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The id(s) for emsiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 63045
Use id=% instead of esmiles to print other entries.
mformula = C6H3N3O7
iupac = 2,4,6-trinitrophenol
PubChem = 6954
PubChem LCSS = 6954
cas = 88-89-1
synonyms = PICRIC ACID; 2,4,6-Trinitrophenol; Trinitrophenol; 88-89-1; Acide picrique; Carbazotic acid; Picronitric acid; Melinite; Phenol trinitrate; Picral; Phenol, 2,4,6-trinitro-; Nitroxanthic acid; Pikrinsaeure; Pikrinezuur; Acido picrico; Pikrynowy kwas; 2-Hydroxy-1,3,5-trinitrobenzene; Kyselina pikrova; 1,3,5-Trinitrophenol; C.I. 10305; 2,4,6-Trinitrofenol; 2,4,6-Trinitrofenolo; 2,4,6-Trinitrophenyl; UNII-A49OS0F91S; NSC 36947; CI 10305; picric; A49OS0F91S; CHEBI:46149; Picric acid, dry; Picric acid, wet; 2,6-Trinitrofenol; Pertite; Picric acid (dry); Picric acid (wet); 1,5-Trinitrophenol; 2,6-Trinitrofenolo; 2,6-Trinitrophenol; Phenol,4,6-trinitro-; Phenoltrinitrate; Acidum picrinicum; WLN: WNR BQ CNW ENW; 2-Hydroxy-1,5-trinitrobenzene; Pikrinezuur [Dutch]; Pikrinsaeure [German]; Picricum acidum; Acide picrique [French]; Acido picrico [Italian]; Pikrynowy kwas [Polish]; Kyselina pikrova [Czech]; 2,4,6-Trinitrophenol (Picric Acid); CCRIS 3106; Trinitrophenol [NF]; 2,4,6-Trinitrofenol [Dutch]; HSDB 2040; 2,4,6-Trinitrofenolo [Italian]; EINECS 201-865-9; NA1344; UN0154; UN1344; Reflorit; AI3-15403; Hager's reagent; Picric acid solution; Picric acid, p.a.; Lyddite (Salt/Mix); Ecrasite (Salt/Mix); Schimose (Salt/Mix); SCHEMBL8745; NA 1344 (Salt/Mix); UN 1344 (Salt/Mix); CHEMBL108541; DTXSID4025909; Picric acid, dry or wetted with < 30% water, by mass; SCHEMBL14419782; BDBM34612; cid_3241713; Trinitrophenol, dry or wetted with < 30% water, by mass; NSC36947; NSC56147; ZINC1883067; 3-Hydroxy-2,4,6-trinitrobenzenide; BBL020094; NSC-36947; NSC-56147; STL199171; ZINC71129432; AKOS008966816; DB03651; MCULE-8917344355; UN 0154; Picric acid, wet, with not <10% water; DB-057108; Picric acid, moistened with water, >=98%; FT-0609916; H2982; Picric acid, SAJ special grade, >=99.5%; 2-methylbenzo[g][1,3]benzoxazole;picric acid; 1769-EP2269978A2; 1769-EP2269985A2; 1769-EP2269990A1; 1769-EP2269991A2; 1769-EP2272832A1; 1769-EP2277865A1; 1769-EP2277876A1; 1769-EP2280006A1; 1769-EP2280010A2; 1769-EP2281813A1; 1769-EP2281815A1; 1769-EP2284150A2; 1769-EP2284151A2; 1769-EP2284152A2; 1769-EP2284153A2; 1769-EP2284155A2; 1769-EP2284156A2; 1769-EP2284164A2; 1769-EP2287140A2; 1769-EP2287148A2; 1769-EP2287150A2; 1769-EP2289886A1; 1769-EP2289894A2; 1769-EP2292590A2; 1769-EP2292614A1; 1769-EP2295412A1; 1769-EP2295413A1; 1769-EP2295419A2; 1769-EP2295423A1; 1769-EP2298731A1; 1769-EP2298742A1; 1769-EP2298743A1; 1769-EP2301534A1; 1769-EP2301912A2; 1769-EP2301916A2; 1769-EP2301922A1; 1769-EP2301933A1; 1769-EP2305637A2; 1769-EP2305640A2; 1769-EP2305648A1; 1769-EP2305695A2; 1769-EP2305696A2; 1769-EP2305697A2; 1769-EP2305698A2; 1769-EP2308833A2; 1769-EP2308861A1; 1769-EP2308875A1; 1769-EP2311451A1; 1769-EP2311796A1; 1769-EP2311797A1; 1769-EP2311798A1; 1769-EP2311799A1; 1769-EP2311808A1; 1769-EP2311827A1; 1769-EP2311829A1; 1769-EP2311837A1; 1769-EP2314575A1; 1769-EP2316450A1; 1769-EP2316459A1; 1769-EP2316834A1; 1769-EP2316836A1; 1769-EP2374454A1; 42218-EP2298742A1; 42218-EP2298766A1; 42218-EP2298770A1; 42218-EP2311808A1; 42218-EP2311829A1; 50414-EP2295421A1; 50414-EP2311809A1; 50414-EP2371810A1; 