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 = CN[C@H]([C@@H](c1ccccc1)O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 46726
Use id=% instead of esmiles to print other entries.
mformula = C10H15N1O1
iupac = (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
PubChem = 9294
PubChem LCSS = 9294
cas = 299-42-3
kegg = C01575 D00124
synonyms = Ephedrine; l-Ephedrine; (-)-Ephedrine; 299-42-3; Ephedrin; Ephedrol; Mandrin; Sanedrine; Fedrin; 1-Sedrin; Biophedrin; Ephedral; Ephedremal; Ephedrital; Ephedrosan; Ephedrotal; Ephedsol; Ephendronal; Ephoxamin; Kratedyn; L(-)-Ephedrine; Lexofedrin; Manadrin; Vencipon; Eciphin; Efedrin; Zephrol; Nasol; I-Sedrin; Ephedrine l-form; (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol; Ephedrine [USAN:BAN]; Norephedrine, N-methyl-; (L)-EPHEDRINE; racephedrine; Ephedrine (TN); Ephedrine hydrochloride; UNII-GN83C131XS; Ephedrine (USP); 1-Phenyl-2-methylaminopropanol; HSDB 3072; l-alpha-(1-Methylaminoethyl)benzyl alcohol; l-2-Methylamino-1-phenylpropanol; 1-2-Methylamino-1-phenylpropanol; Ephedrine, L-(-)-; 2-Methylamino-1-phenyl-1-propanol; NSC 8971; EINECS 206-080-5; NSC 170951; 1-Hydroxy-2-methylamino-1-phenylpropane; 1-Phenyl-1-hydroxy-2-methylaminopropane; alpha-Hydroxy-beta-methylaminopropylbenzene; EPHEDRINE SULFATE; 1-alpha-(1-Methylaminoethyl)benzyl alcohol; AI3-02761; GN83C131XS; alpha-(1-(Methylamino)ethyl)benzenemethanol; alpha-Hydroxy-beta-methyl amine propylbenzene; (-)-alpha-(1-Methylaminoethyl)benzyl alcohol; CHEBI:15407; KWGRBVOPPLSCSI-WPRPVWTQSA-N; l-Erythro-2-(methylamino)-1-phenylpropan-1-ol; (1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol; Ephedrine sulphate; Benzenemethanol, alpha-(1-(methylamino)ethyl)-, (R-(R*,S*))-; Sal-Phedrine; EPHEDRINE HCL; Neodurasina; Acunaso; (1R,2S)-1-phenyl-1-hydroxy-2-methylaminopropane; Benzenemethanol, alpha-(1-(methylamino)ethyl)-, (-)-; (-)-Ephedrine hemisulfate; Benzenemethanol, alpha-((1S)-1-(methylamino)ethyl)-, (alphaR)-; (+-)-Ephedrine; 1-EPHEDRINE; 649031_ALDRICH; C10H15NO; Benzenemethanol, .alpha.-[(1S)-1-(methylamino)ethyl]-, (.alpha.R)-; NSC170951; 1(-)ephedrine; PubChem5778; AC1Q3XJE; DEA Code 8113; (1R,2S)-2-methylamino-1-phenylpropan-1-ol; D0LG8E; EC 206-080-5; AC1L1SR1; SCHEMBL4785; Ephedrine [(-)-ephedrine]; Ambap299-42-3; Lopac0_000501; GTPL556; (1R,2S)-(-)-Ephedrin; CHEMBL211456; DTXSID0022985; ZINC74836; HY-B1195; PDSP2_001327; PDSP2_001330; (1R,2S)-(-)-Ephedrine, 98%; AKOS016011257; API0002561; CCG-204592; CS-4802; DB01364; FCH3471570; MCULE-1217859840; NCGC00162174-01; NCGC00162174-02; AJ-10340; AK122145; AN-24386; AN-41378; AN-44162; LS-63964; SBI-0051362.P003; (1R,2S)-2-Methylamino-1-phenyl-1-propanol; C01575; D00124; (1R*,2S*)-2-methylamino-1-phenyl-1-propanol; (1R,2S)-2-(methylamino)-1-phenyl-1-propanol; AB00375843_06; 299E423; A820118; SR-01000075166; (1R,2S)-(-)-2-Methylamino-1-phenyl-1-propanol; J-500280; SR-01000075166-1; (1R,2S)-(-)-2-(N-methylamino)-1-phenylpropan-1-ol; (1R,2S)-(-)-alpha-(1-Methylaminoethyl)benzenemethanol; UNII-03VRY66076 component KWGRBVOPPLSCSI-WPRPVWTQSA-N; 321-96-0; 6912-63-6
