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 = [N]=[Fe] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} mult{3} are: 54196
Use id=% instead of esmiles to print other entries.
mformula = Fe1N1
iupac = iminoiron triplet radical cation
PubChem = 12976022
PubChem LCSS = 12976022
synonyms = nitrene-iron
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 = 54196
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-125076-2020-6-24-13:40:40 (download)
homo-beta.cube-125076-2020-6-24-13:40:40 (download)
lumo-alpha.cube-125076-2020-6-24-13:40:40 (download)
lumo-beta.cube-125076-2020-6-24-13:40:40 (download)
mo_orbital_tifany-105360.out00-965498-2020-8-26-18:37:2 (download)
image_resset: api/image_reset/54196
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 2971.300000 seconds (0 days 0 hours 49 minutes 31 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 54196
iupac = iminoiron triplet radical cation
mformula = Fe1N1
inchi = InChI=1S/Fe.N
inchikey = YYXHRUSBEPGBCD-UHFFFAOYSA-N
esmiles = [N]=[Fe] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} mult{3}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 1 3
energy = -1318.126390 Hartrees
enthalpy correct.= 0.004848 Hartrees
entropy = 52.947 cal/mol-K
solvation energy = -76.317 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.623 kcal/mol
Honig cavity dispersion = 3.815 kcal/mol
ASA solvent accesible surface area = 152.619 Angstrom2
ASA solvent accesible volume = 157.622 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 Fe1 N2 1.70186
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 54196
iupac = iminoiron triplet radical cation
mformula = Fe1N1
InChI = InChI=1S/Fe.N
smiles = [Fe]=[N]
esmiles = [N]=[Fe] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} mult{3}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 1
mult = 3
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
--- -- --- 67.89 eV
-- -- -- - 66.61 eV
---------- ----------
---------- ----------
---------- ----------
---- ---- ---- ----
---------- ----------
---- ---- ---- ----
---------- ----------
---- ----
--- -- ---
----------
----------
--- -- --- -- -- -- -
7 - - - - --- -- ---
--- -- --- - - - - --
---- ---- ---- ----
---------- ----------
---- ---- ---- ----
---------- ----------
---------- ----------
---- ---- --- -- ---
- - - - -- -- -- -- -
- - - - -- - - - - --
--- -- --- ---- ----
7 - - - - 8 - - - -
--- -- --- --- -- ---
---------- ----------
---- ----LUMO= -4.79 eV -- -- -- -LUMO= -4.62 eV
HOMO= -8.39 eV++++++++++ HOMO= -8.97 eV++++++++++
++++++++++ ++++++++++
++ ++ ++ + ++++ ++++
-20.44 eV++++++++++
-22.94 eV++++++++++
spin eig occ ---------------------------- alpha -66.62 1.00 alpha -65.22 1.00 alpha -65.22 1.00 alpha -20.44 1.00 alpha -12.55 1.00 alpha -12.44 1.00 alpha -12.44 1.00 alpha -11.85 1.00 alpha -10.85 1.00 alpha -8.39 1.00 alpha -4.79 0.00 alpha -4.79 0.00 alpha -3.20 0.00 alpha 0.03 0.00 alpha 0.03 0.00 alpha 0.14 0.00 alpha 0.51 0.00 alpha 1.01 0.00 alpha 1.01 0.00 alpha 1.75 0.00 alpha 2.01 0.00 alpha 2.04 0.00 alpha 2.05 0.00 alpha 2.19 0.00 alpha 2.19 0.00 alpha 2.51 0.00 alpha 4.45 0.00 alpha 4.45 0.00 alpha 4.65 0.00 alpha 5.69 0.00 alpha 5.69 0.00 alpha 5.85 0.00 alpha 6.81 0.00 alpha 7.18 0.00 alpha 7.23 0.00 alpha 7.49 0.00 alpha 8.07 0.00 alpha 8.07 0.00 alpha 12.28 0.00 alpha 13.91 0.00 alpha 15.15 0.00 alpha 15.15 0.00 alpha 17.03 0.00 alpha 19.92 0.00 alpha 19.96 0.00 alpha 21.40 0.00 alpha 21.59 0.00 alpha 21.59 0.00 alpha 22.72 0.00 alpha 22.73 0.00 alpha 22.73 0.00 alpha 23.61 0.00 alpha 23.85 0.00 alpha 24.01 0.00 alpha 24.01 0.00 alpha 24.55 0.00 alpha 24.55 0.00 alpha 26.01 0.00 alpha 29.69 0.00 alpha 31.97 0.00 alpha 32.00 0.00 alpha 38.02 0.00 alpha 39.59 0.00 alpha 39.59 0.00 alpha 41.73 0.00 alpha 43.48 0.00 alpha 43.48 0.00 alpha 51.66 0.00 alpha 58.92 0.00 alpha 62.07 0.00 alpha 66.09 0.00 alpha 66.09 0.00 alpha 66.13 0.00 alpha 66.61 0.00 beta -61.39 