50414-EP2371812A1; Picric acid solution, 0.9-1.1% (alkalimetric); Picric acid solution, 1.3% in H2O (saturated); A842990; Q189298; SR-01000944524; 1-methyl-3,4-dihydro-2H-beta-carboline;picric acid; 2,4,6-Trinitrophenol 10 microg/mL in Acetonitrile; SR-01000944524-1; 2,4,6-Trinitrophenol 100 microg/mL in Acetonitrile; Trinitrophenol, wetted with not <30% water, by mass; 2-methylbenzo[g][1,3]benzoxazole;2,4,6-trinitrophenol; F0001-2190; Picric acid solution, ~1.3% in H2O, solution (saturated aqueous); Picric acid, wet, with not <10% water [NA1344] [Flammable solid]; Trinitrophenol or picric acid, dry or wetted with <30% water, by mass; Picric acid solution, 100 mug/mL in acetonitrile, PESTANAL(R), analytical standard; Picric acid, purum, moistened with >=40% water, >=98.0% (calc. on dry substance, T); Trinitrophenol, wetted with not <30% water, by mass [UN1344] [Flammable solid]; Trinitrophenol or picric acid, dry or wetted with <30% water, by mass [UN0154] [Explosive 1.1D]
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 = 63045
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-760989-2021-9-10-18:37:2 (download)
homo-restricted.cube-760989-2021-9-10-18:37:2 (download)
cosmo.xyz-760989-2021-9-10-18:37:2 (download)
mo_orbital_tifany-162723.out00-73036-2022-7-25-11:53:20 (download)
image_resset: api/image_reset/63045
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 57812.900000 seconds (0 days 16 hours 3 minutes 32 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 63045
iupac = 2,4,6-trinitrophenol
mformula = C6H3N3O7
inchi = InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
inchikey = OXNIZHLAWKMVMX-UHFFFAOYSA-N
esmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -920.367681 Hartrees
enthalpy correct.= 0.121557 Hartrees
entropy = 118.166 cal/mol-K
solvation energy = -15.583 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.687 kcal/mol
Honig cavity dispersion = 9.137 kcal/mol
ASA solvent accesible surface area = 365.493 Angstrom2
ASA solvent accesible volume = 355.874 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 19
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.39700
2 Stretch C1 C6 1.38237
3 Stretch C1 H17 1.08863
4 Stretch C2 C3 1.38508
5 Stretch C2 N14 1.47884
6 Stretch C3 C4 1.39307
7 Stretch C3 H18 1.08788
8 Stretch C4 C5 1.42880
9 Stretch C4 N11 1.45932
10 Stretch C5 C6 1.42014
11 Stretch C5 O10 1.31985
12 Stretch C6 N7 1.48156
13 Stretch N7 O8 1.23389
14 Stretch N7 O9 1.23011
15 Stretch O10 H19 1.01153
16 Stretch N11 O12 1.22384
17 Stretch N11 O13 1.26370
18 Stretch N14 O15 1.23458
19 Stretch N14 O16 1.23421
20 Bend C2 C1 C6 119.22834
21 Bend C2 C1 H17 120.38579
22 Bend C6 C1 H17 120.38566
23 Bend C1 C2 C3 121.54901
24 Bend C1 C2 N14 119.19203
25 Bend C3 C2 N14 119.25742
26 Bend C2 C3 C4 118.71503
27 Bend C2 C3 H18 120.93546
28 Bend C4 C3 H18 120.34809
29 Bend C3 C4 C5 122.27587
30 Bend C3 C4 N11 117.67208
31 Bend C5 C4 N11 120.05183
32 Bend C4 C5 C6 116.00315
33 Bend C4 C5 O10 123.22639
34 Bend C6 C5 O10 120.74415
35 Bend C1 C6 C5 122.19434
36 Bend C1 C6 N7 117.62301
37 Bend C5 C6 N7 120.18265
38 Bend C6 N7 O8 116.43583
39 Bend C6 N7 O9 117.00917
40 Bend O8 N7 O9 126.53255
41 Bend C5 O10 H19 104.80763
42 Bend C4 N11 O12 119.31001
43 Bend C4 N11 O13 117.47776
44 Bend O12 N11 O13 123.21222
45 Bend C2 N14 O15 117.01074
46 Bend C2 N14 O16 117.18737
47 Bend O15 N14 O16 125.80188
