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 = COc1c[c]c(cc1N(=O)=O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 72669
Use id=% instead of esmiles to print other entries.
mformula = C7H5N2O5
iupac = 1-methoxy-2,4-dinitrobenzene anion
PubChem = 8385
PubChem LCSS = 8385
cas = 119-27-7
kegg = C21159
synonyms = 2,4-DINITROANISOLE; 1-Methoxy-2,4-dinitrobenzene; 119-27-7; Dinitroanisole; Benzene, 1-methoxy-2,4-dinitro-; 2,4-Dinitroanisol; 2,4-Dinitrophenyl methyl ether; Anisole, 2,4-dinitro-; 1-Methoxy-2,4-dinitro-benzene; 2,4-Dinitrophenylmethyl ether; NSC 8733; 2,4-Nitroanisole; 2,4-Dinitro-1-methoxy-benzene; UNII-1L0OD70295; .alpha.-Dinitroanisole; CHEBI:84559; 1L0OD70295; Caswell No. 388A; CCRIS 1803; EINECS 204-310-9; EPA Pesticide Chemical Code 037503; BRN 1881474; AI3-00184; alpha-Dinitroanisole; WLN: WNR BO1 ENW; DSSTox_CID_21366; DSSTox_RID_79701; DSSTox_GSID_41366; 4-06-00-01372 (Beilstein Handbook Reference); SCHEMBL397931; CHEMBL167820; DTXSID9041366; SCHEMBL10548431; NSC8733; Anisole, 2,4-dinitro- (8CI); NSC-8733; ZINC3875819; Tox21_302199; BBL002781; MFCD00035745; STK389285; AKOS000121216; MCULE-8091546741; NCGC00255537-01; CAS-119-27-7; L080; VS-01209; DB-041458; D0816; FT-0610199; C21159; A804240; Q209211; W-108522
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 = 72669
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-477715-2022-4-19-14:59:50 (download)
lumo-restricted.cube-477715-2022-4-19-14:59:50 (download)
mo_orbital_tifany-162748.out00-780327-2022-7-25-11:53:31 (download)
image_resset: api/image_reset/72669
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 13978.800000 seconds (0 days 3 hours 52 minutes 58 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 72669
iupac = 1-methoxy-2,4-dinitrobenzene anion
mformula = C7H5N2O5
inchi = InChI=1S/C7H5N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h3-4H,1H3
inchikey = RRTQSWNNDYTBSG-UHFFFAOYSA-N
esmiles = COc1c[c]c(cc1N(=O)=O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -755.413855 Hartrees
enthalpy correct.= 0.135275 Hartrees
entropy = 113.792 cal/mol-K
solvation energy = -58.925 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.665 kcal/mol
Honig cavity dispersion = 9.027 kcal/mol
ASA solvent accesible surface area = 361.096 Angstrom2
ASA solvent accesible volume = 345.289 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 O2 1.42563
2 Stretch C1 H15 1.09488
3 Stretch C1 H16 1.09268
4 Stretch C1 H17 1.08740
5 Stretch O2 C5 1.38047
6 Stretch N3 C4 1.45085
7 Stretch N3 O13 1.23663
8 Stretch N3 O14 1.23147
9 Stretch C4 C5 1.41375
10 Stretch C4 C9 1.39136
11 Stretch C5 C6 1.38720
12 Stretch C6 C7 1.40843
13 Stretch C6 H18 1.08901
14 Stretch C7 C8 1.39316
15 Stretch C8 C9 1.38978
16 Stretch C8 N10 1.50211
17 Stretch C9 H19 1.07827
18 Stretch N10 O11 1.23777
19 Stretch N10 O12 1.22057
20 Bend O2 C1 H15 110.88814
21 Bend O2 C1 H16 111.36778
22 Bend O2 C1 H17 106.69707
23 Bend H15 C1 H16 108.72667
24 Bend H15 C1 H17 109.32880
25 Bend H16 C1 H17 109.80219
26 Bend C1 O2 C5 111.94329
27 Bend C4 N3 O13 118.06247
28 Bend C4 N3 O14 118.88356
29 Bend O13 N3 O14 123.04007
30 Bend N3 C4 C5 122.64632
31 Bend N3 C4 C9 118.22392
32 Bend C5 C4 C9 119.12265
33 Bend O2 C5 C4 121.28089
