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 = ClC(ON(=O)=O)(Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 79934
Use id=% instead of esmiles to print other entries.
mformula = C1Cl3N1O3
iupac = trichloromethyl nitrate
PubChem = 129645428
PubChem LCSS = 129645428
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 = 79934
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-111794-2024-4-27-3:37:2 (download)
lumo-restricted.cube-111794-2024-4-27-3:37:2 (download)
dft-b3lyp-184040.cosmo.xyz-111794-2024-4-27-3:37:2 (download)
mo_orbital_nwchemarrows-2024-6-21-22-25-184652.out-944359-2024-6-21-16:37:1 (download)
image_resset: api/image_reset/79934
Calculation performed by Eric Bylaska - arrow17.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 3951.800000 seconds (0 days 1 hours 5 minutes 51 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 79934
iupac = trichloromethyl nitrate
mformula = C1Cl3N1O3
inchi = InChI=1S/CCl3NO3/c2-1(3,4)8-5(6)7
inchikey = DZBVAPMFRAEMFF-UHFFFAOYSA-N
esmiles = ClC(ON(=O)=O)(Cl)Cl 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 = -1699.141849 Hartrees
enthalpy correct.= 0.033366 Hartrees
entropy = 92.174 cal/mol-K
solvation energy = -0.476 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.254 kcal/mol
Honig cavity dispersion = 6.971 kcal/mol
ASA solvent accesible surface area = 278.856 Angstrom2
ASA solvent accesible volume = 284.832 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 8
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.18347
2 Stretch N2 O3 1.18528
3 Stretch O4 C5 1.37902
4 Stretch C5 Cl6 1.79922
5 Stretch C5 Cl7 1.79923
6 Stretch C5 Cl8 1.79222
7 Bend O1 N2 O3 134.08443
8 Bend O4 C5 Cl6 112.81361
9 Bend O4 C5 Cl7 112.81668
10 Bend O4 C5 Cl8 102.95838
11 Bend Cl6 C5 Cl7 109.65846
12 Bend Cl6 C5 Cl8 109.15766
13 Bend Cl7 C5 Cl8 109.15582
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 79934
iupac = trichloromethyl nitrate
mformula = C1Cl3N1O3
InChI = InChI=1S/CCl3NO3/c2-1(3,4)8-5(6)7
smiles = ClC(ON(=O)=O)(Cl)Cl
esmiles = ClC(ON(=O)=O)(Cl)Cl 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
--- -- --- 67.78 eV
--- -- ---
6 - - - -
7 - - - -
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---- ----
---- ----
---- ----
---- ----
-- -- -- -
----------
---- ----
--- -- ---
--- -- ---
6 - - - -
-- -- -- -
--- -- ---
-- -- -- -
----------
--- -- ---
--- -- ---
--- -- ---
12 - - - -
6 - - - -
6 - - - -
7 - - - -
10 - - - -
9 - - - -
--- -- ---
--- -- --- LUMO= -3.28 eV
HOMO= -8.86 eV ++ ++ ++ +
6 + + + +
++++++++++
+++ ++ +++
+++ ++ +++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
-36.57 eV ++++++++++
spin eig occ ---------------------------- restricted -36.57 2.00 restricted -32.11 2.00 restricted -30.86 2.00 restricted -25.53 2.00 restricted -23.48 2.00 restricted -23.38 2.00 restricted -20.64 2.00 restricted -17.93 2.00 restricted -17.10 2.00 restricted -16.59 2.00 restricted -16.31 2.00 restricted -14.43 2.00 restricted -14.23 2.00 restricted -13.24 2.00 restricted -11.17 2.00 restricted -11.03 2.00 restricted -10.79 2.00 restricted -10.62 2.00 restricted -10.11 2.00 restricted -9.98 2.00 restricted -9.75 2.00 restricted -9.22 2.00 restricted -9.15 2.00 restricted -8.86 2.00 restricted -3.28 0.00 restricted -2.41 0.00 restricted -1.82 0.00 restricted -0.33 0.00 restricted -0.30 0.00 restricted 0.32 0.00 restricted 1.03 0.00 restricted 1.11 0.00 restricted 1.17 0.00 restricted 1.90 0.00 restricted 2.01 0.00 restricted 2.07 0.00 restricted 2.27 0.00 restricted 2.50 0.00 restricted 2.68 0.00 restricted 2.99 0.00 restricted 3.24 0.00 restricted 3.28 0.00 restricted 3.32 0.00 restricted 3.41 0.00 restricted 3.75 0.00 restricted 3.96 0.00 restricted 4.27 0.00 restricted 4.66 0.00 restricted 4.83 0.00 restricted 5.30 0.00 restricted 5.99 0.00 restricted 6.50 0.00 restricted 6.63 0.00 restricted 6.80 0.00 restricted 6.87 0.00 restricted 7.08 0.00 restricted 7.32 0.00 restricted 8.01 0.00 restricted 8.12 0.00 restricted 8.43 0.00 restricted 9.10 0.00 restricted 9.13 0.00 restricted 9.26 0.00 restricted 9.92 0.00 restricted 10.38 0.00 restricted 10.75 0.00 restricted 11.05 0.00 restricted 11.21 0.00 restricted 11.46 0.00 restricted 11.55 0.00 restricted 11.67 0.00 restricted 11.67 0.00 restricted 11.78 0.00 restricted 11.95 0.00 restricted 12.14 0.00 restricted 12.50 0.00 restricted 12.77 0.00 restricted 12.93 0.00 restricted 13.10 0.00 restricted 13.15 0.00 restricted 14.59 0.00 restricted 14.71 0.00 restricted 14.83 0.00 restricted 16.19 0.00 restricted 17.40 0.00 restricted 17.64 0.00 restricted 18.17 0.00 restricted 19.02 0.00 restricted 19.77 0.00 restricted 20.01 0.00 restricted 22.21 0.00 restricted 22.73 0.00 restricted 23.43 0.00 restricted 23.87 0.00 restricted 24.55 0.00 restricted 24.75 0.00 restricted 25.92 0.00 restricted 26.48 0.00 restricted 27.16 0.00 restricted 27.60 0.00 restricted 27.90 0.00 restricted 28.67 0.00 restricted 28.73 0.00 restricted 29.35 0.00 restricted 29.54 0.00 restricted 29.56 0.00 restricted 30.12 0.00 restricted 30.77 0.00 restricted 31.45 0.00 restricted 32.29 0.00 restricted 32.75 0.00 restricted 33.47 0.00 restricted 34.28 0.00 restricted 34.88 0.00 restricted 35.60 0.00 restricted 37.49 0.00 restricted 39.30 0.00 restricted 39.84 0.00 restricted 40.50 0.00 restricted 40.91 0.00 restricted 43.59 0.00 restricted 44.22 0.00 restricted 46.23 0.00 restricted 46.86 0.00 restricted 48.89 0.00 restricted 49.46 0.00 restricted 49.72 0.00 restricted 50.48 0.00 restricted 55.84 0.00 restricted 58.51 0.00 restricted 60.61 0.00 restricted 60.64 0.00 restricted 61.01 0.00 restricted 61.35 0.00 restricted 61.55 0.00 restricted 61.70 0.00 restricted 62.07 0.00 restricted 62.78 0.00 restricted 63.83 0.00 restricted 63.96 0.00 restricted 64.10 0.00 restricted 64.43 0.00 restricted 64.50 0.00 restricted 64.83 0.00 restricted 65.56 0.00 restricted 66.44 0.00 restricted 67.10 0.00 restricted 67.69 0.00 restricted 67.78 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 24 Total number of negative frequencies = 0 Number of lowest frequencies = 9 (frequency threshold = 500 ) Exact dos norm = 18.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 18.00 9.00 18.00 50.00 17.88 8.88 18.00 100.00 17.50 8.50 18.00 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 = 15.191 kcal/mol ( 0.024208) vibrational contribution to enthalpy correction = 18.569 kcal/mol ( 0.029591) vibrational contribution to Entropy = 20.840 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 = 0.029593 kcal/mol ( 18.570 kcal/mol)