48 Dihedral C1 C2 C3 C4 -0.18393
49 Dihedral C1 C2 C3 H18 179.38361
50 Dihedral C1 C2 N14 O15 0.81034
51 Dihedral C1 C2 N14 O16 -179.17888
52 Dihedral C1 C6 C5 C4 1.09875
53 Dihedral C1 C6 C5 O10 -177.09440
54 Dihedral C1 C6 N7 O8 39.87588
55 Dihedral C1 C6 N7 O9 -138.51489
56 Dihedral C2 C1 C6 C5 -2.17932
57 Dihedral C2 C1 C6 N7 177.83888
58 Dihedral C2 C3 C4 C5 -0.92260
59 Dihedral C2 C3 C4 N11 178.90797
60 Dihedral C3 C2 C1 C6 1.70680
61 Dihedral C3 C2 C1 H17 -178.45824
62 Dihedral C3 C2 N14 O15 -179.63461
63 Dihedral C3 C2 N14 O16 0.37617
64 Dihedral C3 C4 C5 C6 0.47877
65 Dihedral C3 C4 C5 O10 178.62233
66 Dihedral C3 C4 N11 O12 1.63338
67 Dihedral C3 C4 N11 O13 -178.32790
68 Dihedral C4 C3 C2 N14 -179.72812
69 Dihedral C4 C5 C6 N7 -178.91991
70 Dihedral C4 C5 O10 H19 0.02842
71 Dihedral C5 C4 C3 H18 179.50724
72 Dihedral C5 C4 N11 O12 -178.53211
73 Dihedral C5 C4 N11 O13 1.50661
74 Dihedral C5 C6 C1 H17 177.98572
75 Dihedral C5 C6 N7 O8 -140.10630
76 Dihedral C5 C6 N7 O9 41.50292
77 Dihedral C6 C1 C2 N14 -178.74872
78 Dihedral C6 C5 C4 N11 -179.34788
79 Dihedral C6 C5 O10 H19 178.08704
80 Dihedral N7 C6 C1 H17 -1.99608
81 Dihedral N7 C6 C5 O10 2.88694
82 Dihedral O10 C5 C4 N11 -1.20432
83 Dihedral N11 C4 C3 H18 -0.66218
84 Dihedral N14 C2 C1 H17 1.08624
85 Dihedral N14 C2 C3 H18 -0.16058
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 63045
iupac = 2,4,6-trinitrophenol
mformula = C6H3N3O7
InChI = InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
smiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O
esmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
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
---- ---- 67.81 eV
- - - - --
---- ----
---- ----
--- -- ---
-- -- -- -
---- ----
-- -- -- -
- - - - --
--- -- ---
-- -- -- -
--- -- ---
- - - - --
6 - - - -
6 - - - -
6 - - - -
8 - - - -
9 - - - -
9 - - - -
12 - - - -
12 - - - -
- - - - --
- - - - --
7 - - - -
9 - - - -
7 - - - -
7 - - - -
10 - - - -
8 - - - -
13 - - - -
17 - - - -
15 - - - -
16 - - - -
7 - - - -
-- -- -- -
---- ----
---------- LUMO= -4.38 eV
HOMO= -6.97 eV 7 + + + +
6 + + + +
+++ ++ +++
10 + + + +
+++ ++ +++
++++ ++++
++++++++++
++++ ++++
++++++++++
++ ++ ++ +
-31.82 eV +++ ++ +++
spin eig occ ---------------------------- restricted -31.82 2.00 restricted -31.75 2.00 restricted -31.56 2.00 restricted -28.13 2.00 restricted -27.38 2.00 restricted -27.24 2.00 restricted -27.18 2.00 restricted -23.24 2.00 restricted -21.55 2.00 restricted -21.16 2.00 restricted -18.84 2.00 restricted -18.28 2.00 restricted -18.10 2.00 restricted -16.19 2.00 restricted -15.37 2.00 restricted -14.82 2.00 restricted -14.46 2.00 restricted -14.30 2.00 restricted -14.10 2.00 restricted -13.89 2.00 restricted -13.84 2.00 restricted -13.80 2.00 restricted -13.62 2.00 restricted -13.36 2.00 restricted -13.27 2.00 restricted -12.75 2.00 restricted -11.60 2.00 restricted -11.31 2.00 restricted -10.83 2.00 restricted -10.12 2.00 restricted -9.61 2.00 restricted -8.67 2.00 restricted -8.59 2.00 restricted -8.46 2.00 restricted -8.45 2.00 restricted -8.22 2.00 restricted -8.07 2.00 restricted -7.93 2.00 restricted -7.85 2.00 restricted -7.53 2.00 restricted -7.48 2.00 restricted -6.97 2.00 restricted -4.38 0.00 restricted -4.02 0.00 restricted -3.99 0.00 restricted -1.87 0.00 restricted -1.44 0.00 restricted -0.43 0.00 restricted -0.31 0.00 restricted 0.12 0.00 restricted 