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 = COc1[c]cc(cc1O)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 62853
Use id=% instead of esmiles to print other entries.
mformula = C7H6N1O4
iupac = 2-methoxy-5-nitrophenol anion
PubChem = 69471
PubChem LCSS = 69471
cas = 636-93-1
kegg = C17385
synonyms = 2-Methoxy-5-nitrophenol; 636-93-1; 5-Nitroguaiacol; Phenol, 2-methoxy-5-nitro-; 2-methoxy-5-nitro-phenol; 3-Hydroxy-4-methoxynitrobenzene; UNII-E5T11I2JUB; MFCD00015561; E5T11I2JUB; 2-Methoxy-5-nitrophenol, 98%; EINECS 211-269-0; 2-hydroxy-4-nitroanisole; ACMC-1B3LW; 2-methoxy-5-nitro phenol; 2-Methyloxy-5-nitrophenol; NITROGUAIACOL(5-); Cambridge id 5108253; SCHEMBL443353; ghl.PD_Mitscher_leg0.1131; DTXSID1047021; CHEBI:81049; ZINC295034; ALBB-025040; CS-B1762; 2-Hydroxy-1-methoxy-4-nitrobenzene; 3-Hydroxy-4-methoxy-1-nitrobenzene; ANW-34704; SBB063219; STL411904; AKOS000121448; AS00160; MCULE-7342100153; PS-4080; VZ24857; AC-10141; AK-76550; BP-21455; I233; SY017638; AB0013563; DB-021281; AM20050145; FT-0620707; N0498; ST45027653; C17385; M-2839; 636M931; AE-641/00127024; W-104886; Q27155007; L8Q
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 = 62853
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-575572-2021-8-3-9:29:9 (download)
homo-restricted.cube-575572-2021-8-3-9:29:9 (download)
cosmo.xyz-575572-2021-8-3-9:29:9 (download)
mo_orbital_nwchemarrows.out-919722-2021-10-29-16:37:2 (download)
image_resset: api/image_reset/62853
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 27736.100000 seconds (0 days 7 hours 42 minutes 16 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 62853
iupac = 2-methoxy-5-nitrophenol anion
mformula = C7H6N1O4
inchi = InChI=1S/C7H6NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2,4,9H,1H3
inchikey = IHTKVOGXRWTFOO-UHFFFAOYSA-N
esmiles = COc1[c]cc(cc1O)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 = -626.097451 Hartrees
enthalpy correct.= 0.136352 Hartrees
entropy = 102.611 cal/mol-K
solvation energy = -63.753 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.547 kcal/mol
Honig cavity dispersion = 8.435 kcal/mol
ASA solvent accesible surface area = 337.384 Angstrom2
ASA solvent accesible volume = 319.534 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 18
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.42091
2 Stretch C1 H13 1.09080
3 Stretch C1 H14 1.09031
4 Stretch C1 H15 1.09043
5 Stretch O2 C3 1.38153
6 Stretch C3 C4 1.39076
7 Stretch C3 C8 1.41493
8 Stretch C4 C5 1.40046
9 Stretch C5 C6 1.40233
10 Stretch C5 H16 1.08334
11 Stretch C6 C7 1.40154
12 Stretch C6 N10 1.44232
13 Stretch C7 C8 1.37672
14 Stretch C7 H17 1.08035
15 Stretch C8 O9 1.38818
16 Stretch O9 H18 0.96218
17 Stretch N10 O11 1.23861
18 Stretch N10 O12 1.24491
19 Bend O2 C1 H13 105.08931
20 Bend O2 C1 H14 111.49373
21 Bend O2 C1 H15 111.48801
22 Bend H13 C1 H14 110.80210
23 Bend H13 C1 H15 110.76296
24 Bend H14 C1 H15 107.26296
25 Bend C1 O2 C3 116.49013
26 Bend O2 C3 C4 122.52765
27 Bend O2 C3 C8 113.16720
28 Bend C4 C3 C8 124.30515
29 Bend C3 C4 C5 114.52982
30 Bend C4 C5 C6 122.69332
31 Bend C4 C5 H16 120.72353
32 Bend C6 C5 H16 116.58315
