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 = Clc1cccc(c1)C(=O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 49970
Use id=% instead of esmiles to print other entries.
mformula = C7Cl1H5O2
iupac = 3-chlorobenzoic acid
PubChem = 447
PubChem LCSS = 447
cas = 535-80-8
synonyms = 3-chlorobenzoic acid; 535-80-8; m-chlorobenzoic acid; Benzoic acid, 3-chloro-; Benzoic acid, m-chloro-; 3-chlorobenzoicacid; 3-chloro-benzoic acid; m-chlorobenzoate; Acido m-clorobenzoico; UNII-02UOJ7064K; MCBA; CCRIS 5992; Acido m-clorobenzoico [Italian]; HSDB 6018; meta-chlorobenzoic acid; NSC 8443; EINECS 208-618-4; BRN 0907218; CHEMBL20563; AI3-17210; CHEBI:49410; LULAYUGMBFYYEX-UHFFFAOYSA-N; 02UOJ7064K; 3-Chlorobenzoic acid, 99+%; 3-Chlorobenzoate, ion; 16887-60-8; 3-cholro-benzoate; 3BZ; Benzoic acid, 3-chloro-, ion(1-); m-chloro benzoic acid; PubChem8991; 3-chloro benzoic acid; 3-cholro-benzoic acid; m-ClC6H4COOH; ACMC-1BMXG; Benzoicacid, 3-chloro-; AC1Q5TQJ; DSSTox_CID_4770; AC1Q72ZL; DSSTox_RID_77523; DSSTox_GSID_24770; SCHEMBL38766; KSC269Q5L; AKOS AKM01128; ARONIS013311; RARECHEM AL BO 0039; DTXSID9024770; CTK1G9855; TIMTEC-BB SBB040525; NSC8443; MolPort-000-871-578; ZINC156863; AC1L1997; KS-00000CA5; NSC-8443; STR04527; AKOS BBS-00003733; Tox21_200325; ANW-31804; BBL025818; BDBM50405324; LABOTEST-BB LT00774829; LABOTEST-BB LT03329591; LABOTEST-BB LT03333327; LABOTEST-BB LT03379103; LS-198; MFCD00002491; SBB040525; STK397808; AKOS000118819; AS00810; MCULE-4475337074; PS-3374; RP22060; RTR-032823; TRA0006130; VZ26689; KS-0000440C; m-Chlorobenzoic acid, NIST SRM 2144; NCGC00091317-01; NCGC00091317-02; NCGC00257879-01; AJ-13896; AK-43975; AN-21296; BC225403; BR-43975; CAS-535-80-8; KB-31231; SC-15842; SY001122; AB1004076; DB-015999; ST2410648; TL8003519; TR-032823; AM20050162; CS-0015123; FT-0615465; ST45050020; 3-Chlorobenzoic acid, ReagentPlus(R), >=99%; A23170; M-6120; 31508-EP2298783A1; 31508-EP2308858A1; 31508-EP2311816A1; 31508-EP2311817A1; 31508-EP2311830A1; MFCD00002491 (98+%); AQ-344/40293172; I01-1908; SR-03000001160-1; W-105724; 3-Chlorobenzoic acid, Vetec(TM) reagent grade, 98%; F3377-0164; Z1258992630; 3-Chlorobenzoic acid, United States Pharmacopeia (USP) Reference Standard; InChI=1/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10; 3-Chlorobenzoic acid, Pharmaceutical Secondary Standard; Certified Reference Material
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 = 49970
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-348054-2019-4-1-17:37:2 (download)
lumo-restricted.cube-348054-2019-4-1-17:37:2 (download)
cosmo.xyz-348054-2019-4-1-17:37:2 (download)
mo_orbital_nwchemarrows.out-759554-2019-4-8-4:37:1 (download)
image_resset: api/image_reset/49970
Calculation performed by Eric Bylaska - arrow16.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 19924.900000 seconds (0 days 5 hours 32 minutes 4 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 49970
iupac = 3-chlorobenzoic acid
mformula = C7Cl1H5O2
inchi = InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
inchikey = LULAYUGMBFYYEX-UHFFFAOYSA-N
esmiles = Clc1cccc(c1)C(=O)O 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 = -880.581567 Hartrees
enthalpy correct.= 0.114810 Hartrees
entropy = 91.714 cal/mol-K
solvation energy = -13.155 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.415 kcal/mol
Honig cavity dispersion = 7.776 kcal/mol