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 = 46726
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-615856-2018-5-14-22:37:1 (download)
homo-restricted.cube-615856-2018-5-14-22:37:1 (download)
cosmo.xyz-615856-2018-5-14-22:37:1 (download)
mo_orbital_nwchemarrows.out-642283-2018-5-15-9:38:34 (download)
image_resset: api/image_reset/46726
Calculation performed by Eric Bylaska - arrow7.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 106000.500000 seconds (1 days 5 hours 26 minutes 40 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 46726
iupac = (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
mformula = C10H15N1O1
inchi = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
inchikey = KWGRBVOPPLSCSI-WPRPVWTQSA-N
esmiles = CN[C@H]([C@@H](c1ccccc1)O)C 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 = -520.232827 Hartrees
enthalpy correct.= 0.248099 Hartrees
entropy = 108.105 cal/mol-K
solvation energy = -7.965 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.755 kcal/mol
Honig cavity dispersion = 9.476 kcal/mol
ASA solvent accesible surface area = 379.029 Angstrom2
ASA solvent accesible volume = 343.687 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 27
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.53832
2 Stretch C1 H13 1.09039
3 Stretch C1 H14 1.09284
4 Stretch C1 H15 1.08884
5 Stretch C2 C3 1.54662
6 Stretch C2 N11 1.46227
7 Stretch C2 H16 1.09303
8 Stretch C3 C4 1.52254
9 Stretch C3 O10 1.42868
10 Stretch C3 H17 1.09026
11 Stretch C4 C5 1.39339
12 Stretch C4 C9 1.39847
13 Stretch C5 C6 1.39297
14 Stretch C5 H18 1.08053
15 Stretch C6 C7 1.38849
16 Stretch C6 H19 1.08175
17 Stretch C7 C8 1.39207
18 Stretch C7 H20 1.08138
19 Stretch C8 C9 1.38869
20 Stretch C8 H21 1.08173
21 Stretch C9 H22 1.08243
22 Stretch O10 H23 0.96209
23 Stretch N11 C12 1.45591
24 Stretch N11 H24 1.01218
25 Stretch C12 H25 1.09186
26 Stretch C12 H26 1.09840
27 Stretch C12 H27 1.08971
28 Bend C2 C1 H13 111.29214
29 Bend C2 C1 H14 111.49118
30 Bend C2 C1 H15 110.86978
31 Bend H13 C1 H14 108.50682
32 Bend H13 C1 H15 107.51081
33 Bend H14 C1 H15 106.98104
34 Bend C1 C2 C3 112.25533
35 Bend C1 C2 N11 115.32673
36 Bend C1 C2 H16 107.76120
37 Bend C3 C2 N11 107.47530
38 Bend C3 C2 H16 107.02928
39 Bend N11 C2 H16 106.54893
40 Bend C2 C3 C4 113.55755
41 Bend C2 C3 O10 110.72255
42 Bend C2 C3 H17 106.30767
43 Bend C4 C3 O10 113.13332
44 Bend C4 C3 H17 108.55588
45 Bend O10 C3 H17 103.83987
46 Bend C3 C4 C5 122.03398
47 Bend C3 C4 C9 119.73356
48 Bend C5 C4 C9 118.21958
49 Bend C4 C5 C6 120.90261
50 Bend C4 C5 H18 119.75971
51 Bend C6 C5 H18 119.31892
52 Bend C5 C6 C7 120.32296
53 Bend C5 C6 H19 119.58361
54 Bend C7 C6 H19 120.09142
55 Bend C6 C7 C8 119.32162
56 Bend C6 C7 H20 120.37960
57 Bend C8 C7 H20 120.29610
58 Bend C7 C8 C9 120.19123
59 Bend C7 C8 H21 120.08770
60 Bend C9 C8 H21 119.72055
61 Bend C4 C9 C8 121.02936
62 Bend C4 C9 H22 119.83265
63 Bend C8 C9 H22 119.13468
64 Bend C3 O10 H23 108.83564
65 Bend C2 N11 C12 116.23542
66 Bend C2 N11 H24 109.54330
67 Bend C12 N11 H24 111.18468
68 Bend N11 C12 H25 109.39794
69 Bend N11 C12 H26 115.23316
70 Bend N11 C12 H27 109.02206
