Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
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3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
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 = COO theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} are: 52471
Use id=% instead of esmiles to print other entries.
mformula = C1H4O2
iupac = hydroperoxymethane
PubChem = 18199
PubChem LCSS = 18199
cas = 3031-73-0
synonyms = Methyl hydroperoxide; CCRIS 4486; 3031-73-0; CH3OOH; methanol oxide; Hydroperoxide, methyl; DTXSID10184401; ACM3031730; LS-188296
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 = 52471
NWOutput = Link to NWChem Output (download)
Datafiles:
density.cube-413398-2020-2-7-4:38:8 (download)
homo-restricted.cube-413398-2020-2-7-4:38:8 (download)
lumo-restricted.cube-413398-2020-2-7-4:38:8 (download)
image_resset: api/image_reset/52471
Calculation performed by Eric Bylaska - arrow1.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 3524.700000 seconds (0 days 0 hours 58 minutes 44 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 52471
iupac = hydroperoxymethane
mformula = C1H4O2
inchi = InChI=1S/CH4O2/c1-3-2/h2H,1H3
inchikey = MEUKEBNAABNAEX-UHFFFAOYSA-N
esmiles = COO theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = 0 1
energy = -39.924367 Hartrees
enthalpy correct.= 0.059291 Hartrees
entropy = 62.301 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 1.780 kcal/mol
Honig cavity dispersion = 4.599 kcal/mol
ASA solvent accesible surface area = 183.954 Angstrom2
ASA solvent accesible volume = 168.106 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 O2 1.41157
2 Stretch C1 H4 1.08306
3 Stretch C1 H5 1.08449
4 Stretch C1 H6 1.08556
5 Stretch O3 H7 0.95374
6 Bend O2 C1 H4 104.08764
7 Bend O2 C1 H5 111.35788
8 Bend O2 C1 H6 111.80801
9 Bend H4 C1 H5 109.48797
10 Bend H4 C1 H6 109.86061
11 Bend H5 C1 H6 110.06993
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 52471
iupac = hydroperoxymethane
mformula = C1H4O2
InChI = InChI=1S/CH4O2/c1-3-2/h2H,1H3
smiles = COO
esmiles = COO theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = 0
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 0.89 eV
--- -- ---
----------
----------
---------- LUMO= -1.40 eV
HOMO= -5.91 eV ++++++++++
++++++++++
++++++++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
-28.04 eV ++++++++++
}})
spin eig occ ---------------------------- restricted -5.91 2.00 restricted -7.40 2.00 restricted -9.00 2.00 restricted -10.26 2.00 restricted -11.31 2.00 restricted -11.67 2.00 restricted -13.30 2.00 restricted -16.72 2.00 restricted -23.00 2.00 restricted -28.04 2.00 restricted 0.89 0.00 restricted 0.84 0.00 restricted 0.59 0.00 restricted 0.49 0.00 restricted 0.41 0.00 restricted -0.06 0.00 restricted -0.64 0.00 restricted -1.40 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 21 Total number of negative frequencies = 0 Number of lowest frequencies = 1 (frequency threshold = 500 ) Exact dos norm = 15.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 15.00 1.00 15.00 50.00 15.00 1.00 15.00 100.00 15.00 1.00 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 = 34.228 kcal/mol ( 0.054545) vibrational contribution to enthalpy correction = 34.837 kcal/mol ( 0.055516) vibrational contribution to Entropy = 2.903 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 = 0.055516 kcal/mol ( 34.837 kcal/mol)
- model vibrational DOS enthalpy correction = 0.055518 kcal/mol ( 34.838 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 2.905 cal/mol-k)
- model vibrational DOS Entropy = 0.000005 ( 2.907 cal/mol-k)
- original gas Energy = -39.924367 (-25052.919 kcal/mol)
- original gas Enthalpy = -39.865076 (-25015.713 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -39.865076 (-25015.713 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -39.865074 (-25015.712 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000099 ( 62.301 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000099 ( 62.303 cal/mol-k,delta= 0.002)