ASA solvent accesible surface area = 311.036 Angstrom2
ASA solvent accesible volume = 301.828 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 15
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.38988
2 Stretch C1 C6 1.38883
3 Stretch C1 H11 1.08075
4 Stretch C2 C3 1.39594
5 Stretch C2 H12 1.08212
6 Stretch C3 C4 1.39577
7 Stretch C3 C8 1.50038
8 Stretch C4 C5 1.38429
9 Stretch C4 H13 1.07897
10 Stretch C5 C6 1.39034
11 Stretch C5 Cl7 1.75425
12 Stretch C6 H14 1.07962
13 Stretch C8 O9 1.19990
14 Stretch C8 O10 1.35809
15 Stretch O10 H15 0.96318
16 Bend C2 C1 C6 120.40751
17 Bend C2 C1 H11 120.01039
18 Bend C6 C1 H11 119.58103
19 Bend C1 C2 C3 120.07408
20 Bend C1 C2 H12 118.80498
21 Bend C3 C2 H12 121.07430
22 Bend C2 C3 C4 119.73606
23 Bend C2 C3 C8 123.20531
24 Bend C4 C3 C8 117.04647
25 Bend C3 C4 C5 119.38748
26 Bend C3 C4 H13 119.37401
27 Bend C5 C4 H13 121.23846
28 Bend C4 C5 C6 121.33207
29 Bend C4 C5 Cl7 119.40197
30 Bend C6 C5 Cl7 119.26572
31 Bend C1 C6 C5 119.05266
32 Bend C1 C6 H14 120.88455
33 Bend C5 C6 H14 120.06173
34 Bend C3 C8 O9 123.21672
35 Bend C3 C8 O10 116.89336
36 Bend O9 C8 O10 119.88989
37 Bend C8 O10 H15 110.93002
38 Dihedral C1 C2 C3 C4 0.50586
39 Dihedral C1 C2 C3 C8 179.19845
40 Dihedral C1 C6 C5 C4 0.04057
41 Dihedral C1 C6 C5 Cl7 -179.77838
42 Dihedral C2 C1 C6 C5 -0.65721
43 Dihedral C2 C1 C6 H14 179.71769
44 Dihedral C2 C3 C4 C5 -1.10820
45 Dihedral C2 C3 C4 H13 178.80421
46 Dihedral C2 C3 C8 O9 -157.93959
47 Dihedral C2 C3 C8 O10 22.12829
48 Dihedral C3 C2 C1 C6 0.38462
49 Dihedral C3 C2 C1 H11 -179.23804
50 Dihedral C3 C4 C5 C6 0.84215
51 Dihedral C3 C4 C5 Cl7 -179.33914
52 Dihedral C3 C8 O10 H15 7.83073
53 Dihedral C4 C3 C2 H12 -176.98069
54 Dihedral C4 C3 C8 O9 20.78577
55 Dihedral C4 C3 C8 O10 -159.14635
56 Dihedral C4 C5 C6 H14 179.66882
57 Dihedral C5 C4 C3 C8 -179.87996
58 Dihedral C5 C6 C1 H11 178.96706
59 Dihedral C6 C1 C2 H12 177.92790
60 Dihedral C6 C5 C4 H13 -179.06858
61 Dihedral Cl7 C5 C4 H13 0.75013
62 Dihedral Cl7 C5 C6 H14 -0.15013
63 Dihedral C8 C3 C2 H12 1.71190
64 Dihedral C8 C3 C4 H13 0.03245
65 Dihedral O9 C8 O10 H15 -172.10377
66 Dihedral H11 C1 C2 H12 -1.69475
67 Dihedral H11 C1 C6 H14 -0.65804
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 49970
iupac = 3-chlorobenzoic acid
mformula = C7Cl1H5O2
InChI = InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
smiles = Clc1cccc(c1)C(=O)O
esmiles = Clc1cccc(c1)C(=O)O 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
---- ---- 67.53 eV
---- ----
---- ----
--- -- ---
----------
---- ----
---- ----
--- -- ---
----------
--- -- ---
---- ----
--- -- ---
---- ----
--- -- ---
- - - - --
7 - - - -
- - - - --
- - - - --
6 - - - -
7 - - - -
- - - - --
-- -- -- -
- - - - --
-- -- -- -
7 - - - -
10 - - - -
7 - - - -
8 - - - -
9 - - - -
6 - - - -
11 - - - -
10 - - - -
14 - - - -
10 - - - -
-- -- -- -
---------- LUMO= -2.03 eV
HOMO= -7.30 eV ++++++++++
++ ++ ++ +
+ + + + ++
++ ++ ++ +
+++ ++ +++
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
-30.77 eV ++++++++++