71 Bend H25 C12 H26 107.67570
72 Bend H25 C12 H27 107.39510
73 Bend H26 C12 H27 107.83656
74 Dihedral C1 C2 C3 C4 -65.64004
75 Dihedral C1 C2 C3 O10 62.90915
76 Dihedral C1 C2 C3 H17 175.06698
77 Dihedral C1 C2 N11 C12 59.00789
78 Dihedral C1 C2 N11 H24 -68.03739
79 Dihedral C2 C3 C4 C5 122.12985
80 Dihedral C2 C3 C4 C9 -59.19941
81 Dihedral C2 C3 O10 H23 -64.40109
82 Dihedral C2 N11 C12 H25 59.23730
83 Dihedral C2 N11 C12 H26 -62.21573
84 Dihedral C2 N11 C12 H27 176.40864
85 Dihedral C3 C2 C1 H13 56.18444
86 Dihedral C3 C2 C1 H14 -65.11927
87 Dihedral C3 C2 C1 H15 175.80072
88 Dihedral C3 C2 N11 C12 -174.95708
89 Dihedral C3 C2 N11 H24 57.99764
90 Dihedral C3 C4 C5 C6 179.95117
91 Dihedral C3 C4 C5 H18 1.53748
92 Dihedral C3 C4 C9 C8 -179.74774
93 Dihedral C3 C4 C9 H22 -0.41445
94 Dihedral C4 C3 C2 N11 166.52354
95 Dihedral C4 C3 C2 H16 52.39802
96 Dihedral C4 C3 O10 H23 64.37694
97 Dihedral C4 C5 C6 C7 -0.56727
98 Dihedral C4 C5 C6 H19 179.94862
99 Dihedral C4 C9 C8 C7 0.09302
100 Dihedral C4 C9 C8 H21 179.82981
101 Dihedral C5 C4 C3 O10 -5.17374
102 Dihedral C5 C4 C3 H17 -119.86951
103 Dihedral C5 C4 C9 C8 -1.02659
104 Dihedral C5 C4 C9 H22 178.30670
105 Dihedral C5 C6 C7 C8 -0.39233
106 Dihedral C5 C6 C7 H20 -179.79882
107 Dihedral C6 C5 C4 C9 1.26111
108 Dihedral C6 C7 C8 C9 0.62557
109 Dihedral C6 C7 C8 H21 -179.11025
110 Dihedral C7 C6 C5 H18 177.85332
111 Dihedral C7 C8 C9 H22 -179.24485
112 Dihedral C8 C7 C6 H19 179.08915
113 Dihedral C9 C4 C3 O10 173.49701
114 Dihedral C9 C4 C3 H17 58.80123
115 Dihedral C9 C4 C5 H18 -177.15258
116 Dihedral C9 C8 C7 H20 -179.96744
117 Dihedral O10 C3 C2 N11 -64.92728
118 Dihedral O10 C3 C2 H16 -179.05279
119 Dihedral N11 C2 C1 H13 179.73271
120 Dihedral N11 C2 C1 H14 58.42900
121 Dihedral N11 C2 C1 H15 -60.65101
122 Dihedral N11 C2 C3 H17 47.23056
123 Dihedral C12 N11 C2 H16 -60.51038
124 Dihedral H13 C1 C2 H16 -61.41909
125 Dihedral H14 C1 C2 H16 177.27720
126 Dihedral H15 C1 C2 H16 58.19719
127 Dihedral H16 C2 C3 H17 -66.89496
128 Dihedral H16 C2 N11 H24 172.44434
129 Dihedral H17 C3 O10 H23 -178.12923
130 Dihedral H18 C5 C6 H19 -1.63079
131 Dihedral H19 C6 C7 H20 -0.31734
132 Dihedral H20 C7 C8 H21 0.29674
133 Dihedral H21 C8 C9 H22 0.49194
134 Dihedral H24 N11 C12 H25 -174.53676
135 Dihedral H24 N11 C12 H26 64.01021
136 Dihedral H24 N11 C12 H27 -57.36542
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 46726
iupac = (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
mformula = C10H15N1O1
InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
smiles = CN[C@H]([C@@H](c1ccccc1)O)C
esmiles = CN[C@H]([C@@H](c1ccccc1)O)C 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
---------- 67.20 eV
----------
--- -- ---
---- ----
----------
---- ----
-- -- -- -
--- -- ---
---- ----
---- ----
- - - - --
-- -- -- -
7 - - - -
9 - - - -
9 - - - -
10 - - - -
9 - - - -
9 - - - -
8 - - - -
7 - - - -
8 - - - -
8 - - - -
- - - - --
6 - - - -
8 - - - -
13 - - - -
13 - - - -
12 - - - -
10 - - - -
6 - - - -
13 - - - -
14 - - - -
17 - - - -
19 - - - -
13 - - - -
--- -- --- LUMO= -0.67 eV
HOMO= -6.29 eV +++ ++ +++
+ + + + ++