0.35 0.00 restricted 0.90 0.00 restricted 1.05 0.00 restricted 1.12 0.00 restricted 1.35 0.00 restricted 1.61 0.00 restricted 1.83 0.00 restricted 1.91 0.00 restricted 1.95 0.00 restricted 2.07 0.00 restricted 2.22 0.00 restricted 2.23 0.00 restricted 2.59 0.00 restricted 2.66 0.00 restricted 2.95 0.00 restricted 2.97 0.00 restricted 3.09 0.00 restricted 3.25 0.00 restricted 3.34 0.00 restricted 3.45 0.00 restricted 3.55 0.00 restricted 3.59 0.00 restricted 3.80 0.00 restricted 3.88 0.00 restricted 4.06 0.00 restricted 4.17 0.00 restricted 4.37 0.00 restricted 4.50 0.00 restricted 4.62 0.00 restricted 4.70 0.00 restricted 4.86 0.00 restricted 5.02 0.00 restricted 5.07 0.00 restricted 5.30 0.00 restricted 5.43 0.00 restricted 5.59 0.00 restricted 5.70 0.00 restricted 5.84 0.00 restricted 6.05 0.00 restricted 6.10 0.00 restricted 6.27 0.00 restricted 6.43 0.00 restricted 6.62 0.00 restricted 6.75 0.00 restricted 6.75 0.00 restricted 6.90 0.00 restricted 7.02 0.00 restricted 7.26 0.00 restricted 7.31 0.00 restricted 7.38 0.00 restricted 7.45 0.00 restricted 7.57 0.00 restricted 7.75 0.00 restricted 7.78 0.00 restricted 7.90 0.00 restricted 8.06 0.00 restricted 8.10 0.00 restricted 8.30 0.00 restricted 8.42 0.00 restricted 8.57 0.00 restricted 8.75 0.00 restricted 8.78 0.00 restricted 9.09 0.00 restricted 9.29 0.00 restricted 9.36 0.00 restricted 9.54 0.00 restricted 9.81 0.00 restricted 10.08 0.00 restricted 10.29 0.00 restricted 10.52 0.00 restricted 10.81 0.00 restricted 11.01 0.00 restricted 11.13 0.00 restricted 11.81 0.00 restricted 11.89 0.00 restricted 12.16 0.00 restricted 12.30 0.00 restricted 12.52 0.00 restricted 12.64 0.00 restricted 13.02 0.00 restricted 13.19 0.00 restricted 13.30 0.00 restricted 13.38 0.00 restricted 13.65 0.00 restricted 13.77 0.00 restricted 14.13 0.00 restricted 14.45 0.00 restricted 14.78 0.00 restricted 14.81 0.00 restricted 15.32 0.00 restricted 15.80 0.00 restricted 15.93 0.00 restricted 16.36 0.00 restricted 16.61 0.00 restricted 16.94 0.00 restricted 17.01 0.00 restricted 17.08 0.00 restricted 17.40 0.00 restricted 17.90 0.00 restricted 18.41 0.00 restricted 18.51 0.00 restricted 18.67 0.00 restricted 18.92 0.00 restricted 18.99 0.00 restricted 19.17 0.00 restricted 19.32 0.00 restricted 19.41 0.00 restricted 19.96 0.00 restricted 20.34 0.00 restricted 20.52 0.00 restricted 21.14 0.00 restricted 21.33 0.00 restricted 21.64 0.00 restricted 21.80 0.00 restricted 22.00 0.00 restricted 22.68 0.00 restricted 23.30 0.00 restricted 23.48 0.00 restricted 23.52 0.00 restricted 23.96 0.00 restricted 24.63 0.00 restricted 24.76 0.00 restricted 25.18 0.00 restricted 25.54 0.00 restricted 25.74 0.00 restricted 26.24 0.00 restricted 26.59 0.00 restricted 26.63 0.00 restricted 26.96 0.00 restricted 27.03 0.00 restricted 27.19 0.00 restricted 27.63 0.00 restricted 27.72 0.00 restricted 27.79 0.00 restricted 27.87 0.00 restricted 28.03 0.00 restricted 28.15 0.00 restricted 28.33 0.00 restricted 28.52 0.00 restricted 28.68 0.00 restricted 28.97 0.00 restricted 29.20 0.00 restricted 29.23 0.00 restricted 29.46 0.00 restricted 29.60 0.00 restricted 29.77 0.00 restricted 29.94 0.00 restricted 29.98 0.00 restricted 30.18 0.00 restricted 30.39 0.00 restricted 30.76 0.00 restricted 30.87 0.00 restricted 30.98 0.00 restricted 31.32 0.00 restricted 31.33 0.00 restricted 31.75 0.00 restricted 31.86 0.00 restricted 32.03 