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 = FC(C(F)(F)F)(N(=O)=O)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 75321
Use id=% instead of esmiles to print other entries.
mformula = C2F5N1O2
iupac = 1,1,1,2,2-pentafluoro-2-nitroethane
PubChem = 10149025
PubChem LCSS = 10149025
synonyms = perfluoronitroethane; SCHEMBL250462
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 = 75321
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-554237-2022-5-28-19:30:40 (download)
lumo-restricted.cube-554237-2022-5-28-19:30:40 (download)
mo_orbital_nwchemarrows.out-760477-2023-9-9-19:37:2 (download)
image_resset: api/image_reset/75321
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 1850.100000 seconds (0 days 0 hours 30 minutes 50 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 75321
iupac = 1,1,1,2,2-pentafluoro-2-nitroethane
mformula = C2F5N1O2
inchi = InChI=1S/C2F5NO2/c3-1(4,5)2(6,7)8(9)10
inchikey = NYAZEAIBIYGMKL-UHFFFAOYSA-N
esmiles = FC(C(F)(F)F)(N(=O)=O)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -780.776254 Hartrees
enthalpy correct.= 0.048143 Hartrees
entropy = 93.879 cal/mol-K
solvation energy = -0.777 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.153 kcal/mol
Honig cavity dispersion = 6.466 kcal/mol
ASA solvent accesible surface area = 258.633 Angstrom2
ASA solvent accesible volume = 248.895 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 10
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.21071
2 Stretch N2 O3 1.21072
3 Stretch N2 C4 1.56602
4 Stretch C4 F5 1.32554
5 Stretch C4 F6 1.32555
6 Stretch C4 C7 1.55414
7 Stretch C7 F8 1.33168
8 Stretch C7 F9 1.33356
9 Stretch C7 F10 1.33166
10 Bend O1 N2 O3 128.79484
11 Bend O1 N2 C4 115.59834
12 Bend O3 N2 C4 115.59816
13 Bend N2 C4 F5 107.91307
14 Bend N2 C4 F6 107.91275
15 Bend N2 C4 C7 110.42683
16 Bend F5 C4 F6 110.56214
17 Bend F5 C4 C7 109.99217
18 Bend F6 C4 C7 109.99001
19 Bend C4 C7 F8 110.18096
20 Bend C4 C7 F9 108.70617
21 Bend C4 C7 F10 110.18357
22 Bend F8 C7 F9 109.23004
23 Bend F8 C7 F10 109.28643
24 Bend F9 C7 F10 109.23216
25 Dihedral O1 N2 C4 F5 30.74438
26 Dihedral O1 N2 C4 F6 150.24312
27 Dihedral O1 N2 C4 C7 -89.50767
28 Dihedral N2 C4 C7 F8 60.33345
29 Dihedral N2 C4 C7 F9 179.99845
30 Dihedral N2 C4 C7 F10 -60.33239
31 Dihedral O3 N2 C4 F5 -150.23081
32 Dihedral O3 N2 C4 F6 -30.73207
33 Dihedral O3 N2 C4 C7 89.51714
34 Dihedral F5 C4 C7 F8 -58.66293
35 Dihedral F5 C4 C7 F9 61.00207
36 Dihedral F5 C4 C7 F10 -179.32878
37 Dihedral F6 C4 C7 F8 179.32809
38 Dihedral F6 C4 C7 F9 -61.00691
39 Dihedral F6 C4 C7 F10 58.66224
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 75321
iupac = 1,1,1,2,2-pentafluoro-2-nitroethane
mformula = C2F5N1O2
InChI = InChI=1S/C2F5NO2/c3-1(4,5)2(6,7)8(9)10
smiles = FC(C(F)(F)F)(N(=O)=O)F
esmiles = FC(C(F)(F)F)(N(=O)=O)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.44 eV
----------
---- ----
---- ----
--- -- ---
---- ----
6 - - - -
---- ----
----------
----------
---- ----
--- -- ---
- - - - --
6 - - - -
6 - - - -
7 - - - -
-- -- -- -
-- -- -- -
-- -- -- -
-- -- -- -
