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
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = [CH2]Oc1ccc(cc1N(=O)=O)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 67304
Use id=% instead of esmiles to print other entries.
mformula = C7H6N1O4
iupac = 4-methoxy-3-nitrophenol anion
PubChem = 14958907
PubChem LCSS = 14958907
cas = 15174-02-4
synonyms = 4-METHOXY-3-NITROPHENOL; 4-Hydroxy-2-nitroanisole; 15174-02-4; PHENOL, 4-METHOXY-3-NITRO-; PubChem20534; 3-Nitro-4-methoxyphenol; Phenol,4-methoxy-3-nitro-; SCHEMBL375443; DTXSID60566091; 4-METHOXY-3-NITRO-PHENOL; 4-HYDROXY-2-NITRO-ANISOLE; ACT06772; AMY31151; ZINC8700313; MFCD00031284; STL214917; AKOS006344260; AS04323; LS10060; MCULE-3573186797; AS-17903; AB0021192; DB-006829; CS-0061910; FT-0650922; ST45237843; V2435; A846562; Z1213719250
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 = 67304
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-689304-2021-12-3-20:37:2 (download)
lumo-restricted.cube-689304-2021-12-3-20:37:2 (download)
cosmo.xyz-689304-2021-12-3-20:37:2 (download)
mo_orbital_tifany-147969.out00-471939-2022-2-14-13:37:2 (download)
image_resset: api/image_reset/67304
Calculation performed by Eric Bylaska - arrow1.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 44718.800000 seconds (0 days 12 hours 25 minutes 18 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 67304
iupac = 4-methoxy-3-nitrophenol anion
mformula = C7H6N1O4
inchi = InChI=1S/C7H6NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H2
inchikey = OUWKWSYNXDGIRJ-UHFFFAOYSA-N
esmiles = [CH2]Oc1ccc(cc1N(=O)=O)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -625.371342 Hartrees
enthalpy correct.= 0.135842 Hartrees
entropy = 100.517 cal/mol-K
solvation energy = -63.027 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.523 kcal/mol
Honig cavity dispersion = 8.315 kcal/mol
ASA solvent accesible surface area = 332.584 Angstrom2
ASA solvent accesible volume = 315.810 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 H2 1.10024
2 Stretch C1 H3 1.09187
3 Stretch C1 O4 1.43255
4 Stretch O4 C5 1.30076
5 Stretch C5 C6 1.41531
6 Stretch C5 C11 1.42958
7 Stretch C6 C7 1.36969
8 Stretch C6 H15 1.08286
9 Stretch C7 C8 1.40170
10 Stretch C7 H16 1.08797
11 Stretch C8 O9 1.38052
12 Stretch C8 C10 1.36779
13 Stretch O9 H17 0.95742
14 Stretch C10 C11 1.40268
15 Stretch C10 H18 1.07982
16 Stretch C11 N12 1.41868
17 Stretch N12 O13 1.22982
18 Stretch N12 O14 1.24453
19 Bend H2 C1 H3 109.41981
20 Bend H2 C1 O4 108.60323
21 Bend H3 C1 O4 103.42849
22 Bend C1 O4 C5 121.02022
23 Bend O4 C5 C6 120.76924
24 Bend O4 C5 C11 122.95139
25 Bend C6 C5 C11 116.27581
26 Bend C5 C6 C7 122.14507
27 Bend C5 C6 H15 115.79311
28 Bend C7 C6 H15 121.95018
29 Bend C6 C7 C8 120.59942
30 Bend C6 C7 H16 119.59787
31 Bend C8 C7 H16 119.79028
32 Bend C7 C8 O9 121.65677
33 Bend C7 C8 C10 119.23761
34 Bend O9 C8 C10 119.10009
35 Bend C8 O9 H17 107.70695
36 Bend C8 C10 C11 121.22882
37 Bend C8 C10 H18 120.99785
38 Bend C11 C10 H18 117.77265
39 Bend C5 C11 C10 120.40441
40 Bend C5 C11 N12 123.15068
41 Bend C10 C11 N12 116.42898
42 Bend C11 N12 O13 118.82481
43 Bend C11 N12 O14 118.57420
44 Bend O13 N12 O14 122.59958
45 Dihedral C1 O4 C5 C6 -3.48611
46 Dihedral C1 O4 C5 C11 175.80104
47 Dihedral H2 C1 O4 C5 -56.19521
48 Dihedral H3 C1 O4 C5 -172.36574
49 Dihedral O4 C5 C6 C7 177.70657
50 Dihedral O4 C5 C6 H15 -6.06652
51 Dihedral O4 C5 C11 C10 -175.97233
52 Dihedral O4 C5 C11 N12 2.52317
53 Dihedral C5 C6 C7 C8 -1.37886
54 Dihedral C5 C6 C7 H16 177.33646
