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 = OC1=C[C](C(=O)C=C1)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 57906
Use id=% instead of esmiles to print other entries.
mformula = C6H4N1O4
iupac = OC1=C[C](C(=O)C=C1)N(=O)=O anion
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
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- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 57906
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-350819-2020-9-25-19:37:2 (download)
homo-restricted.cube-350819-2020-9-25-19:37:2 (download)
cosmo.xyz-350819-2020-9-25-19:37:2 (download)
mo_orbital_nwchemarrows-2020-11-18-0-28-108618.out-28133-2020-11-18-1:37:2 (download)
image_resset: api/image_reset/57906
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 22922.500000 seconds (0 days 6 hours 22 minutes 2 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 57906
iupac = OC1=C[C](C(=O)C=C1)N(=O)=O anion
mformula = C6H4N1O4
inchi = InChI=1S/C6H4NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8H
inchikey = RZGLMTAHHLASGN-UHFFFAOYSA-N
esmiles = OC1=C[C](C(=O)C=C1)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 = -586.850198 Hartrees
enthalpy correct.= 0.107221 Hartrees
entropy = 94.113 cal/mol-K
solvation energy = -66.862 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.378 kcal/mol
Honig cavity dispersion = 7.589 kcal/mol
ASA solvent accesible surface area = 303.571 Angstrom2
ASA solvent accesible volume = 290.288 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 15
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.39712
2 Stretch O1 H12 0.96075
3 Stretch C2 C3 1.36471
4 Stretch C2 C8 1.41123
5 Stretch C3 C4 1.41608
6 Stretch C3 H13 1.08112
7 Stretch C4 C5 1.46160
8 Stretch C4 N9 1.42188
9 Stretch C5 O6 1.24665
10 Stretch C5 C7 1.46210
11 Stretch C7 C8 1.36420
12 Stretch C7 H14 1.08225
13 Stretch C8 H15 1.08377
14 Stretch N9 O10 1.26024
15 Stretch N9 O11 1.23658
16 Bend C2 O1 H12 107.57676
17 Bend O1 C2 C3 123.20677
18 Bend O1 C2 C8 117.13104
19 Bend C3 C2 C8 119.66218
20 Bend C2 C3 C4 121.58877
21 Bend C2 C3 H13 121.25134
22 Bend C4 C3 H13 117.15986
23 Bend C3 C4 C5 121.58709
24 Bend C3 C4 N9 116.07972
25 Bend C5 C4 N9 122.33319
26 Bend C4 C5 O6 127.34220
27 Bend C4 C5 C7 112.67718
28 Bend O6 C5 C7 119.98062
29 Bend C5 C7 C8 124.38765
30 Bend C5 C7 H14 114.92472
31 Bend C8 C7 H14 120.68761
32 Bend C2 C8 C7 120.09706
33 Bend C2 C8 H15 118.81189
34 Bend C7 C8 H15 121.09105
35 Bend C4 N9 O10 118.48205
36 Bend C4 N9 O11 120.11645
37 Bend O10 N9 O11 121.40150
38 Dihedral O1 C2 C3 C4 179.97454
39 Dihedral O1 C2 C3 H13 0.03776
40 Dihedral O1 C2 C8 C7 -179.98309
41 Dihedral O1 C2 C8 H15 -0.01008
42 Dihedral C2 C3 C4 C5 -0.01182
43 Dihedral C2 C3 C4 N9 179.98670
44 Dihedral C2 C8 C7 C5 0.03273
45 Dihedral C2 C8 C7 H14 179.97792
46 Dihedral C3 C2 O1 H12 -0.36482
47 Dihedral C3 C2 C8 C7 0.03528
48 Dihedral C3 C2 C8 H15 -179.99171
49 Dihedral C3 C4 C5 O6 -179.92668
50 Dihedral C3 C4 C5 C7 0.07065
51 Dihedral C3 C4 N9 O10 -0.00498
52 Dihedral C3 C4 N9 O11 -179.99827
53 Dihedral C4 C3 C2 C8 -0.04500
54 Dihedral C4 C5 C7 C8 -0.08231
55 Dihedral C4 C5 C7 H14 179.96967
56 Dihedral C5 C4 C3 H13 179.92743
57 Dihedral C5 C4 N9 O10 179.99352
58 Dihedral C5 C4 N9 O11 0.00023
59 Dihedral C5 C7 C8 H15 -179.93965
60 Dihedral O6 C5 C4 N9 0.07490
61 Dihedral O6 C5 C7 C8 179.91524
62 Dihedral O6 C5 C7 H14 -0.03279
63 Dihedral C7 C5 C4 N9 -179.92777
64 Dihedral C8 C2 O1 H12 179.65425
65 Dihedral C8 C2 C3 H13 -179.98177
66 Dihedral N9 C4 C3 H13 -0.07405
67 Dihedral H14 C7 C8 H15 0.00554
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 57906
iupac = OC1=C[C](C(=O)C=C1)N(=O)=O anion
mformula = C6H4N1O4
InChI = InChI=1S/C6H4NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8H