33 Bend C5 C6 C7 120.73131
34 Bend C5 C6 N10 121.19470
35 Bend C7 C6 N10 118.07399
36 Bend C6 C7 C8 118.33731
37 Bend C6 C7 H17 120.07159
38 Bend C8 C7 H17 121.59110
39 Bend C3 C8 C7 119.40308
40 Bend C3 C8 O9 119.32336
41 Bend C7 C8 O9 121.27355
42 Bend C8 O9 H18 107.51331
43 Bend C6 N10 O11 119.20285
44 Bend C6 N10 O12 118.96884
45 Bend O11 N10 O12 121.82831
46 Dihedral C1 O2 C3 C4 0.00293
47 Dihedral C1 O2 C3 C8 -179.99322
48 Dihedral O2 C3 C4 C5 -179.97849
49 Dihedral O2 C3 C8 C7 179.99620
50 Dihedral O2 C3 C8 O9 -0.01255
51 Dihedral C3 O2 C1 H13 179.67161
52 Dihedral C3 O2 C1 H14 59.57321
53 Dihedral C3 O2 C1 H15 -60.28013
54 Dihedral C3 C4 C5 C6 -0.01371
55 Dihedral C3 C4 C5 H16 179.98640
56 Dihedral C3 C8 C7 C6 -0.02139
57 Dihedral C3 C8 C7 H17 179.96851
58 Dihedral C3 C8 O9 H18 179.57283
59 Dihedral C4 C3 C8 C7 0.00013
60 Dihedral C4 C3 C8 O9 179.99138
61 Dihedral C4 C5 C6 C7 -0.00679
62 Dihedral C4 C5 C6 N10 179.99162
63 Dihedral C5 C4 C3 C8 0.01723
64 Dihedral C5 C6 C7 C8 0.02477
65 Dihedral C5 C6 C7 H17 -179.96529
66 Dihedral C5 C6 N10 O11 -0.05959
67 Dihedral C5 C6 N10 O12 179.94010
68 Dihedral C6 C7 C8 O9 179.98753
69 Dihedral C7 C6 C5 H16 179.99310
70 Dihedral C7 C6 N10 O11 179.93887
71 Dihedral C7 C6 N10 O12 -0.06144
72 Dihedral C7 C8 O9 H18 -0.43608
73 Dihedral C8 C7 C6 N10 -179.97369
74 Dihedral O9 C8 C7 H17 -0.02257
75 Dihedral N10 C6 C5 H16 -0.00848
76 Dihedral N10 C6 C7 H17 0.03625
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 62853
iupac = 2-methoxy-5-nitrophenol anion
mformula = C7H6N1O4
InChI = InChI=1S/C7H6NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2,4,9H,1H3
smiles = COc1[c]cc(cc1O)N(=O)=O
esmiles = COc1[c]cc(cc1O)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
---------- 67.40 eV
---- ----
----------
--- -- ---
----------
---- ----
--- -- ---
----------
- - - - --
--- -- ---
--- -- ---
--- -- ---
-- -- -- -
6 - - - -
8 - - - -
7 - - - -
8 - - - -
7 - - - -
8 - - - -
9 - - - -
-- -- -- -
- - - - --
7 - - - -
6 - - - -
8 - - - -
11 - - - -
7 - - - -
8 - - - -
8 - - - -
13 - - - -
11 - - - -
17 - - - -
9 - - - -
- - - - --
---------- LUMO= -2.86 eV
HOMO= -5.53 eV ++++++++++
++++ ++++
6 + + + +
+ + + + ++
++++ ++++
+ + + + ++
+++ ++ +++
++++++++++
++++ ++++
++++++++++
+++ ++ +++
-33.52 eV ++++++++++
spin eig occ ---------------------------- restricted -33.52 2.00 restricted -29.29 2.00 restricted -28.75 2.00 restricted -28.74 2.00 restricted -23.76 2.00 restricted -21.71 2.00 restricted -20.18 2.00 restricted -19.80 2.00 restricted -18.05 2.00 restricted -16.98 2.00 restricted -16.03 2.00 restricted -15.01 2.00 restricted -14.74 2.00 restricted -14.70 2.00 restricted -14.33 2.00 restricted -14.01 2.00 restricted -13.31 2.00 restricted -12.77 2.00 restricted -11.72 2.00 restricted -11.58 2.00 restricted -11.35 2.00 restricted -10.71 2.00 restricted -10.52 2.00 restricted -9.55 2.00 restricted -9.35 2.00 restricted -9.09 2.00 restricted -9.03 2.00 restricted -9.00 2.00 restricted -8.38 2.00 restricted -6.69 2.00 restricted -6.22 2.00 restricted -5.53 2.00 restricted -2.86 0.00 restricted -0.15 0.00 restricted -0.11 0.00 restricted 0.13 0.00 restricted 0.25 0.00 restricted 