34 Bend O2 C5 C6 120.00941
35 Bend C4 C5 C6 118.60694
36 Bend C5 C6 C7 124.91124
37 Bend C5 C6 H18 115.06878
38 Bend C7 C6 H18 119.96633
39 Bend C6 C7 C8 112.02791
40 Bend C7 C8 C9 126.56367
41 Bend C7 C8 N10 118.41753
42 Bend C9 C8 N10 115.00444
43 Bend C4 C9 C8 117.87466
44 Bend C4 C9 H19 119.55299
45 Bend C8 C9 H19 122.57147
46 Bend C8 N10 O11 117.88944
47 Bend C8 N10 O12 119.12103
48 Bend O11 N10 O12 122.97406
49 Dihedral C1 O2 C5 C4 -102.20741
50 Dihedral C1 O2 C5 C6 74.05534
51 Dihedral O2 C5 C4 N3 -12.63086
52 Dihedral O2 C5 C4 C9 168.35727
53 Dihedral O2 C5 C6 C7 -168.15757
54 Dihedral O2 C5 C6 H18 9.16486
55 Dihedral N3 C4 C5 C6 171.05531
56 Dihedral N3 C4 C9 C8 -178.33135
57 Dihedral N3 C4 C9 H19 1.33453
58 Dihedral C4 C5 C6 C7 8.20447
59 Dihedral C4 C5 C6 H18 -174.47310
60 Dihedral C4 C9 C8 C7 7.58557
61 Dihedral C4 C9 C8 N10 -171.00458
62 Dihedral C5 O2 C1 H15 62.59309
63 Dihedral C5 O2 C1 H16 -58.62608
64 Dihedral C5 O2 C1 H17 -178.43776
65 Dihedral C5 C4 N3 O13 157.58609
66 Dihedral C5 C4 N3 O14 -23.72813
67 Dihedral C5 C4 C9 C8 0.72436
68 Dihedral C5 C4 C9 H19 -179.60976
69 Dihedral C5 C6 C7 C8 -0.77277
70 Dihedral C6 C5 C4 C9 -7.95656
71 Dihedral C6 C7 C8 C9 -7.42898
72 Dihedral C6 C7 C8 N10 171.11824
73 Dihedral C7 C8 C9 H19 -172.06953
74 Dihedral C7 C8 N10 O11 179.71089
75 Dihedral C7 C8 N10 O12 -1.67661
76 Dihedral C8 C7 C6 H18 -177.97307
77 Dihedral C9 C4 N3 O13 -23.39359
78 Dihedral C9 C4 N3 O14 155.29218
79 Dihedral C9 C8 N10 O11 -1.57662
80 Dihedral C9 C8 N10 O12 177.03588
81 Dihedral N10 C8 C9 H19 9.34032
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 72669
iupac = 1-methoxy-2,4-dinitrobenzene anion
mformula = C7H5N2O5
InChI = InChI=1S/C7H5N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h3-4H,1H3
smiles = COc1c[c]c(cc1N(=O)=O)N(=O)=O
esmiles = COc1c[c]c(cc1N(=O)=O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 67.99 eV
---- ----
----------
--- -- ---
----------
---- ----
-- -- -- -
--- -- ---
--- -- ---
-- -- -- -
--- -- ---
-- -- -- -
6 - - - -
6 - - - -
8 - - - -
8 - - - -
8 - - - -
9 - - - -
11 - - - -
9 - - - -
6 - - - -
- - - - --
- - - - --
10 - - - -
7 - - - -
9 - - - -
9 - - - -
7 - - - -
13 - - - -
14 - - - -
13 - - - -
16 - - - -
11 - - - -
-- -- -- -
---- ---- LUMO= -3.11 eV
HOMO= -5.88 eV ++++++++++
++++ ++++
8 + + + +
+++ ++ +++
++ ++ ++ +
6 + + + +
+++ ++ +++
++++ ++++
++++ ++++
++++++++++
+++ ++ +++
-34.04 eV ++++ ++++
spin eig occ ---------------------------- restricted -34.04 2.00 restricted -33.86 2.00 restricted -29.41 2.00 restricted -29.21 2.00 restricted -29.12 2.00 restricted -24.38 2.00 restricted -22.56 2.00 restricted -21.44 2.00 restricted -19.78 2.00 restricted -19.46 2.00 restricted -18.12 2.00 restricted -16.94 2.00 restricted -16.36 2.00 restricted -15.93 2.00 restricted -15.17 2.00 restricted -14.91 2.00 restricted -14.89 2.00 restricted -14.60 2.00 restricted -14.57 2.00 restricted -13.64 2.00 restricted -13.34 2.00 restricted -12.99 2.00 restricted -12.37 2.00 restricted -11.95 2.00 restricted -10.88 2.00 restricted -10.61 2.00 restricted -9.93 2.00 restricted -9.42 2.00 restricted -9.35 2.00 restricted -9.21 2.00 restricted -9.03 2.00 restricted -8.84 2.00 restricted -8.62 2.00 restricted -8.22 2.00 restricted -7.47 2.00 restricted -7.31 2.00 restricted -5.88 2.00 restricted -3.11 0.00 restricted -2.84 0.00 restricted -0.51 0.00 restricted -0.18 0.00 restricted -0.02 0.00 restricted 0.27 0.00 restricted 0.52 0.00 restricted 0.61 0.00 restricted 1.02 0.00 restricted 1.06 0.00 restricted 1.39 0.00 restricted 1.54 0.00 restricted 1.69 0.00 restricted 2.04 0.00 restricted 2.11 0.00 restricted 2.32 0.00 restricted 2.37 0.00 restricted 2.77 0.00 restricted 2.86 0.00 restricted 2.94 0.00 restricted 3.05 0.00 restricted 3.20 0.00 restricted 3.27 0.00 restricted 3.40 0.00 restricted 3.51 0.00 restricted 3.69 0.00 restricted 3.78 0.00 restricted 3.97 0.00 restricted 4.04 0.00 restricted 4.16 0.00 restricted 4.30 0.00 restricted 4.38 0.00 restricted 4.42 0.00 restricted 4.56 0.00 restricted 4.81 0.00 restricted 4.97 0.00 restricted 5.05 0.00 restricted 5.14 0.00 restricted 5.31 0.00 restricted 5.37 0.00 restricted 5.49 0.00 restricted 5.67 0.00 restricted 5.87 0.00 restricted 6.20 0.00 restricted 6.23 0.00 restricted 6.32 0.00 restricted 6.59 0.00 restricted 6.86 0.00 restricted 6.93 0.00 restricted 7.24 0.00 restricted 7.28 0.00 restricted 7.37 0.00 restricted 7.51 0.00 restricted 7.58 0.00 restricted 7.78 0.00 restricted 7.79 0.00 restricted 8.11 0.00 restricted 8.32 0.00 restricted 8.37 0.00 restricted 8.53 0.00 restricted 8.67 0.00 restricted 8.80 0.00 restricted 8.89 0.00 restricted 9.02 0.00 restricted 9.13 0.00 restricted 9.28 0.00 restricted 9.53 0.00 restricted 9.76 0.00 restricted 9.88 0.00 restricted 9.88 0.00 restricted 10.02 0.00 restricted 10.14 0.00 restricted 10.53 0.00 restricted 10.96 0.00 restricted 11.56 0.00 restricted 11.84 0.00 restricted 12.08 0.00 restricted 12.31 0.00 restricted 12.46 0.00 restricted 12.74 0.00 restricted 12.99 0.00 restricted 13.14 0.00 restricted 13.78 0.00 restricted 13.83 0.00 restricted 13.95 0.00 restricted 14.39 0.00 restricted 14.53 0.00 restricted 14.65 0.00 restricted 14.78 0.00 restricted 15.12 0.00 restricted 15.44 0.00 restricted 15.64 0.00 restricted 15.82 0.00 restricted 16.09 0.00 restricted 16.25 0.00 restricted 16.30 0.00 restricted 16.68 0.00 restricted 16.73 0.00 restricted 17.15 0.00 restricted 17.24 0.00 restricted 17.65 0.00 restricted 17.78 0.00 restricted 18.00 0.00 restricted 18.37 0.00 restricted 18.81 0.00 restricted 19.22 0.00 restricted 19.30 0.00 restricted 19.46 0.00 restricted 19.70 0.00 restricted 19.88 0.00 restricted 20.10 0.00 restricted 20.19 0.00 restricted 20.53 0.00 restricted 20.88 0.00 restricted 21.11 0.00 restricted 21.83 0.00 restricted 22.22 0.00 restricted 22.43 0.00 restricted 22.84 0.00 restricted 23.20 0.00 restricted 23.24 0.00 restricted 23.85 0.00 restricted 24.11 0.00 restricted 24.45 0.00 restricted 24.72 0.00 restricted 25.51 0.00 restricted 25.61 0.00 restricted 25.71 0.00 restricted 26.52 0.00 restricted 26.59 0.00 restricted 27.37 0.00 restricted 27.56 0.00 restricted 27.70 0.00 restricted 28.03 0.00 restricted 28.20 0.00 restricted 28.52 0.00 restricted 28.64 0.00 restricted 28.92 0.00 restricted 29.14 0.00 restricted 29.18 0.00 restricted 29.51 0.00 restricted 29.69 0.00 restricted 29.82 0.00 restricted 30.10 0.00 restricted 30.43 0.00 restricted 30.46 0.00 