smiles = OC1=C[C](C(=O)C=C1)N(=O)=O
esmiles = OC1=C[C](C(=O)C=C1)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
---- ---- 67.19 eV
----------
--- -- ---
----------
---- ----
--- -- ---
-- -- -- -
---- ----
--- -- ---
---- ----
---- ----
-- -- -- -
6 - - - -
- - - - --
6 - - - -
6 - - - -
7 - - - -
9 - - - -
6 - - - -
- - - - --
--- -- ---
7 - - - -
- - - - --
6 - - - -
9 - - - -
7 - - - -
- - - - --
8 - - - -
12 - - - -
9 - - - -
13 - - - -
9 - - - -
- - - - --
---------- LUMO= -2.55 eV
HOMO= -5.53 eV ++++ ++++
+ + + + ++
+ + + + ++
+++ ++ +++
++ ++ ++ +
++++ ++++
++++++++++
++++++++++
++++ ++++
++++++++++
++++ ++++
-33.04 eV ++++++++++
spin eig occ ---------------------------- restricted -33.04 2.00 restricted -28.82 2.00 restricted -28.26 2.00 restricted -27.72 2.00 restricted -23.49 2.00 restricted -21.92 2.00 restricted -20.02 2.00 restricted -18.82 2.00 restricted -16.85 2.00 restricted -16.07 2.00 restricted -15.22 2.00 restricted -14.48 2.00 restricted -14.37 2.00 restricted -13.83 2.00 restricted -13.20 2.00 restricted -12.79 2.00 restricted -11.84 2.00 restricted -11.47 2.00 restricted -11.36 2.00 restricted -10.76 2.00 restricted -10.64 2.00 restricted -10.11 2.00 restricted -8.88 2.00 restricted -8.74 2.00 restricted -8.40 2.00 restricted -8.04 2.00 restricted -7.51 2.00 restricted -6.89 2.00 restricted -5.53 2.00 restricted -2.55 0.00 restricted -0.18 0.00 restricted -0.10 0.00 restricted 0.24 0.00 restricted 0.43 0.00 restricted 0.44 0.00 restricted 0.99 0.00 restricted 1.09 0.00 restricted 1.55 0.00 restricted 1.58 0.00 restricted 2.06 0.00 restricted 2.21 0.00 restricted 2.35 0.00 restricted 2.47 0.00 restricted 2.68 0.00 restricted 3.05 0.00 restricted 3.07 0.00 restricted 3.41 0.00 restricted 3.44 0.00 restricted 3.62 0.00 restricted 3.62 0.00 restricted 3.64 0.00 restricted 3.84 0.00 restricted 4.04 0.00 restricted 4.14 0.00 restricted 4.52 0.00 restricted 4.75 0.00 restricted 4.78 0.00 restricted 5.00 0.00 restricted 5.01 0.00 restricted 5.11 0.00 restricted 5.29 0.00 restricted 5.42 0.00 restricted 5.97 0.00 restricted 6.26 0.00 restricted 6.28 0.00 restricted 6.84 0.00 restricted 7.01 0.00 restricted 7.04 0.00 restricted 7.17 0.00 restricted 7.31 0.00 restricted 7.58 0.00 restricted 7.70 0.00 restricted 7.91 0.00 restricted 7.95 0.00 restricted 8.19 0.00 restricted 8.37 0.00 restricted 8.62 0.00 restricted 8.66 0.00 restricted 8.98 0.00 restricted 9.12 0.00 restricted 9.19 0.00 restricted 9.53 0.00 restricted 9.99 0.00 restricted 10.05 0.00 restricted 10.18 0.00 restricted 10.40 0.00 restricted 11.19 0.00 restricted 11.43 0.00 restricted 11.48 0.00 restricted 12.21 0.00 restricted 12.52 0.00 restricted 13.14 0.00 restricted 13.34 0.00 restricted 13.48 0.00 restricted 13.52 0.00 restricted 14.07 0.00 restricted 14.55 0.00 restricted 14.56 0.00 restricted 15.04 0.00 restricted 15.27 0.00 restricted 15.57 0.00 restricted 16.07 0.00 restricted 16.12 0.00 restricted 16.48 0.00 restricted 16.53 0.00 restricted 16.80 0.00 restricted 16.99 0.00 restricted 17.22 0.00 restricted 17.67 0.00 restricted 17.69 0.00 restricted 18.18 0.00 restricted 18.75 0.00 restricted 18.88 0.00 restricted 19.36 0.00 restricted 19.46 0.00 restricted 19.61 0.00 restricted 20.09 0.00 restricted 20.31 0.00 restricted 21.43 0.00 restricted 21.51 0.00 restricted 21.93 0.00 restricted 22.18 0.00 restricted 22.72 0.00 restricted 22.90 0.00 restricted 23.13 0.00 restricted 23.29 0.00 restricted 24.29 0.00 restricted 24.82 0.00 restricted 25.35 0.00 restricted 25.76 0.00 restricted 26.51 0.00 restricted 26.84 0.00 restricted 27.27 0.00 restricted 27.33 0.00 restricted 27.53 0.00 restricted 28.24 0.00 restricted 28.76 0.00 restricted 28.92 0.00 restricted 28.97 0.00 restricted 29.41 0.00 restricted 29.75 0.00 restricted 30.17 