6 + + + +
6 + + + +
++++ ++++
+++ ++ +++
++++ ++++
+++ ++ +++
++++ ++++
-28.35 eV ++++++++++
spin eig occ ---------------------------- restricted -28.35 2.00 restricted -24.72 2.00 restricted -23.61 2.00 restricted -21.38 2.00 restricted -20.52 2.00 restricted -20.33 2.00 restricted -18.91 2.00 restricted -18.11 2.00 restricted -16.72 2.00 restricted -16.39 2.00 restricted -16.01 2.00 restricted -14.59 2.00 restricted -13.93 2.00 restricted -13.10 2.00 restricted -12.96 2.00 restricted -12.51 2.00 restricted -12.27 2.00 restricted -12.04 2.00 restricted -11.97 2.00 restricted -11.58 2.00 restricted -10.96 2.00 restricted -10.82 2.00 restricted -10.63 2.00 restricted -10.32 2.00 restricted -10.17 2.00 restricted -9.82 2.00 restricted -9.64 2.00 restricted -9.44 2.00 restricted -9.21 2.00 restricted -8.11 2.00 restricted -7.22 2.00 restricted -7.02 2.00 restricted -6.29 2.00 restricted -0.67 0.00 restricted -0.54 0.00 restricted -0.30 0.00 restricted 0.05 0.00 restricted 0.12 0.00 restricted 0.33 0.00 restricted 0.47 0.00 restricted 0.63 0.00 restricted 0.80 0.00 restricted 0.99 0.00 restricted 1.15 0.00 restricted 1.17 0.00 restricted 1.34 0.00 restricted 1.61 0.00 restricted 1.77 0.00 restricted 1.87 0.00 restricted 1.88 0.00 restricted 2.13 0.00 restricted 2.28 0.00 restricted 2.56 0.00 restricted 2.62 0.00 restricted 2.67 0.00 restricted 2.91 0.00 restricted 2.97 0.00 restricted 3.04 0.00 restricted 3.12 0.00 restricted 3.27 0.00 restricted 3.30 0.00 restricted 3.34 0.00 restricted 3.44 0.00 restricted 3.55 0.00 restricted 3.60 0.00 restricted 3.62 0.00 restricted 3.70 0.00 restricted 3.76 0.00 restricted 3.99 0.00 restricted 4.13 0.00 restricted 4.22 0.00 restricted 4.23 0.00 restricted 4.30 0.00 restricted 4.47 0.00 restricted 4.57 0.00 restricted 4.68 0.00 restricted 4.80 0.00 restricted 4.91 0.00 restricted 5.04 0.00 restricted 5.04 0.00 restricted 5.18 0.00 restricted 5.28 0.00 restricted 5.40 0.00 restricted 5.50 0.00 restricted 5.67 0.00 restricted 5.82 0.00 restricted 5.90 0.00 restricted 6.08 0.00 restricted 6.29 0.00 restricted 6.46 0.00 restricted 6.53 0.00 restricted 6.74 0.00 restricted 6.88 0.00 restricted 6.99 0.00 restricted 7.11 0.00 restricted 7.23 0.00 restricted 7.47 0.00 restricted 7.53 0.00 restricted 7.69 0.00 restricted 7.79 0.00 restricted 7.94 0.00 restricted 8.12 0.00 restricted 8.24 0.00 restricted 8.34 0.00 restricted 8.41 0.00 restricted 8.60 0.00 restricted 8.80 0.00 restricted 8.87 0.00 restricted 9.01 0.00 restricted 9.24 0.00 restricted 9.48 0.00 restricted 9.53 0.00 restricted 9.71 0.00 restricted 9.98 0.00 restricted 10.13 0.00 restricted 10.59 0.00 restricted 10.65 0.00 restricted 11.43 0.00 restricted 11.65 0.00 restricted 11.85 0.00 restricted 12.24 0.00 restricted 12.28 0.00 restricted 12.50 0.00 restricted 12.82 0.00 restricted 12.97 0.00 restricted 13.01 0.00 restricted 13.26 0.00 restricted 13.56 0.00 restricted 13.69 0.00 restricted 13.96 0.00 restricted 14.08 0.00 restricted 14.15 0.00 restricted 14.40 0.00 restricted 14.74 0.00 restricted 14.82 0.00 restricted 15.01 0.00 restricted 15.13 0.00 restricted 15.26 0.00 