- model vibrational DOS enthalpy correction = 0.029593 kcal/mol ( 18.570 kcal/mol)
- vibrational DOS Entropy = 0.000033 ( 20.889 cal/mol-k)
- model vibrational DOS Entropy = 0.000033 ( 20.889 cal/mol-k)
- original gas Energy = -1699.141849 (-1066227.600 kcal/mol)
- original gas Enthalpy = -1699.108483 (-1066206.662 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1699.108482 (-1066206.661 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -1699.108481 (-1066206.661 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000147 ( 92.174 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000147 ( 92.223 cal/mol-k,delta= 0.049)
- model DOS gas Entropy = 0.000147 ( 92.223 cal/mol-k,delta= 0.049)
- original gas Free Energy = -1699.152278 (-1066234.144 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1699.152300 (-1066234.157 kcal/mol, delta= -0.013)
- model DOS gas Free Energy = -1699.152300 (-1066234.157 kcal/mol, delta= -0.013)
- original sol Free Energy = -1699.153036 (-1066234.620 kcal/mol)
- unadjusted DOS sol Free Energy = -1699.153058 (-1066234.633 kcal/mol)
- model DOS sol Free Energy = -1699.153058 (-1066234.633 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.029543 kcal/mol ( 18.538 kcal/mol)
- model vibrational DOS enthalpy correction = 0.029670 kcal/mol ( 18.618 kcal/mol)
- vibrational DOS Entropy = 0.000034 ( 21.577 cal/mol-k)
- model vibrational DOS Entropy = 0.000035 ( 21.839 cal/mol-k)
- original gas Energy = -1699.141849 (-1066227.600 kcal/mol)
- original gas Enthalpy = -1699.108483 (-1066206.662 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1699.108532 (-1066206.693 kcal/mol, delta= -0.031)
- model DOS gas Enthalpy = -1699.108404 (-1066206.613 kcal/mol, delta= 0.050)
- original gas Entropy = 0.000147 ( 92.174 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000148 ( 92.911 cal/mol-k,delta= 0.737)
- model DOS gas Entropy = 0.000148 ( 93.173 cal/mol-k,delta= 0.999)
- original gas Free Energy = -1699.152278 (-1066234.144 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1699.152677 (-1066234.394 kcal/mol, delta= -0.250)
- model DOS gas Free Energy = -1699.152674 (-1066234.392 kcal/mol, delta= -0.248)
- original sol Free Energy = -1699.153036 (-1066234.620 kcal/mol)
- unadjusted DOS sol Free Energy = -1699.153435 (-1066234.870 kcal/mol)
- model DOS sol Free Energy = -1699.153432 (-1066234.868 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.029332 kcal/mol ( 18.406 kcal/mol)
- model vibrational DOS enthalpy correction = 0.029876 kcal/mol ( 18.747 kcal/mol)
- vibrational DOS Entropy = 0.000033 ( 20.960 cal/mol-k)
- model vibrational DOS Entropy = 0.000035 ( 22.061 cal/mol-k)
- original gas Energy = -1699.141849 (-1066227.600 kcal/mol)
- original gas Enthalpy = -1699.108483 (-1066206.662 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1699.108743 (-1066206.825 kcal/mol, delta= -0.163)
- model DOS gas Enthalpy = -1699.108199 (-1066206.484 kcal/mol, delta= 0.179)
- original gas Entropy = 0.000147 ( 92.174 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000147 ( 92.293 cal/mol-k,delta= 0.119)
- model DOS gas Entropy = 0.000149 ( 93.394 cal/mol-k,delta= 1.220)