0.43 0.00 restricted 0.81 0.00 restricted 0.91 0.00 restricted 0.96 0.00 restricted 1.08 0.00 restricted 1.64 0.00 restricted 1.83 0.00 restricted 1.96 0.00 restricted 2.11 0.00 restricted 2.44 0.00 restricted 2.69 0.00 restricted 2.86 0.00 restricted 2.94 0.00 restricted 2.94 0.00 restricted 3.15 0.00 restricted 3.28 0.00 restricted 3.48 0.00 restricted 3.51 0.00 restricted 3.64 0.00 restricted 3.88 0.00 restricted 3.92 0.00 restricted 4.11 0.00 restricted 4.14 0.00 restricted 4.29 0.00 restricted 4.43 0.00 restricted 4.46 0.00 restricted 4.55 0.00 restricted 4.79 0.00 restricted 4.89 0.00 restricted 5.22 0.00 restricted 5.25 0.00 restricted 5.27 0.00 restricted 5.67 0.00 restricted 5.79 0.00 restricted 5.92 0.00 restricted 6.16 0.00 restricted 6.32 0.00 restricted 6.60 0.00 restricted 6.83 0.00 restricted 7.25 0.00 restricted 7.26 0.00 restricted 7.29 0.00 restricted 7.46 0.00 restricted 7.71 0.00 restricted 7.87 0.00 restricted 7.93 0.00 restricted 8.14 0.00 restricted 8.15 0.00 restricted 8.24 0.00 restricted 8.38 0.00 restricted 8.59 0.00 restricted 8.77 0.00 restricted 8.80 0.00 restricted 9.26 0.00 restricted 9.40 0.00 restricted 9.87 0.00 restricted 9.98 0.00 restricted 10.58 0.00 restricted 10.70 0.00 restricted 10.86 0.00 restricted 11.12 0.00 restricted 11.57 0.00 restricted 11.83 0.00 restricted 12.17 0.00 restricted 12.41 0.00 restricted 12.47 0.00 restricted 12.80 0.00 restricted 13.27 0.00 restricted 13.59 0.00 restricted 13.65 0.00 restricted 14.27 0.00 restricted 14.29 0.00 restricted 14.30 0.00 restricted 14.74 0.00 restricted 14.93 0.00 restricted 15.04 0.00 restricted 15.27 0.00 restricted 15.43 0.00 restricted 15.44 0.00 restricted 15.65 0.00 restricted 15.77 0.00 restricted 16.46 0.00 restricted 16.76 0.00 restricted 16.79 0.00 restricted 16.88 0.00 restricted 17.32 0.00 restricted 17.41 0.00 restricted 17.82 0.00 restricted 18.16 0.00 restricted 18.26 0.00 restricted 18.41 0.00 restricted 18.47 0.00 restricted 18.76 0.00 restricted 19.68 0.00 restricted 19.77 0.00 restricted 20.17 0.00 restricted 20.32 0.00 restricted 20.45 0.00 restricted 20.83 0.00 restricted 21.40 0.00 restricted 21.54 0.00 restricted 21.94 0.00 restricted 22.46 0.00 restricted 22.52 0.00 restricted 22.82 0.00 restricted 23.06 0.00 restricted 23.48 0.00 restricted 23.64 0.00 restricted 23.68 0.00 restricted 24.84 0.00 restricted 24.88 0.00 restricted 25.48 0.00 restricted 26.14 0.00 restricted 26.76 0.00 restricted 26.86 0.00 restricted 27.41 0.00 restricted 27.87 0.00 restricted 28.00 0.00 restricted 28.14 0.00 restricted 28.20 0.00 restricted 28.65 0.00 restricted 28.73 0.00 restricted 28.87 0.00 restricted 29.27 0.00 restricted 29.51 0.00 restricted 29.65 0.00 restricted 29.90 0.00 restricted 29.95 0.00 restricted 30.33 0.00 restricted 30.41 0.00 restricted 30.88 0.00 restricted 31.32 0.00 restricted 31.68 0.00 restricted 31.76 0.00 restricted 31.87 0.00 restricted 32.22 0.00 restricted 32.45 0.00 restricted 32.52 0.00 restricted 32.93 0.00 restricted 33.67 0.00 restricted 33.73 0.00 restricted 33.88 0.00 restricted 34.58 0.00 restricted 34.72 0.00 restricted 35.22 0.00 restricted 35.38 0.00 restricted 35.47 