----------
---- ----
--- -- ---
-- -- -- -
--- -- ---
----------
6 - - - -
10 - - - -
8 - - - -
11 - - - -
7 - - - -
7 - - - -
---------- LUMO= -3.63 eV
HOMO= -9.88 eV +++ ++ +++
+++ ++ +++
7 + + + +
+++ ++ +++
+ + + + ++
++++++++++
++++++++++
++++++++++
++ ++ ++ +
-37.44 eV ++++ ++++
spin eig occ ---------------------------- restricted -37.44 2.00 restricted -36.74 2.00 restricted -35.27 2.00 restricted -35.15 2.00 restricted -34.83 2.00 restricted -34.80 2.00 restricted -30.86 2.00 restricted -23.50 2.00 restricted -21.07 2.00 restricted -19.20 2.00 restricted -18.30 2.00 restricted -17.91 2.00 restricted -17.63 2.00 restricted -17.18 2.00 restricted -17.09 2.00 restricted -15.96 2.00 restricted -15.67 2.00 restricted -14.51 2.00 restricted -14.18 2.00 restricted -14.12 2.00 restricted -13.87 2.00 restricted -13.76 2.00 restricted -13.33 2.00 restricted -13.04 2.00 restricted -12.83 2.00 restricted -12.48 2.00 restricted -11.92 2.00 restricted -10.33 2.00 restricted -9.96 2.00 restricted -9.88 2.00 restricted -3.63 0.00 restricted 0.12 0.00 restricted 0.60 0.00 restricted 0.66 0.00 restricted 0.91 0.00 restricted 1.07 0.00 restricted 1.99 0.00 restricted 2.13 0.00 restricted 2.19 0.00 restricted 2.24 0.00 restricted 2.57 0.00 restricted 2.58 0.00 restricted 3.08 0.00 restricted 3.57 0.00 restricted 4.23 0.00 restricted 4.49 0.00 restricted 4.62 0.00 restricted 4.72 0.00 restricted 4.80 0.00 restricted 5.00 0.00 restricted 5.31 0.00 restricted 5.77 0.00 restricted 5.83 0.00 restricted 6.22 0.00 restricted 6.24 0.00 restricted 6.38 0.00 restricted 7.04 0.00 restricted 7.11 0.00 restricted 7.87 0.00 restricted 7.95 0.00 restricted 8.00 0.00 restricted 8.29 0.00 restricted 8.54 0.00 restricted 8.57 0.00 restricted 8.64 0.00 restricted 8.79 0.00 restricted 8.80 0.00 restricted 9.27 0.00 restricted 9.41 0.00 restricted 9.43 0.00 restricted 9.69 0.00 restricted 10.05 0.00 restricted 10.39 0.00 restricted 10.65 0.00 restricted 10.82 0.00 restricted 11.22 0.00 restricted 11.57 0.00 restricted 11.92 0.00 restricted 12.16 0.00 restricted 12.62 0.00 restricted 14.56 0.00 restricted 15.59 0.00 restricted 16.34 0.00 restricted 16.49 0.00 restricted 17.17 0.00 restricted 17.57 0.00 restricted 18.10 0.00 restricted 18.14 0.00 restricted 19.82 0.00 restricted 20.50 0.00 restricted 20.82 0.00 restricted 21.89 0.00 restricted 23.13 0.00 restricted 24.29 0.00 restricted 25.96 0.00 restricted 26.75 0.00 restricted 26.87 0.00 restricted 27.59 0.00 restricted 27.94 0.00 restricted 28.45 0.00 restricted 28.86 0.00 restricted 29.93 0.00 restricted 30.05 0.00 restricted 30.37 0.00 restricted 30.54 0.00 restricted 31.46 0.00 restricted 32.23 0.00 restricted 32.94 0.00 restricted 33.10 0.00 restricted 34.12 0.00 restricted 34.40 0.00 restricted 34.43 0.00 restricted 35.23 0.00 restricted 35.46 0.00 restricted 35.61 0.00 restricted 35.93 0.00 restricted 36.11 0.00 restricted 36.57 0.00 restricted 36.79 0.00 restricted 36.80 0.00 restricted 37.25 0.00 restricted 37.83 0.00 restricted 38.23 0.00 restricted 38.60 0.00 restricted 38.79 0.00 restricted 39.50 0.00 