0.00 restricted 32.40 0.00 restricted 32.46 0.00 restricted 32.68 0.00 restricted 32.91 0.00 restricted 33.14 0.00 restricted 33.63 0.00 restricted 33.83 0.00 restricted 34.05 0.00 restricted 34.10 0.00 restricted 34.40 0.00 restricted 34.60 0.00 restricted 34.89 0.00 restricted 35.05 0.00 restricted 35.32 0.00 restricted 35.67 0.00 restricted 36.01 0.00 restricted 36.28 0.00 restricted 36.69 0.00 restricted 36.82 0.00 restricted 37.34 0.00 restricted 37.42 0.00 restricted 37.84 0.00 restricted 38.20 0.00 restricted 38.49 0.00 restricted 38.62 0.00 restricted 38.84 0.00 restricted 39.11 0.00 restricted 39.24 0.00 restricted 39.61 0.00 restricted 40.47 0.00 restricted 40.87 0.00 restricted 41.28 0.00 restricted 41.64 0.00 restricted 41.94 0.00 restricted 41.99 0.00 restricted 42.47 0.00 restricted 43.28 0.00 restricted 43.66 0.00 restricted 43.92 0.00 restricted 44.29 0.00 restricted 44.74 0.00 restricted 45.81 0.00 restricted 45.88 0.00 restricted 46.99 0.00 restricted 47.67 0.00 restricted 47.85 0.00 restricted 48.46 0.00 restricted 48.96 0.00 restricted 49.43 0.00 restricted 50.13 0.00 restricted 50.86 0.00 restricted 51.03 0.00 restricted 51.33 0.00 restricted 51.76 0.00 restricted 52.01 0.00 restricted 52.91 0.00 restricted 53.70 0.00 restricted 53.86 0.00 restricted 54.03 0.00 restricted 55.49 0.00 restricted 56.21 0.00 restricted 56.63 0.00 restricted 56.93 0.00 restricted 58.35 0.00 restricted 58.59 0.00 restricted 59.03 0.00 restricted 59.92 0.00 restricted 60.61 0.00 restricted 60.94 0.00 restricted 61.64 0.00 restricted 62.95 0.00 restricted 64.46 0.00 restricted 65.44 0.00 restricted 65.56 0.00 restricted 66.00 0.00 restricted 66.15 0.00 restricted 66.38 0.00 restricted 67.01 0.00 restricted 67.81 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 57 Total number of negative frequencies = 0 Number of lowest frequencies = 15 (frequency threshold = 500 ) Exact dos norm = 51.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 50.99 15.00 51.00 50.00 50.35 14.35 51.00 100.00 49.54 13.54 51.00 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 = 67.410 kcal/mol ( 0.107425) vibrational contribution to enthalpy correction = 73.910 kcal/mol ( 0.117782) vibrational contribution to Entropy = 43.335 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 = 0.117786 kcal/mol ( 73.912 kcal/mol)
- model vibrational DOS enthalpy correction = 0.117800 kcal/mol ( 73.921 kcal/mol)
- vibrational DOS Entropy = 0.000069 ( 43.606 cal/mol-k)
- model vibrational DOS Entropy = 0.000070 ( 43.640 cal/mol-k)
- original gas Energy = -920.367681 (-577539.435 kcal/mol)
- original gas Enthalpy = -920.246124 (-577463.156 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -920.246120 (-577463.154 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -920.246106 (-577463.145 kcal/mol, delta= 0.011)
- original gas Entropy = 0.000188 ( 118.166 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000189 ( 118.437 cal/mol-k,delta= 0.271)
- model DOS gas Entropy = 0.000189 ( 118.472 cal/mol-k,delta= 0.306)
- original gas Free Energy = -920.302268 (-577498.388 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -920.302394 (-577498.466 kcal/mol, delta= -0.079)
- model DOS gas Free Energy = -920.302396 (-577498.468 kcal/mol, delta= -0.080)
- original sol Free Energy = -920.327100 (-577513.970 kcal/mol)
- unadjusted DOS sol Free Energy = -920.327226 (-577514.049 kcal/mol)
