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(Br)(Cl)Cl theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} basisHZ{aug-cc-pVTZ} are: 52849
Use id=% instead of esmiles to print other entries.
mformula = Br1C1Cl3
iupac = bromo(trichloro)methane
PubChem = 6383
PubChem LCSS = 6383
cas = 75-62-7
synonyms = BROMOTRICHLOROMETHANE; 75-62-7; Methane, bromotrichloro-; Trichlorobromomethane; bromo(trichloro)methane; Carbon bromotrichloride; Monobromotrichloromethane; Carbon trichlorobromide; Trichloromethyl bromide; CBrCl3; Caswell No. 118; UNII-IKJ30QXM63; CCl3Br; CCRIS 2393; Bromo-trichloro-methane; HSDB 5208; NSC 8017; EINECS 200-886-0; EPA Pesticide Chemical Code 008708; Bromotrichloromethane, 99%; BRN 1732543; IKJ30QXM63; XNNQFQFUQLJSQT-UHFFFAOYSA-N; DSSTox_CID_3930; DSSTox_RID_77233; DSSTox_GSID_23930; CAS-75-62-7; BrCCl3; bromo trichloromethane; bromotrichloro methane; WLN: GXGGE; ACMC-1BK0G; 4-01-00-00077 (Beilstein Handbook Reference); KSC492O8J; SCHEMBL109417; CHEMBL160802; DTXSID7023930; CTK3J2784; KS-00000XBH; NSC8017; ACT03384; NSC-8017; ZX-AT019878; Tox21_202292; Tox21_303534; 8232AF; ANW-36642; BR1357; MFCD00000783; SBB061489; ZINC43426944; AKOS015833938; MCULE-5354639523; OR43546; RTR-033646; TRA0074903; NCGC00249206-01; NCGC00257422-01; NCGC00259841-01; AS-57509; CC-25245; LS-90002; AB1010933; TR-033646; B0662; FT-0623266; ST51047493; C-35326; J-519951; Q23780617
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 = 52849
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-287203-2020-3-24-14:37:2 (download)
homo-restricted.cube-287203-2020-3-24-14:37:2 (download)
cosmo.xyz-287203-2020-3-24-14:37:2 (download)
mo_orbital_nwchemarrows-2025-4-21-18-53-188552.out-348316-2025-4-23-19:37:39 (download)
image_resset: api/image_reset/52849
Calculation performed by Eric Bylaska - we17661.emsl.pnl.gov
Numbers of cpus used for calculation = 8
Calculation walltime = 9246.900000 seconds (0 days 2 hours 34 minutes 6 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 52849
iupac = bromo(trichloro)methane
mformula = Br1C1Cl3
inchi = InChI=1S/CBrCl3/c2-1(3,4)5
inchikey = XNNQFQFUQLJSQT-UHFFFAOYSA-N
esmiles = ClC(Br)(Cl)Cl theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} basisHZ{aug-cc-pVTZ}
calculation_type = ovc
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -3991.949530 Hartrees
enthalpy correct.= 0.015339 Hartrees
entropy = 82.398 cal/mol-K
solvation energy = 0.112 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.122 kcal/mol
Honig cavity dispersion = 6.309 kcal/mol
ASA solvent accesible surface area = 252.350 Angstrom2
ASA solvent accesible volume = 267.316 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 5
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 Cl2 1.78704
2 Stretch C1 Cl3 1.78708
3 Stretch C1 Cl4 1.78705
4 Stretch C1 Br5 1.96503
5 Bend Cl2 C1 Cl3 109.58496
6 Bend Cl2 C1 Cl4 109.58591
7 Bend Cl2 C1 Br5 109.35689
8 Bend Cl3 C1 Cl4 109.58541
9 Bend Cl3 C1 Br5 109.35654
10 Bend Cl4 C1 Br5 109.35689
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 52849
iupac = bromo(trichloro)methane
mformula = Br1C1Cl3
InChI = InChI=1S/CBrCl3/c2-1(3,4)5
smiles = ClC(Br)(Cl)Cl
esmiles = ClC(Br)(Cl)Cl theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} basisHZ{aug-cc-pVTZ}
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 66.95 eV
----------
6 - - - -
--- -- ---
6 - - - -
----------
----------
6 - - - -
-- -- -- -
----------
--- -- ---
----------
----------
---- ----
---- ----
---- ----
---- ----
--- -- ---
---- ----
-- -- -- -
-- -- -- -
----------
- - - - --
-- -- -- -
- - - - --
7 - - - -
9 - - - -
-- -- -- -
- - - - --
7 - - - -
8 - - - -
-- -- -- -
--- -- ---
---------- LUMO= -3.27 eV
HOMO= -7.45 eV ++ ++ ++ +
++ ++ ++ +
+++ ++ +++
++++++++++
+++ ++ +++
-24.23 eV ++++++++++