restricted 39.55 0.00 restricted 39.60 0.00 restricted 40.22 0.00 restricted 40.75 0.00 restricted 41.13 0.00 restricted 41.56 0.00 restricted 41.94 0.00 restricted 42.59 0.00 restricted 43.56 0.00 restricted 44.52 0.00 restricted 44.85 0.00 restricted 45.98 0.00 restricted 46.64 0.00 restricted 47.93 0.00 restricted 49.62 0.00 restricted 52.72 0.00 restricted 52.90 0.00 restricted 53.85 0.00 restricted 54.36 0.00 restricted 54.44 0.00 restricted 54.74 0.00 restricted 55.11 0.00 restricted 55.62 0.00 restricted 55.92 0.00 restricted 57.13 0.00 restricted 59.34 0.00 restricted 59.35 0.00 restricted 59.67 0.00 restricted 60.68 0.00 restricted 61.76 0.00 restricted 63.17 0.00 restricted 63.81 0.00 restricted 65.34 0.00 restricted 67.44 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 30 Total number of negative frequencies = 0 Number of lowest frequencies = 9 (frequency threshold = 500 ) Exact dos norm = 24.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 24.01 9.00 24.00 50.00 23.71 8.71 24.00 100.00 23.32 8.32 24.00 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 = 24.155 kcal/mol ( 0.038493) vibrational contribution to enthalpy correction = 27.841 kcal/mol ( 0.044368) vibrational contribution to Entropy = 23.520 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 = 0.044370 kcal/mol ( 27.843 kcal/mol)
- model vibrational DOS enthalpy correction = 0.044355 kcal/mol ( 27.833 kcal/mol)
- vibrational DOS Entropy = 0.000038 ( 23.619 cal/mol-k)
- model vibrational DOS Entropy = 0.000038 ( 23.587 cal/mol-k)
- original gas Energy = -780.776254 (-489944.492 kcal/mol)
- original gas Enthalpy = -780.728111 (-489914.282 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -780.728109 (-489914.281 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -780.728124 (-489914.291 kcal/mol, delta= -0.008)
- original gas Entropy = 0.000150 ( 93.879 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000150 ( 93.979 cal/mol-k,delta= 0.100)
- model DOS gas Entropy = 0.000150 ( 93.946 cal/mol-k,delta= 0.067)
- original gas Free Energy = -780.772716 (-489942.272 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -780.772761 (-489942.301 kcal/mol, delta= -0.028)
- model DOS gas Free Energy = -780.772761 (-489942.301 kcal/mol, delta= -0.028)
- original sol Free Energy = -780.773954 (-489943.049 kcal/mol)
- unadjusted DOS sol Free Energy = -780.773999 (-489943.078 kcal/mol)
- model DOS sol Free Energy = -780.773999 (-489943.077 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.044179 kcal/mol ( 27.723 kcal/mol)
- model vibrational DOS enthalpy correction = 0.044495 kcal/mol ( 27.921 kcal/mol)
- vibrational DOS Entropy = 0.000038 ( 23.542 cal/mol-k)
- model vibrational DOS Entropy = 0.000039 ( 24.226 cal/mol-k)
- original gas Energy = -780.776254 (-489944.492 kcal/mol)
- original gas Enthalpy = -780.728111 (-489914.282 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -780.728300 (-489914.401 kcal/mol, delta= -0.119)
- model DOS gas Enthalpy = -780.727984 (-489914.202 kcal/mol, delta= 0.080)