restricted 15.45 0.00 restricted 15.50 0.00 restricted 15.60 0.00 restricted 15.72 0.00 restricted 15.96 0.00 restricted 16.10 0.00 restricted 16.11 0.00 restricted 16.16 0.00 restricted 16.62 0.00 restricted 16.86 0.00 restricted 16.97 0.00 restricted 17.11 0.00 restricted 17.30 0.00 restricted 17.37 0.00 restricted 17.47 0.00 restricted 17.55 0.00 restricted 17.73 0.00 restricted 17.91 0.00 restricted 18.04 0.00 restricted 18.23 0.00 restricted 18.31 0.00 restricted 18.37 0.00 restricted 18.49 0.00 restricted 18.71 0.00 restricted 18.86 0.00 restricted 19.06 0.00 restricted 19.18 0.00 restricted 19.34 0.00 restricted 19.65 0.00 restricted 19.73 0.00 restricted 20.10 0.00 restricted 20.33 0.00 restricted 20.48 0.00 restricted 20.80 0.00 restricted 20.90 0.00 restricted 21.16 0.00 restricted 21.52 0.00 restricted 21.69 0.00 restricted 21.88 0.00 restricted 22.04 0.00 restricted 22.51 0.00 restricted 22.88 0.00 restricted 23.33 0.00 restricted 23.69 0.00 restricted 23.99 0.00 restricted 24.07 0.00 restricted 24.36 0.00 restricted 25.31 0.00 restricted 25.70 0.00 restricted 25.81 0.00 restricted 26.13 0.00 restricted 26.38 0.00 restricted 26.57 0.00 restricted 27.05 0.00 restricted 27.16 0.00 restricted 27.55 0.00 restricted 27.76 0.00 restricted 27.88 0.00 restricted 28.30 0.00 restricted 28.65 0.00 restricted 28.76 0.00 restricted 28.92 0.00 restricted 29.14 0.00 restricted 29.41 0.00 restricted 29.56 0.00 restricted 29.96 0.00 restricted 30.44 0.00 restricted 30.69 0.00 restricted 30.82 0.00 restricted 31.03 0.00 restricted 31.27 0.00 restricted 31.51 0.00 restricted 31.64 0.00 restricted 31.79 0.00 restricted 32.13 0.00 restricted 32.17 0.00 restricted 32.37 0.00 restricted 32.63 0.00 restricted 33.08 0.00 restricted 33.19 0.00 restricted 33.24 0.00 restricted 33.37 0.00 restricted 33.81 0.00 restricted 33.97 0.00 restricted 34.40 0.00 restricted 34.59 0.00 restricted 34.75 0.00 restricted 35.26 0.00 restricted 35.47 0.00 restricted 35.84 0.00 restricted 35.99 0.00 restricted 36.18 0.00 restricted 36.34 0.00 restricted 36.47 0.00 restricted 36.77 0.00 restricted 36.91 0.00 restricted 37.09 0.00 restricted 37.31 0.00 restricted 37.35 0.00 restricted 37.61 0.00 restricted 37.69 0.00 restricted 37.95 0.00 restricted 38.08 0.00 restricted 38.39 0.00 restricted 38.64 0.00 restricted 38.84 0.00 restricted 38.92 0.00 restricted 39.10 0.00 restricted 39.25 0.00 restricted 39.74 0.00 restricted 39.79 0.00 restricted 40.00 0.00 restricted 40.13 0.00 restricted 40.26 0.00 restricted 40.85 0.00 restricted 41.00 0.00 restricted 41.27 0.00 restricted 41.40 0.00 restricted 41.48 0.00 restricted 41.69 0.00 restricted 42.13 0.00 restricted 42.30 0.00 restricted 42.69 0.00 restricted 42.77 0.00 restricted 43.11 0.00 restricted 43.18 0.00 restricted 43.45 0.00 restricted 43.98 0.00 restricted 44.44 0.00 restricted 44.71 0.00 restricted 44.76 0.00 restricted 45.17 0.00 restricted 45.65 0.00 restricted 46.11 0.00 restricted 46.48 0.00 restricted 46.98 0.00 restricted 47.85 0.00 restricted 48.08 0.00 restricted 48.19 0.00 restricted 48.56 0.00 restricted 48.97 0.00 restricted 50.54 