55 Dihedral C5 C11 C10 C8 -2.13397
56 Dihedral C5 C11 C10 H18 178.16344
57 Dihedral C5 C11 N12 O13 8.21922
58 Dihedral C5 C11 N12 O14 -171.36025
59 Dihedral C6 C5 C11 C10 3.34458
60 Dihedral C6 C5 C11 N12 -178.15991
61 Dihedral C6 C7 C8 O9 -178.14785
62 Dihedral C6 C7 C8 C10 2.71612
63 Dihedral C7 C6 C5 C11 -1.62633
64 Dihedral C7 C8 O9 H17 -0.81127
65 Dihedral C7 C8 C10 C11 -0.95086
66 Dihedral C7 C8 C10 H18 178.74215
67 Dihedral C8 C7 C6 H15 -177.37479
68 Dihedral C8 C10 C11 N12 179.27264
69 Dihedral O9 C8 C7 H16 3.13930
70 Dihedral O9 C8 C10 C11 179.89079
71 Dihedral O9 C8 C10 H18 -0.41620
72 Dihedral C10 C8 C7 H16 -175.99673
73 Dihedral C10 C8 O9 H17 178.32592
74 Dihedral C10 C11 N12 O13 -173.22980
75 Dihedral C10 C11 N12 O14 7.19072
76 Dihedral C11 C5 C6 H15 174.60059
77 Dihedral N12 C11 C10 H18 -0.42995
78 Dihedral H15 C6 C7 H16 1.34053
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 67304
iupac = 4-methoxy-3-nitrophenol anion
mformula = C7H6N1O4
InChI = InChI=1S/C7H6NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H2
smiles = [CH2]Oc1ccc(cc1N(=O)=O)O
esmiles = [CH2]Oc1ccc(cc1N(=O)=O)O theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 67.71 eV
----------
-- -- -- -
---- ----
----------
-- -- -- -
--- -- ---
--- -- ---
---- ----
---- ----
-- -- -- -
6 - - - -
6 - - - -
7 - - - -
7 - - - -
6 - - - -
9 - - - -
9 - - - -
6 - - - -
6 - - - -
- - - - --
7 - - - -
7 - - - -
9 - - - -
9 - - - -
8 - - - -
7 - - - -
11 - - - -
12 - - - -
13 - - - -
13 - - - -
10 - - - -
---- ----
---------- LUMO= -2.52 eV
HOMO= -4.46 eV ++++++++++
++++ ++++
+ + + + ++
+ + + + ++
++ ++ ++ +
++ ++ ++ +
++++ ++++
++++ ++++
++++ ++++
++++++++++
+++ ++ +++
-34.18 eV ++++++++++
spin eig occ ---------------------------- restricted -34.18 2.00 restricted -30.44 2.00 restricted -29.79 2.00 restricted -29.27 2.00 restricted -24.63 2.00 restricted -22.72 2.00 restricted -21.24 2.00 restricted -19.99 2.00 restricted -18.81 2.00 restricted -17.33 2.00 restricted -16.76 2.00 restricted -15.98 2.00 restricted -15.03 2.00 restricted -14.88 2.00 restricted -14.55 2.00 restricted -14.20 2.00 restricted -13.65 2.00 restricted -12.59 2.00 restricted -12.47 2.00 restricted -12.14 2.00 restricted -11.83 2.00 restricted -11.70 2.00 restricted -10.79 2.00 restricted -10.28 2.00 restricted -9.66 2.00 restricted -9.32 2.00 restricted -9.03 2.00 restricted -8.79 2.00 restricted -8.36 2.00 restricted -7.89 2.00 restricted -6.50 2.00 restricted -4.46 2.00 restricted -2.52 0.00 restricted -0.04 0.00 restricted 0.06 0.00 restricted 0.36 0.00 restricted 0.41 0.00 restricted 0.57 0.00 restricted 0.95 0.00 restricted 1.03 0.00 restricted 1.24 0.00 restricted 1.46 0.00 restricted 1.94 0.00 restricted 2.04 0.00 restricted 2.18 0.00 restricted 2.24 0.00 restricted 2.60 0.00 restricted 3.00 0.00 restricted 3.06 0.00 restricted 3.10 0.00 restricted 3.15 0.00 restricted 3.51 0.00 restricted 3.59 0.00 restricted 3.71 0.00 restricted 3.84 0.00 restricted 3.88 0.00 restricted 3.96 0.00 restricted 4.19 0.00 restricted 4.30 0.00 restricted 4.44 0.00 restricted 4.52 0.00 restricted 4.57 0.00 restricted 4.77 0.00 restricted 4.92 0.00 restricted 5.19 0.00 restricted 5.26 0.00 restricted 5.34 0.00 restricted 5.44 0.00 restricted 5.58 0.00 restricted 5.96 0.00 restricted 6.28 0.00 restricted 6.46 0.00 restricted 6.62 0.00 restricted 6.91 0.00 restricted 6.92 0.00 restricted 7.09 0.00 restricted 7.24 0.00 restricted 7.28 0.00 restricted 7.40 0.00 restricted 7.70 0.00 restricted 7.89 0.00 restricted 8.25 0.00 