0.00 restricted 35.61 0.00 restricted 35.76 0.00 restricted 36.00 0.00 restricted 36.11 0.00 restricted 36.38 0.00 restricted 36.80 0.00 restricted 37.34 0.00 restricted 37.70 0.00 restricted 37.84 0.00 restricted 38.25 0.00 restricted 38.91 0.00 restricted 38.99 0.00 restricted 39.23 0.00 restricted 39.30 0.00 restricted 39.34 0.00 restricted 40.11 0.00 restricted 40.40 0.00 restricted 40.52 0.00 restricted 41.04 0.00 restricted 41.26 0.00 restricted 41.48 0.00 restricted 42.04 0.00 restricted 42.87 0.00 restricted 43.54 0.00 restricted 43.58 0.00 restricted 43.88 0.00 restricted 44.39 0.00 restricted 44.84 0.00 restricted 46.07 0.00 restricted 46.42 0.00 restricted 47.54 0.00 restricted 47.85 0.00 restricted 48.39 0.00 restricted 49.36 0.00 restricted 50.10 0.00 restricted 51.17 0.00 restricted 51.44 0.00 restricted 51.51 0.00 restricted 51.88 0.00 restricted 53.78 0.00 restricted 54.57 0.00 restricted 54.84 0.00 restricted 55.49 0.00 restricted 56.44 0.00 restricted 57.25 0.00 restricted 59.35 0.00 restricted 60.42 0.00 restricted 61.08 0.00 restricted 62.12 0.00 restricted 63.82 0.00 restricted 64.34 0.00 restricted 66.03 0.00 restricted 67.40 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 54 Total number of negative frequencies = 0 Number of lowest frequencies = 13 (frequency threshold = 500 ) Exact dos norm = 48.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 47.99 13.00 48.00 50.00 47.77 12.77 48.00 100.00 47.25 12.25 48.00 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 = 78.201 kcal/mol ( 0.124621) vibrational contribution to enthalpy correction = 83.193 kcal/mol ( 0.132576) vibrational contribution to Entropy = 30.602 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 = 0.132579 kcal/mol ( 83.195 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132590 kcal/mol ( 83.201 kcal/mol)
- vibrational DOS Entropy = 0.000049 ( 30.685 cal/mol-k)
- model vibrational DOS Entropy = 0.000049 ( 30.705 cal/mol-k)
- original gas Energy = -626.097451 (-392882.079 kcal/mol)
- original gas Enthalpy = -625.961099 (-392796.517 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -625.961096 (-392796.515 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -625.961085 (-392796.508 kcal/mol, delta= 0.008)
- original gas Entropy = 0.000164 ( 102.611 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000164 ( 102.694 cal/mol-k,delta= 0.083)
- model DOS gas Entropy = 0.000164 ( 102.714 cal/mol-k,delta= 0.103)
- original gas Free Energy = -626.009853 (-392827.110 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -626.009889 (-392827.133 kcal/mol, delta= -0.023)
- model DOS gas Free Energy = -626.009888 (-392827.133 kcal/mol, delta= -0.022)
- original sol Free Energy = -626.111450 (-392890.863 kcal/mol)
- unadjusted DOS sol Free Energy = -626.111486 (-392890.886 kcal/mol)
- model DOS sol Free Energy = -626.111485 (-392890.886 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.132464 kcal/mol ( 83.122 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132714 kcal/mol ( 83.279 kcal/mol)
- vibrational DOS Entropy = 0.000050 ( 31.387 cal/mol-k)
- model vibrational DOS Entropy = 0.000051 ( 31.877 cal/mol-k)