0.00 restricted 30.20 0.00 restricted 30.40 0.00 restricted 30.43 0.00 restricted 30.72 0.00 restricted 30.91 0.00 restricted 31.21 0.00 restricted 31.46 0.00 restricted 31.98 0.00 restricted 32.16 0.00 restricted 32.48 0.00 restricted 32.67 0.00 restricted 33.29 0.00 restricted 33.39 0.00 restricted 33.45 0.00 restricted 33.64 0.00 restricted 33.88 0.00 restricted 34.27 0.00 restricted 34.75 0.00 restricted 34.99 0.00 restricted 35.61 0.00 restricted 35.68 0.00 restricted 35.83 0.00 restricted 36.52 0.00 restricted 37.22 0.00 restricted 37.52 0.00 restricted 37.98 0.00 restricted 38.02 0.00 restricted 38.22 0.00 restricted 38.62 0.00 restricted 39.25 0.00 restricted 39.69 0.00 restricted 40.19 0.00 restricted 40.46 0.00 restricted 40.50 0.00 restricted 40.69 0.00 restricted 41.45 0.00 restricted 41.64 0.00 restricted 41.82 0.00 restricted 42.60 0.00 restricted 43.46 0.00 restricted 44.81 0.00 restricted 45.58 0.00 restricted 46.28 0.00 restricted 47.57 0.00 restricted 48.25 0.00 restricted 48.30 0.00 restricted 48.91 0.00 restricted 49.91 0.00 restricted 51.62 0.00 restricted 52.00 0.00 restricted 52.03 0.00 restricted 52.69 0.00 restricted 53.83 0.00 restricted 54.03 0.00 restricted 55.29 0.00 restricted 55.46 0.00 restricted 56.80 0.00 restricted 57.88 0.00 restricted 59.08 0.00 restricted 60.79 0.00 restricted 61.64 0.00 restricted 61.77 0.00 restricted 63.54 0.00 restricted 66.60 0.00 restricted 67.19 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 45 Total number of negative frequencies = 0 Number of lowest frequencies = 11 (frequency threshold = 500 ) Exact dos norm = 39.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 39.01 11.01 39.00 50.00 38.85 10.85 39.00 100.00 38.49 10.49 39.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 61.017 kcal/mol ( 0.097237) vibrational contribution to enthalpy correction = 64.913 kcal/mol ( 0.103445) vibrational contribution to Entropy = 23.055 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 = 0.103448 kcal/mol ( 64.914 kcal/mol)
- model vibrational DOS enthalpy correction = 0.103435 kcal/mol ( 64.906 kcal/mol)
- vibrational DOS Entropy = 0.000037 ( 23.112 cal/mol-k)
- model vibrational DOS Entropy = 0.000037 ( 23.091 cal/mol-k)
- original gas Energy = -586.850198 (-368254.056 kcal/mol)
- original gas Enthalpy = -586.742977 (-368186.774 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -586.742974 (-368186.772 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -586.742987 (-368186.780 kcal/mol, delta= -0.007)
- original gas Entropy = 0.000150 ( 94.113 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000150 ( 94.170 cal/mol-k,delta= 0.057)
- model DOS gas Entropy = 0.000150 ( 94.150 cal/mol-k,delta= 0.037)
- original gas Free Energy = -586.787693 (-368214.833 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -586.787717 (-368214.849 kcal/mol, delta= -0.016)
- model DOS gas Free Energy = -586.787720 (-368214.851 kcal/mol, delta= -0.017)
- original sol Free Energy = -586.894244 (-368281.696 kcal/mol)
- unadjusted DOS sol Free Energy = -586.894269 (-368281.711 kcal/mol)
- model DOS sol Free Energy = -586.894272 (-368281.713 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.103382 kcal/mol ( 64.873 kcal/mol)
- model vibrational DOS enthalpy correction = 0.103554 kcal/mol ( 64.981 kcal/mol)
- vibrational DOS Entropy = 0.000038 ( 23.683 cal/mol-k)
- model vibrational DOS Entropy = 0.000038 ( 23.968 cal/mol-k)
- original gas Energy = -586.850198 (-368254.056 kcal/mol)
- original gas Enthalpy = -586.742977 (-368186.774 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -586.743040 (-368186.813 kcal/mol, delta= -0.040)
- model DOS gas Enthalpy = -586.742868 (-368186.705 kcal/mol, delta= 0.068)
