961 (-143186.968 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -228.182794 (-143186.864 kcal/mol, delta= 0.105)
- model DOS gas Free Energy = -228.182982 (-143186.982 kcal/mol, delta= -0.014)
- original sol Free Energy = -228.284579 (-143250.735 kcal/mol)
- unadjusted DOS sol Free Energy = -228.284412 (-143250.630 kcal/mol)
- model DOS sol Free Energy = -228.284601 (-143250.749 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.552
2 -0.000 3.279
3 -0.000 0.536
4 -0.000 2.987
5 0.000 0.568
6 0.000 3.521
7 60.720 0.094
8 183.820 2.072
9 542.360 19.031
10 602.700 5.933
11 708.810 11.521
12 1112.560 0.154
13 1135.400 0.178
14 1289.740 24.504
15 1450.170 3.204
16 1469.990 1.262
17 1471.590 3.777
18 2423.490 122.394
19 3107.780 1.241
20 3233.370 1.275
21 3243.140 1.916
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RZWIXMSKICMDRK-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:
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