- original gas Entropy = 0.000150 ( 93.879 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000150 ( 93.901 cal/mol-k,delta= 0.022)
- model DOS gas Entropy = 0.000151 ( 94.585 cal/mol-k,delta= 0.706)
- original gas Free Energy = -780.772716 (-489942.272 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -780.772915 (-489942.397 kcal/mol, delta= -0.125)
- model DOS gas Free Energy = -780.772924 (-489942.403 kcal/mol, delta= -0.131)
- original sol Free Energy = -780.773954 (-489943.049 kcal/mol)
- unadjusted DOS sol Free Energy = -780.774153 (-489943.174 kcal/mol)
- model DOS sol Free Energy = -780.774162 (-489943.180 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.043963 kcal/mol ( 27.587 kcal/mol)
- model vibrational DOS enthalpy correction = 0.044705 kcal/mol ( 28.053 kcal/mol)
- vibrational DOS Entropy = 0.000035 ( 21.916 cal/mol-k)
- model vibrational DOS Entropy = 0.000037 ( 23.422 cal/mol-k)
- original gas Energy = -780.776254 (-489944.492 kcal/mol)
- original gas Enthalpy = -780.728111 (-489914.282 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -780.728516 (-489914.537 kcal/mol, delta= -0.254)
- model DOS gas Enthalpy = -780.727774 (-489914.071 kcal/mol, delta= 0.211)
- original gas Entropy = 0.000150 ( 93.879 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000147 ( 92.275 cal/mol-k,delta= -1.604)
- model DOS gas Entropy = 0.000149 ( 93.782 cal/mol-k,delta= -0.097)
- original gas Free Energy = -780.772716 (-489942.272 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -780.772359 (-489942.049 kcal/mol, delta= 0.224)
- model DOS gas Free Energy = -780.772333 (-489942.032 kcal/mol, delta= 0.240)
- original sol Free Energy = -780.773954 (-489943.049 kcal/mol)
- unadjusted DOS sol Free Energy = -780.773597 (-489942.826 kcal/mol)
- model DOS sol Free Energy = -780.773571 (-489942.809 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.742
2 0.000 0.178
3 0.000 0.027
4 0.000 0.012
5 0.000 0.169
6 0.000 0.413
7 42.430 0.043
8 66.250 0.545
9 152.850 0.446
10 212.140 0.452
11 281.490 0.360
12 283.080 0.072
13 347.250 0.008
14 373.900 0.281
15 375.670 0.353
16 517.040 0.534
17 530.890 1.247
18 588.040 5.224
19 604.690 0.002
20 728.680 5.054
21 751.370 2.451
22 835.790 11.508
23 990.870 16.283
24 1145.840 44.220
25 1216.000 40.479
26 1219.130 28.834
27 1264.950 27.655
28 1321.720 28.924
29 1392.680 4.449
30 1661.990 79.035
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = NYAZEAIBIYGMKL-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21365 -59.343 -57.563 -44.714 0.819 -43.894 AB + CD --> CABD "O=N(=O)F + F/C(F)=C(F)/F --> O=N(=O)C(F)(F)C(F)(F)F"
21364 -59.343 -57.563 -44.714 0.819 -43.894 AB + CD --> CABD "O=N(=O)F + F/C(F)=C(F)/F --> O=N(=O)C(F)(F)C(F)(F)F"
12859 -61.303 -59.524 -46.671 0.819 -45.852 AB + CD --> CABD "O=N(=O)F + F/C(F)=C(F)\F --> O=N(=O)C(F)(F)C(F)(F)F"
12858 -61.303 -59.524 -46.671 0.819 -45.852 AB + CD --> CABD "O=N(=O)F + F/C(F)=C(F)\F --> O=N(=O)C(F)(F)C(F)(F)F"
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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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