spin eig occ ---------------------------- restricted -30.77 2.00 restricted -28.68 2.00 restricted -24.79 2.00 restricted -23.38 2.00 restricted -21.44 2.00 restricted -20.59 2.00 restricted -18.31 2.00 restricted -17.19 2.00 restricted -17.05 2.00 restricted -15.39 2.00 restricted -14.03 2.00 restricted -13.73 2.00 restricted -13.19 2.00 restricted -12.91 2.00 restricted -12.67 2.00 restricted -12.20 2.00 restricted -11.42 2.00 restricted -11.25 2.00 restricted -10.62 2.00 restricted -10.30 2.00 restricted -9.71 2.00 restricted -9.56 2.00 restricted -9.04 2.00 restricted -8.65 2.00 restricted -7.75 2.00 restricted -7.30 2.00 restricted -2.03 0.00 restricted -1.04 0.00 restricted -0.31 0.00 restricted 0.06 0.00 restricted 0.23 0.00 restricted 0.37 0.00 restricted 0.49 0.00 restricted 0.89 0.00 restricted 1.07 0.00 restricted 1.13 0.00 restricted 1.33 0.00 restricted 1.73 0.00 restricted 1.92 0.00 restricted 2.01 0.00 restricted 2.16 0.00 restricted 2.44 0.00 restricted 2.61 0.00 restricted 2.87 0.00 restricted 3.08 0.00 restricted 3.16 0.00 restricted 3.23 0.00 restricted 3.34 0.00 restricted 3.44 0.00 restricted 3.50 0.00 restricted 3.55 0.00 restricted 3.64 0.00 restricted 3.70 0.00 restricted 3.98 0.00 restricted 4.32 0.00 restricted 4.51 0.00 restricted 4.81 0.00 restricted 4.89 0.00 restricted 4.91 0.00 restricted 5.02 0.00 restricted 5.48 0.00 restricted 5.54 0.00 restricted 5.60 0.00 restricted 5.69 0.00 restricted 6.05 0.00 restricted 6.51 0.00 restricted 6.68 0.00 restricted 6.88 0.00 restricted 6.96 0.00 restricted 6.98 0.00 restricted 7.18 0.00 restricted 7.40 0.00 restricted 7.51 0.00 restricted 7.79 0.00 restricted 7.87 0.00 restricted 8.03 0.00 restricted 8.39 0.00 restricted 8.62 0.00 restricted 9.00 0.00 restricted 9.15 0.00 restricted 9.44 0.00 restricted 9.73 0.00 restricted 10.43 0.00 restricted 11.07 0.00 restricted 11.20 0.00 restricted 11.28 0.00 restricted 11.42 0.00 restricted 11.79 0.00 restricted 11.99 0.00 restricted 12.06 0.00 restricted 12.20 0.00 restricted 12.65 0.00 restricted 12.83 0.00 restricted 13.09 0.00 restricted 13.45 0.00 restricted 13.53 0.00 restricted 13.66 0.00 restricted 14.04 0.00 restricted 14.34 0.00 restricted 14.54 0.00 restricted 14.95 0.00 restricted 15.26 0.00 restricted 15.48 0.00 restricted 15.79 0.00 restricted 15.98 0.00 restricted 16.37 0.00 restricted 16.48 0.00 restricted 16.72 0.00 restricted 16.97 0.00 restricted 17.15 0.00 restricted 17.27 0.00 restricted 17.44 0.00 restricted 17.69 0.00 restricted 17.90 0.00 restricted 18.08 0.00 restricted 18.25 0.00 restricted 18.39 0.00 restricted 18.65 0.00 restricted 18.94 0.00 restricted 19.31 0.00 restricted 19.70 0.00 restricted 20.03 0.00 restricted 20.26 0.00 restricted 20.60 0.00 restricted 21.25 0.00 restricted 21.53 0.00 restricted 22.06 0.00 restricted 22.82 0.00 restricted 23.17 0.00 restricted 23.54 0.00 restricted 24.11 0.00 restricted 24.32 0.00 restricted 24.83 0.00 restricted 25.17 0.00 restricted 25.97 0.00 restricted 26.21 0.00 restricted 26.85 0.00 restricted 27.08 0.00 restricted 27.65 0.00 restricted 27.78 0.00 restricted 28.16 0.00 restricted 28.59 0.00 restricted 28.85 0.00 restricted 29.11 0.00 restricted 29.27 0.00 restricted 29.78 0.00 restricted 29.91 0.00 restricted 30.03 0.00 restricted 30.58 0.00 restricted 30.95 0.00 restricted 31.34 0.00 restricted 31.78 0.00 restricted 31.95 0.00 restricted 32.12 0.00 restricted 32.56 0.00 restricted 32.87 0.00 restricted 33.45 0.00 restricted 33.71 0.00 restricted 34.18 0.00 restricted 35.03 0.00 restricted 35.35 0.00 restricted 35.54 0.00 restricted 35.68 0.00 restricted 36.32 0.00 restricted 36.61 0.00 restricted 36.83 0.00 restricted 37.06 0.00 restricted 37.16 0.00 restricted 37.53 0.00 restricted 38.04 0.00 restricted 