- model DOS sol Free Energy = -920.327228 (-577514.050 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.117333 kcal/mol ( 73.627 kcal/mol)
- model vibrational DOS enthalpy correction = 0.118032 kcal/mol ( 74.066 kcal/mol)
- vibrational DOS Entropy = 0.000068 ( 42.694 cal/mol-k)
- model vibrational DOS Entropy = 0.000071 ( 44.378 cal/mol-k)
- original gas Energy = -920.367681 (-577539.435 kcal/mol)
- original gas Enthalpy = -920.246124 (-577463.156 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -920.246573 (-577463.438 kcal/mol, delta= -0.282)
- model DOS gas Enthalpy = -920.245874 (-577463.000 kcal/mol, delta= 0.157)
- original gas Entropy = 0.000188 ( 118.166 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000187 ( 117.525 cal/mol-k,delta= -0.641)
- model DOS gas Entropy = 0.000190 ( 119.209 cal/mol-k,delta= 1.043)
- original gas Free Energy = -920.302268 (-577498.388 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -920.302413 (-577498.479 kcal/mol, delta= -0.091)
- model DOS gas Free Energy = -920.302514 (-577498.542 kcal/mol, delta= -0.154)
- original sol Free Energy = -920.327100 (-577513.970 kcal/mol)
- unadjusted DOS sol Free Energy = -920.327246 (-577514.061 kcal/mol)
- model DOS sol Free Energy = -920.327346 (-577514.125 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.116823 kcal/mol ( 73.308 kcal/mol)
- model vibrational DOS enthalpy correction = 0.118417 kcal/mol ( 74.308 kcal/mol)
- vibrational DOS Entropy = 0.000062 ( 38.851 cal/mol-k)
- model vibrational DOS Entropy = 0.000068 ( 42.398 cal/mol-k)
- original gas Energy = -920.367681 (-577539.435 kcal/mol)
- original gas Enthalpy = -920.246124 (-577463.156 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -920.247083 (-577463.758 kcal/mol, delta= -0.602)
- model DOS gas Enthalpy = -920.245489 (-577462.758 kcal/mol, delta= 0.398)
- original gas Entropy = 0.000188 ( 118.166 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000181 ( 113.682 cal/mol-k,delta= -4.484)
- model DOS gas Entropy = 0.000187 ( 117.229 cal/mol-k,delta= -0.937)
- original gas Free Energy = -920.302268 (-577498.388 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -920.301097 (-577497.653 kcal/mol, delta= 0.735)
- model DOS gas Free Energy = -920.301188 (-577497.710 kcal/mol, delta= 0.678)
- original sol Free Energy = -920.327100 (-577513.970 kcal/mol)
- unadjusted DOS sol Free Energy = -920.325929 (-577513.235 kcal/mol)
- model DOS sol Free Energy = -920.326021 (-577513.293 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.032
2 -0.000 0.015
3 0.000 0.043
4 0.000 0.449
5 0.000 0.026
6 0.000 0.244
7 32.530 0.115
8 39.860 0.179
9 55.800 0.837
10 93.080 1.396
11 111.130 0.678
12 150.960 0.723
13 176.420 1.128
14 186.860 1.506
15 291.370 0.341
16 310.400 0.273
17 326.570 0.001
18 337.090 0.215
19 369.940 1.049
20 391.210 0.294
21 435.850 0.140
22 500.550 0.597
23 515.390 0.398
24 531.180 0.996
25 625.590 1.661
26 682.200 2.633
27 703.130 0.894
28 715.300 4.340
29 732.290 9.069
30 746.610 1.504
31 773.190 2.011
32 807.920 0.332
33 811.460 0.964
34 882.810 11.777
35 896.850 10.953
36 913.160 6.623
37 915.450 10.091
38 923.140 0.833
39 1048.250 20.085
40 1130.890 9.589
41 1153.220 3.903
42 1222.170 37.104
43 1295.370 36.912
44 1297.620 41.747
45 1305.850 47.705
46 1320.180 5.603
47 1402.990 1.792
48 1434.710 50.697
49 1454.240 17.496
50 1516.410 8.676