spin eig occ ---------------------------- restricted -24.23 2.00 restricted -21.37 2.00 restricted -21.37 2.00 restricted -20.30 2.00 restricted -15.71 2.00 restricted -12.46 2.00 restricted -12.46 2.00 restricted -12.17 2.00 restricted -9.10 2.00 restricted -9.10 2.00 restricted -8.49 2.00 restricted -8.49 2.00 restricted -8.40 2.00 restricted -7.71 2.00 restricted -7.45 2.00 restricted -7.45 2.00 restricted -3.27 0.00 restricted -1.94 0.00 restricted -1.51 0.00 restricted -1.51 0.00 restricted -0.21 0.00 restricted 0.63 0.00 restricted 0.73 0.00 restricted 0.73 0.00 restricted 1.58 0.00 restricted 1.58 0.00 restricted 1.78 0.00 restricted 1.88 0.00 restricted 1.89 0.00 restricted 2.45 0.00 restricted 2.68 0.00 restricted 2.68 0.00 restricted 2.95 0.00 restricted 2.95 0.00 restricted 3.03 0.00 restricted 3.08 0.00 restricted 3.42 0.00 restricted 3.52 0.00 restricted 3.52 0.00 restricted 4.86 0.00 restricted 4.86 0.00 restricted 5.66 0.00 restricted 5.91 0.00 restricted 5.91 0.00 restricted 6.51 0.00 restricted 7.08 0.00 restricted 7.55 0.00 restricted 7.55 0.00 restricted 8.54 0.00 restricted 8.55 0.00 restricted 8.95 0.00 restricted 9.60 0.00 restricted 10.02 0.00 restricted 10.03 0.00 restricted 10.13 0.00 restricted 10.17 0.00 restricted 10.17 0.00 restricted 10.53 0.00 restricted 10.85 0.00 restricted 10.85 0.00 restricted 10.99 0.00 restricted 11.01 0.00 restricted 11.66 0.00 restricted 11.66 0.00 restricted 12.15 0.00 restricted 12.15 0.00 restricted 12.61 0.00 restricted 13.19 0.00 restricted 13.19 0.00 restricted 15.35 0.00 restricted 15.35 0.00 restricted 15.60 0.00 restricted 15.60 0.00 restricted 16.07 0.00 restricted 16.20 0.00 restricted 16.20 0.00 restricted 16.22 0.00 restricted 17.05 0.00 restricted 18.74 0.00 restricted 19.55 0.00 restricted 19.55 0.00 restricted 19.87 0.00 restricted 20.02 0.00 restricted 21.88 0.00 restricted 21.94 0.00 restricted 21.94 0.00 restricted 22.80 0.00 restricted 24.32 0.00 restricted 24.32 0.00 restricted 25.86 0.00 restricted 25.91 0.00 restricted 25.91 0.00 restricted 27.14 0.00 restricted 27.14 0.00 restricted 28.81 0.00 restricted 30.36 0.00 restricted 31.53 0.00 restricted 31.53 0.00 restricted 33.14 0.00 restricted 33.14 0.00 restricted 35.01 0.00 restricted 39.88 0.00 restricted 45.78 0.00 restricted 45.78 0.00 restricted 46.28 0.00 restricted 49.76 0.00 restricted 51.52 0.00 restricted 51.52 0.00 restricted 52.12 0.00 restricted 52.70 0.00 restricted 53.11 0.00 restricted 53.11 0.00 restricted 53.79 0.00 restricted 53.79 0.00 restricted 54.37 0.00 restricted 54.37 0.00 restricted 56.01 0.00 restricted 56.94 0.00 restricted 58.63 0.00 restricted 59.05 0.00 restricted 59.05 0.00 restricted 59.41 0.00 restricted 60.32 0.00 restricted 60.32 0.00 restricted 61.71 0.00 restricted 61.71 0.00 restricted 61.85 0.00 restricted 62.35 0.00 restricted 62.35 0.00 restricted 62.97 0.00 restricted 62.98 0.00 restricted 63.54 0.00 restricted 63.54 0.00 restricted 64.32 0.00 restricted 66.36 0.00 restricted 66.95 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 15 Total number of negative frequencies = 0 Number of lowest frequencies = 6 (frequency threshold = 500 ) Exact dos norm = 9.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 9.00 6.00 9.00 50.00 9.00 6.00 9.00 100.00 8.92 5.92 9.00 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 = 5.246 kcal/mol ( 0.008360) vibrational contribution to enthalpy correction = 7.256 kcal/mol ( 0.011564) vibrational contribution to Entropy = 11.300 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 = 0.011565 kcal/mol ( 7.257 kcal/mol)
- model vibrational DOS enthalpy correction = 0.011567 kcal/mol ( 7.258 kcal/mol)
- vibrational DOS Entropy = 0.000018 ( 11.313 cal/mol-k)
- model vibrational DOS Entropy = 0.000018 ( 11.316 cal/mol-k)
- original gas Energy = -3991.949530 (-2504986.130 kcal/mol)
- original gas Enthalpy = -3991.934191 (-2504976.505 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -3991.934190 (-2504976.504 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -3991.934188 (-2504976.503 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000131 ( 82.398 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000131 ( 82.410 cal/mol-k,delta= 0.012)
- model DOS gas Entropy = 0.000131 ( 82.414 cal/mol-k,delta= 0.016)