0.00 restricted 51.35 0.00 restricted 52.14 0.00 restricted 53.19 0.00 restricted 54.36 0.00 restricted 54.45 0.00 restricted 54.59 0.00 restricted 54.89 0.00 restricted 55.32 0.00 restricted 55.92 0.00 restricted 56.66 0.00 restricted 57.28 0.00 restricted 59.70 0.00 restricted 60.85 0.00 restricted 62.31 0.00 restricted 62.78 0.00 restricted 63.30 0.00 restricted 63.81 0.00 restricted 65.56 0.00 restricted 67.20 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 81 Total number of negative frequencies = 0 Number of lowest frequencies = 15 (frequency threshold = 500 ) Exact dos norm = 75.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 75.00 14.99 75.00 50.00 74.67 14.67 75.00 100.00 74.09 14.09 75.00 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 = 147.474 kcal/mol ( 0.235014) vibrational contribution to enthalpy correction = 153.316 kcal/mol ( 0.244324) vibrational contribution to Entropy = 36.030 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 = 0.244328 kcal/mol ( 153.318 kcal/mol)
- model vibrational DOS enthalpy correction = 0.244330 kcal/mol ( 153.320 kcal/mol)
- vibrational DOS Entropy = 0.000058 ( 36.162 cal/mol-k)
- model vibrational DOS Entropy = 0.000058 ( 36.167 cal/mol-k)
- original gas Energy = -520.232827 (-326451.025 kcal/mol)
- original gas Enthalpy = -519.984728 (-326295.341 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -519.984725 (-326295.338 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -519.984722 (-326295.337 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000172 ( 108.105 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000172 ( 108.237 cal/mol-k,delta= 0.132)
- model DOS gas Entropy = 0.000172 ( 108.242 cal/mol-k,delta= 0.137)
- original gas Free Energy = -520.036092 (-326327.572 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -520.036151 (-326327.609 kcal/mol, delta= -0.037)
- model DOS gas Free Energy = -520.036151 (-326327.609 kcal/mol, delta= -0.037)
- original sol Free Energy = -520.048785 (-326335.537 kcal/mol)
- unadjusted DOS sol Free Energy = -520.048844 (-326335.574 kcal/mol)
- model DOS sol Free Energy = -520.048844 (-326335.574 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.244139 kcal/mol ( 153.200 kcal/mol)
- model vibrational DOS enthalpy correction = 0.244500 kcal/mol ( 153.426 kcal/mol)
- vibrational DOS Entropy = 0.000058 ( 36.469 cal/mol-k)
- model vibrational DOS Entropy = 0.000059 ( 37.185 cal/mol-k)
- original gas Energy = -520.232827 (-326451.025 kcal/mol)
- original gas Enthalpy = -519.984728 (-326295.341 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -519.984913 (-326295.457 kcal/mol, delta= -0.116)
- model DOS gas Enthalpy = -519.984552 (-326295.230 kcal/mol, delta= 0.110)
- original gas Entropy = 0.000172 ( 108.105 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000173 ( 108.544 cal/mol-k,delta= 0.439)
- model DOS gas Entropy = 0.000174 ( 109.260 cal/mol-k,delta= 1.155)
- original gas Free Energy = -520.036092 (-326327.572 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -520.036486 (-326327.819 kcal/mol, delta= -0.247)