- original gas Energy = -626.097451 (-392882.079 kcal/mol)
- original gas Enthalpy = -625.961099 (-392796.517 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -625.961212 (-392796.588 kcal/mol, delta= -0.071)
- model DOS gas Enthalpy = -625.960961 (-392796.430 kcal/mol, delta= 0.086)
- original gas Entropy = 0.000164 ( 102.611 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000165 ( 103.396 cal/mol-k,delta= 0.785)
- model DOS gas Entropy = 0.000166 ( 103.886 cal/mol-k,delta= 1.275)
- original gas Free Energy = -626.009853 (-392827.110 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -626.010339 (-392827.415 kcal/mol, delta= -0.305)
- model DOS gas Free Energy = -626.010321 (-392827.404 kcal/mol, delta= -0.294)
- original sol Free Energy = -626.111450 (-392890.863 kcal/mol)
- unadjusted DOS sol Free Energy = -626.111936 (-392891.168 kcal/mol)
- model DOS sol Free Energy = -626.111918 (-392891.157 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.132194 kcal/mol ( 82.953 kcal/mol)
- model vibrational DOS enthalpy correction = 0.133028 kcal/mol ( 83.477 kcal/mol)
- vibrational DOS Entropy = 0.000048 ( 30.287 cal/mol-k)
- model vibrational DOS Entropy = 0.000051 ( 31.879 cal/mol-k)
- original gas Energy = -626.097451 (-392882.079 kcal/mol)
- original gas Enthalpy = -625.961099 (-392796.517 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -625.961482 (-392796.757 kcal/mol, delta= -0.240)
- model DOS gas Enthalpy = -625.960647 (-392796.233 kcal/mol, delta= 0.284)
- original gas Entropy = 0.000164 ( 102.611 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000163 ( 102.296 cal/mol-k,delta= -0.315)
- model DOS gas Entropy = 0.000166 ( 103.888 cal/mol-k,delta= 1.277)
- original gas Free Energy = -626.009853 (-392827.110 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -626.010086 (-392827.257 kcal/mol, delta= -0.146)
- model DOS gas Free Energy = -626.010008 (-392827.207 kcal/mol, delta= -0.097)
- original sol Free Energy = -626.111450 (-392890.863 kcal/mol)
- unadjusted DOS sol Free Energy = -626.111683 (-392891.010 kcal/mol)
- model DOS sol Free Energy = -626.111605 (-392890.960 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.574
2 -0.000 0.796
3 -0.000 0.049
4 0.000 0.044
5 0.000 0.507
6 0.000 0.324
7 53.500 0.496
8 70.160 0.025
9 132.480 0.707
10 168.840 0.776
11 183.860 0.494
12 191.330 1.182
13 252.590 6.183
14 303.010 11.223
15 317.160 0.813
16 357.130 0.408
17 376.840 0.467
18 467.200 0.919
19 481.410 1.034
20 535.790 0.850
21 549.290 0.228
22 615.730 0.920
23 629.900 6.300
24 741.530 1.751
25 759.530 5.998
26 776.670 3.526
27 807.730 0.558
28 836.340 1.751
29 907.260 1.664
30 965.100 2.481
31 1043.810 15.038
32 1089.450 23.485
33 1133.080 45.806
34 1168.630 0.120
35 1172.700 5.254
36 1216.700 71.169
37 1232.330 42.422
38 1262.650 47.145
39 1313.880 104.709
40 1357.330 8.182
41 1408.310 9.494
42 1430.110 12.525
43 1459.210 4.312
44 1459.970 1.851
45 1491.030 31.456
46 1506.330 3.284
47 1577.910 8.114
48 1596.460 4.466
49 3024.500 23.830
50 3077.380 5.406
51 3084.450 12.531
52 3148.270 1.327
53 3195.980 2.339
54 3797.660 2.688