restricted 30.58 0.00 restricted 30.75 0.00 restricted 31.09 0.00 restricted 31.26 0.00 restricted 31.41 0.00 restricted 31.77 0.00 restricted 31.95 0.00 restricted 32.23 0.00 restricted 32.42 0.00 restricted 32.62 0.00 restricted 32.66 0.00 restricted 33.04 0.00 restricted 33.59 0.00 restricted 33.63 0.00 restricted 33.85 0.00 restricted 34.00 0.00 restricted 34.17 0.00 restricted 34.59 0.00 restricted 34.95 0.00 restricted 34.98 0.00 restricted 35.26 0.00 restricted 35.53 0.00 restricted 35.88 0.00 restricted 35.95 0.00 restricted 36.19 0.00 restricted 36.49 0.00 restricted 36.97 0.00 restricted 37.16 0.00 restricted 37.32 0.00 restricted 37.62 0.00 restricted 37.87 0.00 restricted 38.14 0.00 restricted 38.33 0.00 restricted 38.41 0.00 restricted 38.91 0.00 restricted 39.06 0.00 restricted 39.20 0.00 restricted 39.77 0.00 restricted 40.07 0.00 restricted 40.50 0.00 restricted 40.73 0.00 restricted 41.09 0.00 restricted 41.36 0.00 restricted 41.63 0.00 restricted 42.02 0.00 restricted 42.33 0.00 restricted 42.89 0.00 restricted 43.26 0.00 restricted 43.75 0.00 restricted 43.92 0.00 restricted 44.43 0.00 restricted 44.78 0.00 restricted 45.67 0.00 restricted 46.01 0.00 restricted 46.89 0.00 restricted 47.85 0.00 restricted 48.12 0.00 restricted 48.46 0.00 restricted 49.16 0.00 restricted 49.30 0.00 restricted 49.97 0.00 restricted 51.04 0.00 restricted 51.08 0.00 restricted 51.45 0.00 restricted 52.80 0.00 restricted 53.56 0.00 restricted 54.35 0.00 restricted 55.07 0.00 restricted 55.46 0.00 restricted 56.18 0.00 restricted 56.37 0.00 restricted 57.10 0.00 restricted 58.21 0.00 restricted 59.90 0.00 restricted 60.78 0.00 restricted 61.13 0.00 restricted 61.98 0.00 restricted 62.99 0.00 restricted 65.23 0.00 restricted 65.99 0.00 restricted 67.19 0.00 restricted 67.68 0.00 restricted 67.99 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 57 Total number of negative frequencies = 0 Number of lowest frequencies = 14 (frequency threshold = 500 ) Exact dos norm = 51.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 50.98 13.99 51.00 50.00 50.31 13.31 51.00 100.00 49.61 12.61 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 = 76.585 kcal/mol ( 0.122045) vibrational contribution to enthalpy correction = 82.517 kcal/mol ( 0.131500) vibrational contribution to Entropy = 40.360 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 = 0.131502 kcal/mol ( 82.519 kcal/mol)
- model vibrational DOS enthalpy correction = 0.131522 kcal/mol ( 82.531 kcal/mol)
- vibrational DOS Entropy = 0.000065 ( 40.696 cal/mol-k)
- model vibrational DOS Entropy = 0.000065 ( 40.743 cal/mol-k)
- original gas Energy = -755.413855 (-474029.347 kcal/mol)
- original gas Enthalpy = -755.278580 (-473944.461 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -755.278577 (-473944.459 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -755.278558 (-473944.447 kcal/mol, delta= 0.014)
- original gas Entropy = 0.000181 ( 113.792 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000182 ( 114.127 cal/mol-k,delta= 0.335)
- model DOS gas Entropy = 0.000182 ( 114.175 cal/mol-k,delta= 0.383)
- original gas Free Energy = -755.332646 (-473978.388 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -755.332803 (-473978.486 kcal/mol, delta= -0.098)