- original gas Free Energy = -1699.152278 (-1066234.144 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1699.152594 (-1066234.342 kcal/mol, delta= -0.198)
- model DOS gas Free Energy = -1699.152574 (-1066234.329 kcal/mol, delta= -0.185)
- original sol Free Energy = -1699.153036 (-1066234.620 kcal/mol)
- unadjusted DOS sol Free Energy = -1699.153353 (-1066234.818 kcal/mol)
- model DOS sol Free Energy = -1699.153332 (-1066234.805 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.049
2 -0.000 0.034
3 -0.000 0.006
4 -0.000 0.002
5 0.000 0.010
6 0.000 0.022
7 62.620 0.007
8 114.920 0.047
9 141.470 0.114
10 216.390 3.806
11 244.960 0.007
12 274.980 2.581
13 319.250 1.216
14 386.270 0.251
15 414.360 3.111
16 568.520 11.480
17 633.280 2.118
18 732.590 1.277
19 757.150 31.971
20 770.010 59.619
21 835.030 13.979
22 1006.570 25.510
23 1348.240 27.124
24 1804.630 55.658
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DZBVAPMFRAEMFF-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
18221 -1.912 -2.166 -2.610 1.379 -1.231 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{blyp} + CON(=O)=O xc{blyp} --> O=N(=O)OC(Cl)(Cl)Cl xc{blyp} + CCl xc{blyp}"
18220 -1.912 -2.166 -2.610 1.379 -1.231 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{blyp} + CON(=O)=O xc{blyp} --> O=N(=O)OC(Cl)(Cl)Cl xc{blyp} + CCl xc{blyp}"
18219 -1.912 -2.166 -2.610 1.379 -1.231 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{blyp} + CON(=O)=O xc{blyp} --> O=N(=O)OC(Cl)(Cl)Cl xc{blyp} + CCl xc{blyp}"
18218 -1.912 -2.166 -2.610 1.379 -1.231 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{blyp} + CON(=O)=O xc{blyp} --> O=N(=O)OC(Cl)(Cl)Cl xc{blyp} + CCl xc{blyp}"
18216 0.199 -0.100 0.189 1.785 1.975 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{m06-2x} + CON(=O)=O xc{m06-2x} --> O=N(=O)OC(Cl)(Cl)Cl xc{m06-2x} + CCl xc{m06-2x}"
18215 0.199 -0.100 0.189 1.785 1.975 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{m06-2x} + CON(=O)=O xc{m06-2x} --> O=N(=O)OC(Cl)(Cl)Cl xc{m06-2x} + CCl xc{m06-2x}"
18214 0.199 -0.100 0.189 1.785 1.975 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{m06-2x} + CON(=O)=O xc{m06-2x} --> O=N(=O)OC(Cl)(Cl)Cl xc{m06-2x} + CCl xc{m06-2x}"
18213 0.199 -0.100 0.189 1.785 1.975 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{m06-2x} + CON(=O)=O xc{m06-2x} --> O=N(=O)OC(Cl)(Cl)Cl xc{m06-2x} + CCl xc{m06-2x}"
18212 9.722 11.012 14.584 -15.579 -0.995 AC + BD --> A + B + CD "C(Cl)(Cl)(Cl)Cl + nitrate ^{-1} --> ClC([O]=[N](=O)=O)(Cl)Cl + [Cl] ^{-1}"
7812 7.048 8.340 11.852 -13.138 -1.286 AC + BD --> A + B + CD "C(Cl)(Cl)(Cl)Cl + nitrate ^{-1} --> ClC([O]=[N](=O)=O)(Cl)Cl + [Cl] ^{-1}"
208 7.048 8.341 11.858 -13.138 -1.280 AB + C --> AC + B "ClC(Cl)(Cl)Cl + O=N(=O)[O-] --> [Cl-] + O=N(=O)OC(Cl)(Cl)Cl"
115 7.047 8.339 11.847 -13.089 -1.242 AB + C --> AC + B "ClC(Cl)(Cl)Cl + O=N(=O)[O-] --> O=N(=O)OC(Cl)(Cl)Cl + [Cl-]"
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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
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findreplace: old text | new text :findreplace
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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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