51 1537.380 31.791
52 1546.700 41.212
53 1589.490 20.338
54 1620.880 27.369
55 2998.510 83.580
56 3152.590 1.977
57 3163.790 7.068
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OXNIZHLAWKMVMX-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20283 102.709 97.957 85.807 -37.294 48.513 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
20282 102.709 97.957 85.807 -37.294 48.513 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
20281 102.709 97.957 85.807 -37.294 48.513 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
20280 102.709 97.957 85.807 -37.294 48.513 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
19647 105.299 101.009 88.312 -35.379 52.932 AB --> A + B "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
7718 111.460 106.382 93.817 -40.248 53.569 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
7717 111.460 106.382 93.817 -40.248 53.569 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
7716 111.460 106.382 93.817 -40.248 53.569 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
7715 111.460 106.382 93.817 -40.248 53.569 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
7714 109.375 104.694 92.928 -39.306 53.622 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
7713 109.375 104.694 92.928 -39.306 53.622 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
7712 109.375 104.694 92.928 -39.306 53.622 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
7711 109.375 104.694 92.928 -39.306 53.622 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
7710 105.085 100.519 88.027 -38.106 49.922 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
7709 105.085 100.519 88.027 -38.106 49.922 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
7708 105.085 100.519 88.027 -38.106 49.922 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
7707 105.085 100.519 88.027 -38.106 49.922 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
7706 115.992 111.255 98.368 -41.260 57.108 AB --> A + B "CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
7705 111.713 107.446 95.518 -40.359 55.159 AB --> A + B "CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
7704 107.060 102.803 89.642 -39.227 50.415 AB --> A + B "CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
7637 96.208 91.447 78.523 0.000 78.523 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
7636 96.208 91.447 78.523 0.000 78.523 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
7635 96.208 91.447 78.523 0.000 78.523 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
7634 96.208 91.447 78.523 0.000 78.523 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
7633 98.569 94.280 81.732 0.000 81.732 AB --> A + B "CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
5958 103.056 98.374 86.137 -39.508 46.629 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
5957 103.056 98.374 86.137 -39.508 46.629 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
5956 103.056 98.374 86.137 -39.508 46.629 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
5955 103.056 98.374 86.137 -39.508 46.629 AC + BD --> A + B + CD "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
5930 105.299 101.008 88.311 -40.599 47.711 AB --> A + B "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
All requests to Arrows were successful.
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
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.