- model DOS gas Free Energy = -755.332806 (-473978.488 kcal/mol, delta= -0.100)
- original sol Free Energy = -755.426549 (-474037.312 kcal/mol)
- unadjusted DOS sol Free Energy = -755.426705 (-474037.411 kcal/mol)
- model DOS sol Free Energy = -755.426708 (-474037.413 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.131008 kcal/mol ( 82.209 kcal/mol)
- model vibrational DOS enthalpy correction = 0.131749 kcal/mol ( 82.674 kcal/mol)
- vibrational DOS Entropy = 0.000062 ( 39.133 cal/mol-k)
- model vibrational DOS Entropy = 0.000065 ( 40.921 cal/mol-k)
- original gas Energy = -755.413855 (-474029.347 kcal/mol)
- original gas Enthalpy = -755.278580 (-473944.461 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -755.279072 (-473944.769 kcal/mol, delta= -0.309)
- model DOS gas Enthalpy = -755.278331 (-473944.304 kcal/mol, delta= 0.156)
- original gas Entropy = 0.000181 ( 113.792 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000179 ( 112.565 cal/mol-k,delta= -1.227)
- model DOS gas Entropy = 0.000182 ( 114.353 cal/mol-k,delta= 0.561)
- original gas Free Energy = -755.332646 (-473978.388 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -755.332555 (-473978.331 kcal/mol, delta= 0.057)
- model DOS gas Free Energy = -755.332663 (-473978.399 kcal/mol, delta= -0.011)
- original sol Free Energy = -755.426549 (-474037.312 kcal/mol)
- unadjusted DOS sol Free Energy = -755.426457 (-474037.255 kcal/mol)
- model DOS sol Free Energy = -755.426566 (-474037.323 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.130558 kcal/mol ( 81.926 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132087 kcal/mol ( 82.886 kcal/mol)
- vibrational DOS Entropy = 0.000056 ( 35.445 cal/mol-k)
- model vibrational DOS Entropy = 0.000062 ( 38.837 cal/mol-k)
- original gas Energy = -755.413855 (-474029.347 kcal/mol)
- original gas Enthalpy = -755.278580 (-473944.461 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -755.279522 (-473945.052 kcal/mol, delta= -0.591)
- model DOS gas Enthalpy = -755.277992 (-473944.092 kcal/mol, delta= 0.369)
- original gas Entropy = 0.000181 ( 113.792 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000174 ( 108.877 cal/mol-k,delta= -4.915)
- model DOS gas Entropy = 0.000179 ( 112.269 cal/mol-k,delta= -1.523)
- original gas Free Energy = -755.332646 (-473978.388 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -755.331253 (-473977.513 kcal/mol, delta= 0.875)
- model DOS gas Free Energy = -755.331335 (-473977.565 kcal/mol, delta= 0.823)
- original sol Free Energy = -755.426549 (-474037.312 kcal/mol)
- unadjusted DOS sol Free Energy = -755.425155 (-474036.438 kcal/mol)
- model DOS sol Free Energy = -755.425237 (-474036.489 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.974
2 -0.000 0.840
3 -0.000 0.641
4 -0.000 0.078
5 -0.000 0.329
6 0.000 0.625
7 28.560 0.799
8 39.360 0.299
9 54.230 0.216
10 84.750 0.583
11 147.150 1.993
12 177.000 1.117
13 181.770 0.165
14 210.710 0.533
15 268.090 0.215
16 324.150 0.548
17 348.600 0.640
18 374.640 2.768
19 395.710 1.488
20 458.540 1.244
21 500.590 0.405
22 544.590 1.408
23 593.200 3.097
24 633.130 3.005
25 692.690 6.447
26 746.690 5.955
27 772.210 2.918
28 788.350 1.450