38.37 0.00 restricted 38.82 0.00 restricted 39.27 0.00 restricted 39.69 0.00 restricted 39.83 0.00 restricted 40.21 0.00 restricted 41.26 0.00 restricted 41.59 0.00 restricted 42.11 0.00 restricted 42.91 0.00 restricted 43.59 0.00 restricted 45.05 0.00 restricted 45.43 0.00 restricted 45.75 0.00 restricted 46.48 0.00 restricted 47.88 0.00 restricted 48.87 0.00 restricted 49.97 0.00 restricted 50.45 0.00 restricted 52.24 0.00 restricted 53.69 0.00 restricted 53.98 0.00 restricted 54.43 0.00 restricted 55.15 0.00 restricted 55.31 0.00 restricted 57.48 0.00 restricted 58.42 0.00 restricted 60.14 0.00 restricted 61.53 0.00 restricted 61.67 0.00 restricted 62.31 0.00 restricted 63.87 0.00 restricted 64.23 0.00 restricted 65.12 0.00 restricted 65.71 0.00 restricted 66.83 0.00 restricted 67.53 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 45 Total number of negative frequencies = 0 Number of lowest frequencies = 10 (frequency threshold = 500 ) Exact dos norm = 39.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 39.00 10.00 39.00 50.00 38.89 9.89 39.00 100.00 38.58 9.58 39.00 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 = 66.196 kcal/mol ( 0.105491) vibrational contribution to enthalpy correction = 69.675 kcal/mol ( 0.111035) vibrational contribution to Entropy = 20.375 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 = 0.111037 kcal/mol ( 69.677 kcal/mol)
- model vibrational DOS enthalpy correction = 0.111032 kcal/mol ( 69.673 kcal/mol)
- vibrational DOS Entropy = 0.000033 ( 20.420 cal/mol-k)
- model vibrational DOS Entropy = 0.000033 ( 20.412 cal/mol-k)
- original gas Energy = -880.581567 (-552573.271 kcal/mol)
- original gas Enthalpy = -880.466757 (-552501.227 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -880.466755 (-552501.226 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -880.466760 (-552501.229 kcal/mol, delta= -0.002)
- original gas Entropy = 0.000146 ( 91.714 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000146 ( 91.759 cal/mol-k,delta= 0.045)
- model DOS gas Entropy = 0.000146 ( 91.751 cal/mol-k,delta= 0.037)
- original gas Free Energy = -880.510333 (-552528.572 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -880.510353 (-552528.584 kcal/mol, delta= -0.012)
- model DOS gas Free Energy = -880.510354 (-552528.585 kcal/mol, delta= -0.013)
- original sol Free Energy = -880.531297 (-552541.726 kcal/mol)
- unadjusted DOS sol Free Energy = -880.531316 (-552541.739 kcal/mol)
- model DOS sol Free Energy = -880.531318 (-552541.740 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.111000 kcal/mol ( 69.653 kcal/mol)
- model vibrational DOS enthalpy correction = 0.111126 kcal/mol ( 69.732 kcal/mol)
- vibrational DOS Entropy = 0.000033 ( 20.973 cal/mol-k)
- model vibrational DOS Entropy = 0.000034 ( 21.173 cal/mol-k)
- original gas Energy = -880.581567 (-552573.271 kcal/mol)
- original gas Enthalpy = -880.466757 (-552501.227 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -880.466792 (-552501.249 kcal/mol, delta= -0.022)
- model DOS gas Enthalpy = -880.466666 (-552501.170 kcal/mol, delta= 0.057)
- original gas Entropy = 0.000146 ( 91.714 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000147 ( 92.312 cal/mol-k,delta= 0.598)
- model DOS gas Entropy = 0.000147 ( 92.512 cal/mol-k,delta= 0.798)
- original gas Free Energy = -880.510333 (-552528.572 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -880.510653 (-552528.772 kcal/mol, delta= -0.200)