1.00 beta -61.00 1.00 beta -61.00 1.00 beta -22.94 1.00 beta -10.91 1.00 beta -10.91 1.00 beta -10.68 1.00 beta -8.97 1.00 beta -4.62 0.00 beta -4.14 0.00 beta -4.14 0.00 beta -3.68 0.00 beta -2.48 0.00 beta 0.06 0.00 beta 0.06 0.00 beta 0.12 0.00 beta 0.50 0.00 beta 1.14 0.00 beta 1.14 0.00 beta 1.82 0.00 beta 2.01 0.00 beta 2.06 0.00 beta 2.07 0.00 beta 2.07 0.00 beta 2.17 0.00 beta 2.61 0.00 beta 4.67 0.00 beta 4.68 0.00 beta 4.68 0.00 beta 5.45 0.00 beta 5.45 0.00 beta 6.04 0.00 beta 6.99 0.00 beta 7.35 0.00 beta 7.52 0.00 beta 7.82 0.00 beta 8.25 0.00 beta 8.25 0.00 beta 12.35 0.00 beta 14.13 0.00 beta 15.61 0.00 beta 15.61 0.00 beta 17.28 0.00 beta 19.59 0.00 beta 19.80 0.00 beta 21.09 0.00 beta 21.98 0.00 beta 21.98 0.00 beta 22.23 0.00 beta 22.23 0.00 beta 22.60 0.00 beta 23.76 0.00 beta 23.76 0.00 beta 24.36 0.00 beta 25.05 0.00 beta 25.05 0.00 beta 25.18 0.00 beta 26.68 0.00 beta 30.07 0.00 beta 30.62 0.00 beta 30.74 0.00 beta 38.21 0.00 beta 40.41 0.00 beta 40.41 0.00 beta 42.07 0.00 beta 43.03 0.00 beta 43.03 0.00 beta 51.45 0.00 beta 58.01 0.00 beta 62.66 0.00 beta 67.59 0.00 beta 67.89 0.00 beta 67.89 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 = 0.873 kcal/mol ( 0.001391) vibrational contribution to enthalpy correction = 0.970 kcal/mol ( 0.001545) vibrational contribution to Entropy = 0.431 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 = 0.001545 kcal/mol ( 0.970 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001545 kcal/mol ( 0.970 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.431 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.431 cal/mol-k)
- original gas Energy = -1318.126390 (-827136.791 kcal/mol)
- original gas Enthalpy = -1318.121542 (-827133.749 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1318.121542 (-827133.749 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -1318.121542 (-827133.749 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000084 ( 52.947 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000084 ( 52.947 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000084 ( 52.947 cal/mol-k,delta= 0.000)
- original gas Free Energy = -1318.146699 (-827149.535 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1318.146699 (-827149.535 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -1318.146699 (-827149.535 kcal/mol, delta= -0.000)
- original sol Free Energy = -1318.268318 (-827225.852 kcal/mol)
- unadjusted DOS sol Free Energy = -1318.268318 (-827225.852 kcal/mol)
- model DOS sol Free Energy = -1318.268318 (-827225.852 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001547 kcal/mol ( 0.971 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001547 kcal/mol ( 0.971 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.439 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.439 cal/mol-k)
- original gas Energy = -1318.126390 (-827136.791 kcal/mol)
- original gas Enthalpy = -1318.121542 (-827133.749 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1318.121540 (-827133.748 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -1318.121540 (-827133.748 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000084 ( 52.947 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000084 ( 52.955 cal/mol-k,delta= 0.008)
- model DOS gas Entropy = 0.000084 ( 52.955 cal/mol-k,delta= 0.008)
- original gas Free Energy = -1318.146699 (-827149.535 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1318.146701 (-827149.536 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -1318.146701 (-827149.536 kcal/mol, delta= -0.001)
- original sol Free Energy = -1318.268318 (-827225.852 kcal/mol)
- unadjusted DOS sol Free Energy = -1318.268320 (-827225.853 kcal/mol)
- model DOS sol Free Energy = -1318.268320 (-827225.853 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001554 kcal/mol ( 0.975 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001554 kcal/mol ( 0.975 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.463 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.463 cal/mol-k)