29 800.880 1.493
30 842.650 2.941
31 903.600 4.221
32 917.600 0.754
33 935.680 3.637
34 1014.650 11.343
35 1042.900 26.119
36 1123.120 5.820
37 1175.850 3.022
38 1189.310 17.504
39 1217.870 17.012
40 1254.210 7.378
41 1311.140 11.049
42 1322.600 88.481
43 1351.410 60.771
44 1365.090 42.907
45 1418.940 16.923
46 1477.730 0.869
47 1489.060 0.785
48 1499.750 43.660
49 1511.060 5.127
50 1529.760 21.499
51 1565.630 46.164
52 1578.280 32.138
53 2970.370 17.702
54 3042.300 7.409
55 3059.930 16.837
56 3108.400 13.821
57 3212.870 1.833
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RRTQSWNNDYTBSG-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20072 12.647 12.093 10.665 -4.801 5.865 EA + BCD --> AB + CDE "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> COc1c[c]c(cc1O)[N](=O)[O] ^{-1} + ON=O"
15148 -5.978 -7.054 -9.809 0.044 -9.766 AB + C --> AC + B "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + [SH-] ^{-1} --> COc1c[c]c(cc1S)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
10935 4.453 4.099 3.444 1.982 5.426 AB + C --> AC + B "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} --> CON(=O)(c1[c]c[c]c(c1)[N](=O)[O])[O] ^{-1}"
7348 157.732 151.327 144.052 -60.274 83.778 AB --> A + B "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} --> [CH2]Oc1c[c]c(cc1[N](=O)[O])[N](=O)[O] + [H] ^{-1}"
7347 157.732 151.327 144.052 -60.274 83.778 AB --> A + B "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} --> [CH2]Oc1c[c]c(cc1[N](=O)[O])[N](=O)[O] + [H] ^{-1}"
7299 -10.242 -9.663 -9.913 7.672 -2.241 AB + CD --> AD + BC "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
7298 -10.242 -9.663 -9.913 7.672 -2.241 AB + CD --> AD + BC "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
7297 -10.242 -9.663 -9.913 7.672 -2.241 AB + CD --> AD + BC "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
7296 -10.242 -9.663 -9.913 7.672 -2.241 AB + CD --> AD + BC "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
6773 2.402 2.254 2.650 3.220 5.870 AB + C --> AC + B "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} --> CON(=O)(c1[c]c[c]c(c1)[N](=O)[O])[O] ^{-1}"
6600 12.647 12.093 10.665 -4.871 5.795 EA + BCD --> AB + CDE "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> COc1c[c]c(cc1O)[N](=O)[O] ^{-1} + ON=O"
6528 135.763 132.259 136.428 -45.432 90.997 AB + C --> AC + B "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> CO[C]1(=C[C]=C(C=C1[N](=O)[O])[N](=O)[O])O + [H] ^{-1}"
5795 -0.669 -0.196 -1.019 0.558 -0.461 AB + CD --> AD + BC "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
5794 -0.669 -0.196 -1.019 0.558 -0.461 AB + CD --> AD + BC "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
5793 -0.669 -0.196 -1.019 0.558 -0.461 AB + CD --> AD + BC "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
5792 -0.669 -0.196 -1.019 0.558 -0.461 AB + CD --> AD + BC "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
405 -23.694 -24.486 -26.138 45.470 19.331 AB + C --> AC + B "DNAN + hydroxide ^{-1} mult{1} --> COC1=C(C=C([C]=C1)[N](=O)=O)[N](=O)=O ^{-1} mult{1} + O"
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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
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.