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = IHTKVOGXRWTFOO-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20070 -37.394 -37.339 -39.030 20.588 -18.442 AB + C --> AC + B "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
19819 -45.150 -45.126 -47.874 12.632 -35.242 AB + C --> AC + B "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
11580 -41.202 -41.224 -44.341 17.870 -26.471 AB + C --> AC + B "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
7778 -74.656 -76.750 -90.156 51.239 -38.916 AB + C --> AC + B "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> CO[C]1=C=[CH]=[C](=CC=1O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
7743 -41.418 -41.274 -43.710 18.201 -25.509 AB + C --> AC + B "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{b3lyp} + O=[N]=O ^{-1} xc{b3lyp}"
7587 387.621 381.241 373.943 -248.275 27.068 AB --> A + B "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> COc1[c]cc(cc1[O])N(=O)=O ^{-1} mult{2} + [H] ^{1} + [SHE]"
7586 387.621 381.241 373.943 -248.275 27.068 AB --> A + B "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> COc1[c]cc(cc1[O])N(=O)=O ^{-1} mult{2} + [H] ^{1} + [SHE]"
7442 30.294 29.488 30.331 2.577 32.907 AB + C --> AC + B "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> COc1[c]cc(cc1[O])N(=O)=[OH] ^{-1}"
7441 2.847 1.457 -1.522 0.316 -1.206 AB + C --> AC + B "COc1[c]cc(cc1O)N(=O)=O ^{-1} + [SH-] ^{-1} --> COc1[c]cc(cc1O)S ^{-1} + O=[N]=O ^{-1}"
7346 71.977 67.836 62.314 -49.530 12.784 AB --> A + B "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> [CH2]Oc1[c]cc(cc1O)N(=O)=O + [H] ^{-1}"
7345 71.977 67.836 62.314 -49.530 12.784 AB --> A + B "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> [CH2]Oc1[c]cc(cc1O)N(=O)=O + [H] ^{-1}"
6958 -37.393 -37.338 -39.029 17.738 -21.292 AB + C --> AC + B "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
6947 387.621 381.246 373.869 -248.275 26.994 AB --> A + B "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> COc1[c]cc(cc1[O])N(=O)=O ^{-1} mult{2} + [H] ^{1} + [SHE]"
6946 387.621 381.246 373.869 -248.275 26.994 AB --> A + B "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> COc1[c]cc(cc1[O])N(=O)=O ^{-1} mult{2} + [H] ^{1} + [SHE]"
6893 2.847 1.462 -1.596 0.316 -1.280 AB + C --> AC + B "COc1[c]cc(cc1O)N(=O)=O ^{-1} + [SH-] ^{-1} --> COc1[c]cc(cc1O)S ^{-1} + O=[N]=O ^{-1}"
6711 -74.656 -76.756 -90.081 51.239 -38.842 AB + C --> AC + B "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> CO[C]1=C=[CH]=[C](=CC=1O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
6705 -45.150 -45.127 -47.874 18.482 -29.393 AB + C --> AC + B "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
6704 -41.202 -41.224 -44.341 17.930 -26.411 AB + C --> AC + B "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
6501 -41.418 -41.279 -43.636 18.201 -25.435 AB + C --> AC + B "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{b3lyp} + O=[N]=O ^{-1} xc{b3lyp}"
6210 30.294 29.493 30.256 2.577 32.833 AB + C --> AC + B "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> COc1[c]cc(cc1[O])N(=O)=[OH] ^{-1}"
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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.