- original gas Energy = -1318.126390 (-827136.791 kcal/mol)
- original gas Enthalpy = -1318.121542 (-827133.749 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1318.121534 (-827133.744 kcal/mol, delta= 0.005)
- model DOS gas Enthalpy = -1318.121534 (-827133.744 kcal/mol, delta= 0.005)
- original gas Entropy = 0.000084 ( 52.947 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000084 ( 52.979 cal/mol-k,delta= 0.032)
- model DOS gas Entropy = 0.000084 ( 52.979 cal/mol-k,delta= 0.032)
- original gas Free Energy = -1318.146699 (-827149.535 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1318.146706 (-827149.540 kcal/mol, delta= -0.004)
- model DOS gas Free Energy = -1318.146706 (-827149.540 kcal/mol, delta= -0.004)
- original sol Free Energy = -1318.268318 (-827225.852 kcal/mol)
- unadjusted DOS sol Free Energy = -1318.268325 (-827225.857 kcal/mol)
- model DOS sol Free Energy = -1318.268325 (-827225.857 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 20.263
2 0.000 20.263
3 0.000 2.590
4 0.000 2.590
5 0.000 10.927
6 611.040 3.368
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = YYXHRUSBEPGBCD-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
12697 92.411 90.532 87.716 0.000 87.716 AB + C --> AC + B "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe][N] mult{4} theory{pspw4} + [N+]=O theory{pspw4}"
11632 96.019 94.221 91.399 0.000 91.399 AB + C --> AC + B "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
4960 127.807 125.652 122.694 -17.367 105.327 AB + C --> AC + B "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
4942 102.043 100.230 97.429 -14.123 83.305 AB + C --> AC + B "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
4907 111.180 109.138 106.295 -13.863 92.432 AB + C --> AC + B "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe][N] mult{4} xc{pbe0} + [N+]=O xc{pbe0}"
4860 121.725 119.573 116.574 -17.242 99.332 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe][N] mult{4} xc{m06-2x} + [N+]=O xc{m06-2x}"
4851 104.047 102.170 99.366 -12.985 86.382 AB + C --> AC + B "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe][N] mult{4} xc{b3lyp} + [N+]=O xc{b3lyp}"
4827 119.419 117.534 114.733 -6.034 108.699 AB + C --> AC + B "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe][N] mult{4} xc{pbe} + [N+]=O xc{pbe}"
3372 96.016 94.885 89.375 0.000 89.375 AB + C --> AC + B "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
3371 112.180 110.241 107.427 -14.524 92.903 AB + C --> AC + B "[Fe+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
3370 126.480 124.325 121.367 -17.337 104.030 AB + C --> AC + B "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
3369 101.878 100.065 97.263 -14.153 83.110 AB + C --> AC + B "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
3368 128.946 127.149 124.315 -13.087 111.228 AB + C --> AC + B "[Fe+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Fe][N] mult{6} xc{pbe} + [N+]=O xc{pbe}"
3363 92.408 91.196 85.692 0.000 85.692 AB + C --> AC + B "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe][N] mult{4} theory{pspw4} + [N+]=O theory{pspw4}"
3362 111.164 109.121 106.278 -13.873 92.405 AB + C --> AC + B "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe][N] mult{4} xc{pbe0} + [N+]=O xc{pbe0}"
3361 121.643 119.491 116.492 -17.212 99.281 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe][N] mult{4} xc{m06-2x} + [N+]=O xc{m06-2x}"
3360 104.035 102.158 99.354 -12.975 86.379 AB + C --> AC + B "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe][N] mult{4} xc{b3lyp} + [N+]=O xc{b3lyp}"
3359 119.272 117.387 114.586 -6.124 108.463 AB + C --> AC + B "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe][N] mult{4} xc{pbe} + [N+]=O 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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