- model DOS gas Entropy = 0.000099 ( 62.305 cal/mol-k,delta= 0.004)
- original gas Free Energy = -39.894678 (-25034.288 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -39.894678 (-25034.288 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -39.894678 (-25034.288 kcal/mol, delta= 0.000)
- original sol Free Energy = -39.894678 (-25034.288 kcal/mol)
- unadjusted DOS sol Free Energy = -39.894678 (-25034.288 kcal/mol)
- model DOS sol Free Energy = -39.894678 (-25034.288 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.055527 kcal/mol ( 34.844 kcal/mol)
- model vibrational DOS enthalpy correction = 0.055527 kcal/mol ( 34.844 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 2.961 cal/mol-k)
- model vibrational DOS Entropy = 0.000005 ( 2.961 cal/mol-k)
- original gas Energy = -39.924367 (-25052.919 kcal/mol)
- original gas Enthalpy = -39.865076 (-25015.713 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -39.865065 (-25015.706 kcal/mol, delta= 0.007)
- model DOS gas Enthalpy = -39.865065 (-25015.706 kcal/mol, delta= 0.007)
- original gas Entropy = 0.000099 ( 62.301 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000099 ( 62.358 cal/mol-k,delta= 0.057)
- model DOS gas Entropy = 0.000099 ( 62.358 cal/mol-k,delta= 0.057)
- original gas Free Energy = -39.894678 (-25034.288 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -39.894693 (-25034.298 kcal/mol, delta= -0.010)
- model DOS gas Free Energy = -39.894693 (-25034.298 kcal/mol, delta= -0.010)
- original sol Free Energy = -39.894678 (-25034.288 kcal/mol)
- unadjusted DOS sol Free Energy = -39.894693 (-25034.298 kcal/mol)
- model DOS sol Free Energy = -39.894693 (-25034.298 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.055562 kcal/mol ( 34.866 kcal/mol)
- model vibrational DOS enthalpy correction = 0.055563 kcal/mol ( 34.866 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.152 cal/mol-k)
- model vibrational DOS Entropy = 0.000005 ( 3.152 cal/mol-k)
- original gas Energy = -39.924367 (-25052.919 kcal/mol)
- original gas Enthalpy = -39.865076 (-25015.713 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -39.865030 (-25015.684 kcal/mol, delta= 0.029)
- model DOS gas Enthalpy = -39.865030 (-25015.684 kcal/mol, delta= 0.029)
- original gas Entropy = 0.000099 ( 62.301 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000100 ( 62.550 cal/mol-k,delta= 0.249)
- model DOS gas Entropy = 0.000100 ( 62.550 cal/mol-k,delta= 0.249)
- original gas Free Energy = -39.894678 (-25034.288 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -39.894749 (-25034.333 kcal/mol, delta= -0.045)
- model DOS gas Free Energy = -39.894749 (-25034.333 kcal/mol, delta= -0.045)
- original sol Free Energy = -39.894678 (-25034.288 kcal/mol)
- unadjusted DOS sol Free Energy = -39.894749 (-25034.333 kcal/mol)
- model DOS sol Free Energy = -39.894749 (-25034.333 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.097
2 -0.000 0.154
3 -0.000 0.012
4 0.000 2.779
5 0.000 2.099
6 0.000 0.262
7 331.140 65.465
8 512.300 13.612
9 528.850 2.669
10 813.680 7.795
11 1006.620 12.418
12 1171.470 0.378
13 1195.490 3.308
14 1423.650 1.216
15 1445.490 11.367
16 1469.340 12.426
17 1508.360 11.741
18 2913.760 10.111
19 3039.220 8.473
20 3062.880 2.464
21 3531.780 41.154
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = MEUKEBNAABNAEX-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
7022 41.856 37.466 28.722 -1.943 26.780 AB --> A + B "methyl hydroperoxide --> C[O] + [OH]"
2570 47.720 42.808 32.745 0.000 32.745 AB --> A + B "methyl hydroperoxide theory{pspw4} --> C[O] theory{pspw4} + [OH] theory{pspw4}"
2569 41.856 37.466 28.722 -2.003 26.720 AB --> A + B "methyl hydroperoxide --> C[O] + [OH]"
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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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