- original gas Free Energy = -3991.973341 (-2505001.072 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -3991.973346 (-2505001.075 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -3991.973345 (-2505001.074 kcal/mol, delta= -0.003)
- original sol Free Energy = -3991.973163 (-2505000.960 kcal/mol)
- unadjusted DOS sol Free Energy = -3991.973168 (-2505000.963 kcal/mol)
- model DOS sol Free Energy = -3991.973167 (-2505000.962 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.011592 kcal/mol ( 7.274 kcal/mol)
- model vibrational DOS enthalpy correction = 0.011592 kcal/mol ( 7.274 kcal/mol)
- vibrational DOS Entropy = 0.000019 ( 11.641 cal/mol-k)
- model vibrational DOS Entropy = 0.000019 ( 11.641 cal/mol-k)
- original gas Energy = -3991.949530 (-2504986.130 kcal/mol)
- original gas Enthalpy = -3991.934191 (-2504976.505 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -3991.934163 (-2504976.487 kcal/mol, delta= 0.018)
- model DOS gas Enthalpy = -3991.934163 (-2504976.487 kcal/mol, delta= 0.018)
- original gas Entropy = 0.000131 ( 82.398 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000132 ( 82.738 cal/mol-k,delta= 0.340)
- model DOS gas Entropy = 0.000132 ( 82.739 cal/mol-k,delta= 0.341)
- original gas Free Energy = -3991.973341 (-2505001.072 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -3991.973475 (-2505001.156 kcal/mol, delta= -0.084)
- model DOS gas Free Energy = -3991.973475 (-2505001.155 kcal/mol, delta= -0.084)
- original sol Free Energy = -3991.973163 (-2505000.960 kcal/mol)
- unadjusted DOS sol Free Energy = -3991.973297 (-2505001.044 kcal/mol)
- model DOS sol Free Energy = -3991.973297 (-2505001.044 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.011606 kcal/mol ( 7.283 kcal/mol)
- model vibrational DOS enthalpy correction = 0.011696 kcal/mol ( 7.339 kcal/mol)
- vibrational DOS Entropy = 0.000020 ( 12.546 cal/mol-k)
- model vibrational DOS Entropy = 0.000020 ( 12.706 cal/mol-k)
- original gas Energy = -3991.949530 (-2504986.130 kcal/mol)
- original gas Enthalpy = -3991.934191 (-2504976.505 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -3991.934149 (-2504976.478 kcal/mol, delta= 0.027)
- model DOS gas Enthalpy = -3991.934059 (-2504976.422 kcal/mol, delta= 0.083)
- original gas Entropy = 0.000131 ( 82.398 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000133 ( 83.644 cal/mol-k,delta= 1.246)
- model DOS gas Entropy = 0.000134 ( 83.804 cal/mol-k,delta= 1.406)
- original gas Free Energy = -3991.973341 (-2505001.072 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -3991.973891 (-2505001.417 kcal/mol, delta= -0.345)
- model DOS gas Free Energy = -3991.973877 (-2505001.408 kcal/mol, delta= -0.336)
- original sol Free Energy = -3991.973163 (-2505000.960 kcal/mol)
- unadjusted DOS sol Free Energy = -3991.973713 (-2505001.305 kcal/mol)
- model DOS sol Free Energy = -3991.973699 (-2505001.296 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.033
2 0.000 0.091
3 0.000 0.018
4 0.000 0.003
5 0.000 0.009
6 0.000 0.016
7 182.140 0.002
8 182.570 0.004
9 235.320 0.569
10 283.730 0.194
11 288.180 0.255
12 408.600 0.139
13 669.840 50.174
14 710.260 49.161
15 710.870 49.331
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = XNNQFQFUQLJSQT-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
18243 10.615 10.415 10.268 -13.720 -3.452 AB + C --> AC + B "[Br-] solvation_type{COSMO-SMD} + C(Cl)(Cl)(Cl)Cl solvation_type{COSMO-SMD} --> BrC(Cl)(Cl)Cl solvation_type{COSMO-SMD} + [Cl-] solvation_type{COSMO-SMD}"
18242 10.456 10.273 10.127 0.000 10.127 AB + C --> AC + B "[Br-] theory{pspw4} + C(Cl)(Cl)(Cl)Cl theory{pspw4} --> BrC(Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
18232 7.990 7.793 7.640 -11.448 -3.807 AB + C --> AC + B "[Br-] + C(Cl)(Cl)(Cl)Cl --> BrC(Cl)(Cl)Cl + [Cl-]"
18231 -155.975 -156.251 -147.939 131.441 -16.498 A + B --> AB "[Br-] xc{pbe} + [C](Cl)(Cl)Cl ^{+1} xc{pbe} --> BrC(Cl)(Cl)Cl xc{pbe}"
18230 8.009 7.831 7.686 -11.419 -3.733 AB + C --> AC + B "[Br-] theory{dft} xc{pbe} + C(Cl)(Cl)(Cl)Cl theory{dft} xc{pbe} --> BrC(Cl)(Cl)Cl theory{dft} xc{pbe} + [Cl-] theory{dft} 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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