- model DOS gas Free Energy = -880.510622 (-552528.753 kcal/mol, delta= -0.181)
- original sol Free Energy = -880.531297 (-552541.726 kcal/mol)
- unadjusted DOS sol Free Energy = -880.531616 (-552541.927 kcal/mol)
- model DOS sol Free Energy = -880.531585 (-552541.907 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.110872 kcal/mol ( 69.573 kcal/mol)
- model vibrational DOS enthalpy correction = 0.111363 kcal/mol ( 69.882 kcal/mol)
- vibrational DOS Entropy = 0.000033 ( 20.665 cal/mol-k)
- model vibrational DOS Entropy = 0.000034 ( 21.436 cal/mol-k)
- original gas Energy = -880.581567 (-552573.271 kcal/mol)
- original gas Enthalpy = -880.466757 (-552501.227 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -880.466920 (-552501.329 kcal/mol, delta= -0.102)
- model DOS gas Enthalpy = -880.466428 (-552501.021 kcal/mol, delta= 0.206)
- original gas Entropy = 0.000146 ( 91.714 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000147 ( 92.004 cal/mol-k,delta= 0.290)
- model DOS gas Entropy = 0.000148 ( 92.775 cal/mol-k,delta= 1.061)
- original gas Free Energy = -880.510333 (-552528.572 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -880.510634 (-552528.760 kcal/mol, delta= -0.189)
- model DOS gas Free Energy = -880.510509 (-552528.682 kcal/mol, delta= -0.110)
- original sol Free Energy = -880.531297 (-552541.726 kcal/mol)
- unadjusted DOS sol Free Energy = -880.531597 (-552541.915 kcal/mol)
- model DOS sol Free Energy = -880.531472 (-552541.837 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.066
2 0.000 0.743
3 0.000 0.272
4 0.000 0.662
5 0.000 1.100
6 0.000 0.095
7 62.210 1.329
8 143.640 1.202
9 161.630 1.683
10 197.590 0.184
11 304.840 2.714
12 365.810 0.887
13 407.840 2.260
14 432.840 0.793
15 479.040 19.014
16 498.240 8.613
17 558.330 0.566
18 657.080 1.776
19 692.680 2.972
20 709.110 4.475
21 757.410 13.980
22 817.540 2.036
23 845.750 17.575
24 924.140 0.545
25 941.150 2.172
26 996.120 0.072
27 1021.530 0.243
28 1105.000 1.531
29 1113.850 7.873
30 1129.740 0.067
31 1199.270 0.641
32 1212.640 4.776
33 1300.570 87.361
34 1310.940 108.078
35 1348.700 0.520
36 1452.850 17.780
37 1512.680 3.809
38 1612.000 9.445
39 1629.890 0.931
40 1816.310 95.345
41 3165.380 0.781
42 3193.540 0.227
43 3209.260 0.756
44 3231.510 8.652
45 3808.560 13.400
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = LULAYUGMBFYYEX-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
3167 -14.778 -15.315 -14.221 -1.351 -15.573 AB + CD --> AD + BC "O=C(O)c1cccc(Cl)c1 + O=N(=O)O --> O=C(O)c1cccc(Cl)c1N(=O)=O + O"
3162 -20.180 -20.667 -19.528 -1.910 -21.438 AB + CD --> AD + BC "O=C(O)c1cccc(Cl)c1 + O=N(=O)O --> O=C(O)c1cc(Cl)ccc1N(=O)=O + O"
1444 -20.180 -20.662 -19.520 -1.849 -21.370 AB + CD --> AD + BC "O=C(O)c1cccc(Cl)c1 + O=N(=O)O --> O=C(O)c1cc(Cl)ccc1N(=O)=O + O"
1442 -14.779 -15.310 -14.214 -1.291 -15.505 AB + CD --> AD + BC "O=C(O)c1cccc(Cl)c1 + O=N(=O)O --> O=C(O)c1cccc(Cl)c1N(=O)=O + O"
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KEYWORDs -
reaction: :reaction
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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
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reaction: ... :reaction
...
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printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.