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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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 = [NH][N]F theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} are: 48095
Use id=% instead of esmiles to print other entries.
mformula = F1H1N2
iupac = fluorohydrazine
PubChem = 21071432
PubChem LCSS = 21071432
synonyms = 2-fluorohydrazine; LLLVXZXLTMTLQX-UHFFFAOYSA-N
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 = 48095
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-954463-2018-9-16-11:37:1 (download)
homo-restricted.cube-954463-2018-9-16-11:37:1 (download)
density.cube-954463-2018-9-16-11:37:1 (download)
image_resset: api/image_reset/48095
Calculation performed by Eric Bylaska - we29676.emsl.pnl.gov
Numbers of cpus used for calculation = 6
Calculation walltime = 1536.600000 seconds (0 days 0 hours 25 minutes 36 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 48095
iupac = fluorohydrazine
mformula = F1H1N2
inchi = InChI=1S/FHN2/c1-3-2/h2H
inchikey = LRUCGECXFWENDF-NSCUHMNNSA-N
esmiles = [NH][N]F 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 = -44.595551 Hartrees
enthalpy correct.= 0.023373 Hartrees
entropy = 59.388 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 1.660 kcal/mol
Honig cavity dispersion = 3.998 kcal/mol
ASA solvent accesible surface area = 159.906 Angstrom2
ASA solvent accesible volume = 152.082 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 4
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch N1 N2 1.19668
2 Stretch N1 H4 1.02188
3 Stretch N2 F3 1.47704
4 Bend N2 N1 H4 105.78128
5 Bend N1 N2 F3 108.14840
6 Dihedral F3 N2 N1 H4 179.75433
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 48095
iupac = fluorohydrazine
mformula = F1H1N2
InChI = InChI=1S/FHN2/c1-3-2/h2H
smiles = [NH][N]F
esmiles = [NH][N]F 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
---- ---- 0.97 eV
--- -- ---
----------
----------
---------- LUMO= -3.38 eV
HOMO= -7.61 eV ++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-30.43 eV ++++++++++
spin eig occ ---------------------------- restricted -7.61 2.00 restricted -9.07 2.00 restricted -9.14 2.00 restricted -12.14 2.00 restricted -12.52 2.00 restricted -13.50 2.00 restricted -17.53 2.00 restricted -27.02 2.00 restricted -30.43 2.00 restricted 0.97 0.00 restricted 0.75 0.00 restricted 0.55 0.00 restricted 0.55 0.00 restricted 0.13 0.00 restricted -0.66 0.00 restricted -1.55 0.00 restricted -3.38 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 12 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 6.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 6.00 0.00 6.00 50.00 6.00 0.00 6.00 100.00 6.00 0.00 6.00 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 = 12.083 kcal/mol ( 0.019255) vibrational contribution to enthalpy correction = 12.298 kcal/mol ( 0.019598) vibrational contribution to Entropy = 0.940 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 = 0.019598 kcal/mol ( 12.298 kcal/mol)
- model vibrational DOS enthalpy correction = 0.019598 kcal/mol ( 12.298 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.941 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.941 cal/mol-k)
- original gas Energy = -44.595551 (-27984.131 kcal/mol)
- original gas Enthalpy = -44.572178 (-27969.464 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -44.572178 (-27969.464 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -44.572178 (-27969.464 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000095 ( 59.388 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000095 ( 59.389 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000095 ( 59.389 cal/mol-k,delta= 0.001)
- original gas Free Energy = -44.600395 (-27987.170 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -44.600395 (-27987.170 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -44.600395 (-27987.170 kcal/mol, delta= -0.000)
- original sol Free Energy = -44.600395 (-27987.170 kcal/mol)
- unadjusted DOS sol Free Energy = -44.600395 (-27987.170 kcal/mol)
- model DOS sol Free Energy = -44.600395 (-27987.170 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.019603 kcal/mol ( 12.301 kcal/mol)
- model vibrational DOS enthalpy correction = 0.019603 kcal/mol ( 12.301 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 0.958 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 0.958 cal/mol-k)
- original gas Energy = -44.595551 (-27984.131 kcal/mol)
- original gas Enthalpy = -44.572178 (-27969.464 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -44.572173 (-27969.461 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -44.572173 (-27969.461 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000095 ( 59.388 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000095 ( 59.405 cal/mol-k,delta= 0.017)
- model DOS gas Entropy = 0.000095 ( 59.405 cal/mol-k,delta= 0.017)
- original gas Free Energy = -44.600395 (-27987.170 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -44.600399 (-27987.172 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -44.600399 (-27987.172 kcal/mol, delta= -0.002)
- original sol Free Energy = -44.600395 (-27987.170 kcal/mol)
- unadjusted DOS sol Free Energy = -44.600399 (-27987.172 kcal/mol)
- model DOS sol Free Energy = -44.600399 (-27987.172 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.019617 kcal/mol ( 12.310 kcal/mol)
- model vibrational DOS enthalpy correction = 0.019617 kcal/mol ( 12.310 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.012 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 1.012 cal/mol-k)
- original gas Energy = -44.595551 (-27984.131 kcal/mol)
- original gas Enthalpy = -44.572178 (-27969.464 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -44.572158 (-27969.451 kcal/mol, delta= 0.012)
- model DOS gas Enthalpy = -44.572158 (-27969.451 kcal/mol, delta= 0.012)
- original gas Entropy = 0.000095 ( 59.388 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000095 ( 59.459 cal/mol-k,delta= 0.071)
- model DOS gas Entropy = 0.000095 ( 59.459 cal/mol-k,delta= 0.071)
- original gas Free Energy = -44.600395 (-27987.170 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -44.600409 (-27987.179 kcal/mol, delta= -0.009)
- model DOS gas Free Energy = -44.600409 (-27987.179 kcal/mol, delta= -0.009)
- original sol Free Energy = -44.600395 (-27987.170 kcal/mol)
- unadjusted DOS sol Free Energy = -44.600409 (-27987.179 kcal/mol)
- model DOS sol Free Energy = -44.600409 (-27987.179 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.573
2 -0.000 0.195
3 -0.000 0.596
4 -0.000 0.113
5 -0.000 1.362
6 0.000 0.723
7 571.420 29.745
8 723.200 29.541
9 935.180 9.970
10 1259.390 10.151
11 1667.140 23.365
12 3299.620 13.664
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = LRUCGECXFWENDF-NSCUHMNNSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
19813 79.050 80.643 89.397 0.642 90.039 AB + CD --> CABD "N#N + F --> N=NF"
19812 79.050 80.643 89.397 0.642 90.039 AB + CD --> CABD "N#N + F --> N=NF"
2630 71.323 73.008 81.688 0.000 81.688 AB + CD --> CABD "N#N theory{pspw4} + F theory{pspw4} --> N=NF theory{pspw4}"
2629 71.323 73.008 81.688 0.000 81.688 AB + CD --> CABD "N#N theory{pspw4} + F theory{pspw4} --> N=NF theory{pspw4}"
1799 79.050 80.643 89.397 0.682 90.079 AB + CD --> CABD "N#N + F --> N=NF"
1798 79.050 80.643 89.397 0.682 90.079 AB + CD --> CABD "N#N + F --> N=NF"
1102 71.323 73.008 81.688 0.000 81.688 AB + CD --> CABD "N#N theory{pspw4} + F theory{pspw4} --> N=NF theory{pspw4}"
1069 79.050 80.643 89.397 0.682 90.079 AB + CD --> CABD "N#N + F --> N=NF"
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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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