- original gas Entropy = 0.000150 ( 94.113 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000151 ( 94.741 cal/mol-k,delta= 0.628)
- model DOS gas Entropy = 0.000151 ( 95.026 cal/mol-k,delta= 0.913)
- original gas Free Energy = -586.787693 (-368214.833 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -586.788055 (-368215.060 kcal/mol, delta= -0.227)
- model DOS gas Free Energy = -586.788018 (-368215.038 kcal/mol, delta= -0.204)
- original sol Free Energy = -586.894244 (-368281.696 kcal/mol)
- unadjusted DOS sol Free Energy = -586.894606 (-368281.923 kcal/mol)
- model DOS sol Free Energy = -586.894570 (-368281.900 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.103227 kcal/mol ( 64.776 kcal/mol)
- model vibrational DOS enthalpy correction = 0.103810 kcal/mol ( 65.142 kcal/mol)
- vibrational DOS Entropy = 0.000037 ( 22.957 cal/mol-k)
- model vibrational DOS Entropy = 0.000038 ( 23.897 cal/mol-k)
- original gas Energy = -586.850198 (-368254.056 kcal/mol)
- original gas Enthalpy = -586.742977 (-368186.774 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -586.743195 (-368186.911 kcal/mol, delta= -0.137)
- model DOS gas Enthalpy = -586.742612 (-368186.545 kcal/mol, delta= 0.229)
- original gas Entropy = 0.000150 ( 94.113 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000150 ( 94.015 cal/mol-k,delta= -0.098)
- model DOS gas Entropy = 0.000151 ( 94.955 cal/mol-k,delta= 0.842)
- original gas Free Energy = -586.787693 (-368214.833 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -586.787865 (-368214.942 kcal/mol, delta= -0.108)
- model DOS gas Free Energy = -586.787728 (-368214.856 kcal/mol, delta= -0.022)
- original sol Free Energy = -586.894244 (-368281.696 kcal/mol)
- unadjusted DOS sol Free Energy = -586.894417 (-368281.804 kcal/mol)
- model DOS sol Free Energy = -586.894280 (-368281.718 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.160
2 -0.000 0.960
3 -0.000 0.060
4 -0.000 0.890
5 -0.000 0.271
6 -0.000 1.313
7 57.000 0.341
8 99.010 0.099
9 172.460 0.307
10 222.980 0.506
11 263.600 16.214
12 331.280 0.485
13 336.130 0.230
14 412.240 2.931
15 427.160 0.076
16 442.660 0.641
17 471.210 1.994
18 541.670 2.322
19 581.830 0.314
20 681.200 1.483
21 708.930 0.335
22 781.670 0.897
23 790.540 9.418
24 815.500 3.903
25 834.300 6.774
26 877.410 3.765
27 944.470 3.017
28 961.080 0.059
29 1073.930 1.890
30 1133.640 8.961
31 1164.340 53.024
32 1199.180 25.210
33 1265.260 64.290
34 1278.650 58.466
35 1329.260 35.446
36 1399.260 1.199
37 1451.710 13.206
38 1485.510 3.326
39 1563.500 10.162
40 1596.470 97.601
41 1663.320 3.398
42 3151.960 0.818
43 3170.130 3.053
44 3193.260 4.187
45 3828.610 5.998
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RZGLMTAHHLASGN-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20288 320938.629 320878.933 320893.180 -139.939 320753.241 AB + C --> AC + B "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> OC1=C[C]C(=O)C(=C1)[N](=O)[O] + O ^{-2}"
20144 -27.886 -28.039 -29.527 19.060 -10.467 AB + C --> AC + B "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
20140 -34.170 -34.241 -37.150 11.121 -26.029 AB + C --> AC + B "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
19691 21.631 21.093 19.529 -8.657 10.872 EA + BCD --> AB + CDE "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + water --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + ON=O"
13376 48.817 49.698 57.794 -26.057 31.736 AB + CD --> AD + BC "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> [CH2][CH]C(=O)C(=C[C](O)[O])[N](=O)[O] ^{-2}"
12898 -30.100 -30.347 -33.195 16.050 -17.144 AB + C --> AC + B "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
11544 203.367 204.649 202.878 -98.055 104.823 AB + C --> AC + B "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + O ^{-2}"