- model DOS gas Free Energy = -520.036465 (-326327.806 kcal/mol, delta= -0.234)
- original sol Free Energy = -520.048785 (-326335.537 kcal/mol)
- unadjusted DOS sol Free Energy = -520.049179 (-326335.784 kcal/mol)
- model DOS sol Free Energy = -520.049158 (-326335.771 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.243852 kcal/mol ( 153.019 kcal/mol)
- model vibrational DOS enthalpy correction = 0.244858 kcal/mol ( 153.651 kcal/mol)
- vibrational DOS Entropy = 0.000056 ( 34.941 cal/mol-k)
- model vibrational DOS Entropy = 0.000059 ( 36.870 cal/mol-k)
- original gas Energy = -520.232827 (-326451.025 kcal/mol)
- original gas Enthalpy = -519.984728 (-326295.341 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -519.985201 (-326295.637 kcal/mol, delta= -0.297)
- model DOS gas Enthalpy = -519.984194 (-326295.006 kcal/mol, delta= 0.335)
- original gas Entropy = 0.000172 ( 108.105 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000171 ( 107.016 cal/mol-k,delta= -1.089)
- model DOS gas Entropy = 0.000174 ( 108.946 cal/mol-k,delta= 0.841)
- original gas Free Energy = -520.036092 (-326327.572 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -520.036047 (-326327.544 kcal/mol, delta= 0.028)
- model DOS gas Free Energy = -520.035958 (-326327.488 kcal/mol, delta= 0.084)
- original sol Free Energy = -520.048785 (-326335.537 kcal/mol)
- unadjusted DOS sol Free Energy = -520.048740 (-326335.509 kcal/mol)
- model DOS sol Free Energy = -520.048651 (-326335.453 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.191
2 -0.000 0.085
3 -0.000 0.205
4 -0.000 0.116
5 0.000 0.190
6 0.000 0.165
7 39.010 0.266
8 68.730 0.166
9 100.220 0.523
10 132.810 0.441
11 200.570 1.132
12 215.410 0.404
13 231.210 3.398
14 252.570 0.215
15 269.510 0.761
16 305.050 2.428
17 333.670 5.592
18 356.390 90.044
19 413.550 5.942
20 423.030 4.184
21 454.870 1.706
22 517.000 8.277
23 642.460 0.322
24 647.240 15.713
25 655.410 15.752
26 718.260 31.443
27 739.870 4.005
28 773.740 63.532
29 822.140 2.707
30 857.100 15.066
31 862.200 0.123
32 925.100 8.709
33 933.650 1.180
34 990.100 3.068
35 993.680 18.032
36 1004.590 0.201
37 1019.750 0.597
38 1045.500 7.375
39 1059.940 14.991
40 1078.360 7.610
41 1104.810 2.523
42 1121.410 15.265
43 1152.580 56.998
44 1163.040 5.143
45 1184.120 0.974
46 1202.890 9.607
47 1208.580 5.373
48 1218.130 10.385
49 1249.210 11.087
50 1302.520 0.365
51 1333.820 0.235
52 1353.490 1.356
53 1363.120 0.450
54 1368.640 4.256
55 1405.160 10.174
56 1431.260 26.214
57 1461.900 2.166
58 1486.650 15.818
59 1496.270 0.969
60 1503.100 29.679
61 1508.120 7.043
62 1515.720 5.336
63 1527.370 9.949
64 1539.040 25.941
65 1623.630 4.212
66 1643.580 2.065
67 2960.260 61.572
68 3030.120 2.114
69 3033.670 14.217
70 3046.640 30.617
71 3070.090 8.380
72 3085.410 13.672
73 3089.770 37.866
74 3103.520 24.426
75 3157.990 0.098
76 3164.400 0.303
77 3178.200 0.930
78 3199.500 0.981
79 3212.400 0.061
80 3529.610 2.567
81 3796.190 11.755
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = KWGRBVOPPLSCSI-WPRPVWTQSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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.