10899 259.597 260.444 258.295 -104.648 153.648 AB + C --> AC + B "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> OC1=[C][C](C(=O)C=C1)[N](=O)[O] + O ^{-2}"
10887 62.137 63.427 72.871 -37.986 34.885 A + B --> AB "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=[CH](O)C(=C[CH]C1=O)O ^{-2}"
10883 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10882 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10881 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10880 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10879 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10878 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10877 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10876 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10875 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10874 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7021 -33.978 -32.935 -32.868 17.361 -15.507 AB + C --> AC + B "SC1=C[CH]C(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> OC1=C[CH]C(=O)C(=C1)N(=O)=O ^{-1} + [SH] ^{-1}"
6758 -34.170 -34.242 -37.151 16.971 -20.179 AB + C --> AC + B "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
6757 -30.100 -30.347 -33.195 16.110 -17.084 AB + C --> AC + B "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
6756 -27.886 -28.039 -29.526 16.209 -13.317 AB + C --> AC + B "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
5927 -58.873 -58.258 -59.158 22.178 -36.980 AB + C --> AC + B "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] mult{2} + hydroxide ^{-1} --> O[C]1C=CC(=O)C(=C1)N(=O)=O mult{2} + O=[N]=O ^{-1}"
5705 21.631 21.093 19.530 -8.727 10.802 EA + BCD --> AB + CDE "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + water --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + ON=O"
5646 18.067 17.354 17.374 2.895 20.269 AB + C --> AC + B "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} --> [O][C]1C=CC(=O)C(=C1)N(O)[O] ^{-1}"
5606 64.226 65.194 74.473 -42.268 32.205 A + B --> AB "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1C=C(O)[CH](=CC1=O)O ^{-2}"
5593 63.124 64.118 74.291 -29.916 44.375 A + B --> AB "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> O[C]1C=[CH](O)C(=O)C(=C1)[N](=O)[O] ^{-2}"
5592 40.062 39.193 38.546 2.625 41.171 EA + BCD --> AB + CDE "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} --> [O][CH]1=C[CH]C(=O)C(=C1)[N](=O)[O] ^{-1}"
5527 -44.917 -44.845 -46.883 28.998 -17.885 AB + C --> AC + B "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> OC1=C[C](C(=O)C=C1)O ^{-1} + O=[N]=O ^{-1}"
5515 268.646 268.859 267.041 -107.534 159.507 AB + C --> AC + B "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> OC1=C[C]C(=O)C(=C1)[N](=O)[O] + O ^{-2}"
5138 -30.570 -30.761 -33.496 16.731 -16.765 AB + C --> AC + B "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> OC1=C[C](C(=O)C=C1)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
5083 382.454 376.262 368.953 -248.514 21.840 AB --> A + B "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} --> [O]C1=C[C](C(=O)C=C1)N(=O)=O ^{-1} mult{2} + [H] ^{1} + [SHE]"
5082 382.454 376.262 368.953 -248.514 21.840 AB --> A + B "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} --> [O]C1=C[C](C(=O)C=C1)N(=O)=O ^{-1} mult{2} + [H] ^{1} + [SHE]"
5081 -4.010 -4.037 -3.069 7.497 4.428 AB + C --> AC + B "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)O ^{-1}"
4925 258.056 258.653 257.042 -100.882 156.160 AB + C --> AC + B "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> OC1=C[C](C(=O)C=[C]1)N(=O)=O + O ^{-2}"
4843 -60.356 -60.298 -62.747 42.741 -20.006 AB + C --> AC + B "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + CO"
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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.