restricted 8.40 0.00 restricted 8.50 0.00 restricted 8.51 0.00 restricted 8.72 0.00 restricted 8.95 0.00 restricted 9.03 0.00 restricted 9.39 0.00 restricted 9.47 0.00 restricted 9.72 0.00 restricted 9.90 0.00 restricted 10.19 0.00 restricted 10.25 0.00 restricted 10.69 0.00 restricted 10.90 0.00 restricted 11.15 0.00 restricted 11.55 0.00 restricted 11.75 0.00 restricted 12.15 0.00 restricted 12.25 0.00 restricted 13.00 0.00 restricted 13.26 0.00 restricted 13.40 0.00 restricted 13.72 0.00 restricted 13.87 0.00 restricted 14.22 0.00 restricted 14.38 0.00 restricted 14.64 0.00 restricted 14.88 0.00 restricted 15.33 0.00 restricted 15.38 0.00 restricted 15.55 0.00 restricted 15.77 0.00 restricted 16.08 0.00 restricted 16.27 0.00 restricted 16.61 0.00 restricted 16.69 0.00 restricted 16.88 0.00 restricted 17.22 0.00 restricted 17.50 0.00 restricted 17.61 0.00 restricted 17.83 0.00 restricted 18.11 0.00 restricted 18.23 0.00 restricted 18.51 0.00 restricted 18.61 0.00 restricted 19.01 0.00 restricted 19.44 0.00 restricted 19.75 0.00 restricted 20.21 0.00 restricted 20.24 0.00 restricted 20.48 0.00 restricted 20.64 0.00 restricted 21.12 0.00 restricted 21.27 0.00 restricted 21.94 0.00 restricted 21.98 0.00 restricted 22.21 0.00 restricted 22.74 0.00 restricted 22.93 0.00 restricted 23.27 0.00 restricted 23.37 0.00 restricted 23.74 0.00 restricted 24.18 0.00 restricted 24.80 0.00 restricted 25.13 0.00 restricted 25.55 0.00 restricted 25.88 0.00 restricted 26.24 0.00 restricted 26.49 0.00 restricted 27.08 0.00 restricted 27.25 0.00 restricted 28.06 0.00 restricted 28.18 0.00 restricted 28.53 0.00 restricted 28.63 0.00 restricted 29.23 0.00 restricted 29.38 0.00 restricted 29.57 0.00 restricted 29.66 0.00 restricted 30.09 0.00 restricted 30.40 0.00 restricted 30.57 0.00 restricted 30.71 0.00 restricted 30.86 0.00 restricted 31.12 0.00 restricted 31.42 0.00 restricted 31.66 0.00 restricted 32.02 0.00 restricted 32.28 0.00 restricted 32.61 0.00 restricted 32.95 0.00 restricted 32.97 0.00 restricted 33.09 0.00 restricted 33.40 0.00 restricted 33.79 0.00 restricted 34.07 0.00 restricted 34.45 0.00 restricted 35.01 0.00 restricted 35.19 0.00 restricted 35.33 0.00 restricted 35.71 0.00 restricted 35.98 0.00 restricted 36.23 0.00 restricted 36.36 0.00 restricted 36.58 0.00 restricted 37.07 0.00 restricted 37.33 0.00 restricted 37.76 0.00 restricted 37.96 0.00 restricted 38.46 0.00 restricted 38.59 0.00 restricted 38.98 0.00 restricted 39.16 0.00 restricted 39.55 0.00 restricted 40.09 0.00 restricted 40.40 0.00 restricted 40.79 0.00 restricted 41.02 0.00 restricted 41.15 0.00 restricted 41.51 0.00 restricted 41.85 0.00 restricted 42.09 0.00 restricted 42.43 0.00 restricted 42.81 0.00 restricted 43.00 0.00 restricted 43.46 0.00 restricted 43.95 0.00 restricted 44.81 0.00 restricted 44.93 0.00 restricted 45.22 0.00 restricted 46.47 0.00 restricted 47.23 0.00 restricted 48.46 0.00 restricted 49.82 0.00 restricted 50.91 0.00 restricted 51.38 0.00 restricted 51.70 0.00 restricted 52.54 0.00 restricted 53.45 0.00 restricted 54.04 0.00 restricted 54.54 0.00 restricted 54.97 0.00 restricted 55.59 0.00 restricted 55.90 0.00 restricted 56.46 0.00 restricted 58.61 0.00 restricted 59.03 0.00 restricted 61.09 0.00 restricted 61.94 0.00 restricted 62.23 0.00 restricted 62.33 0.00 restricted 64.37 0.00 restricted 67.17 0.00 restricted 67.71 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 54 Total number of negative frequencies = 0 Number of lowest frequencies = 14 (frequency threshold = 500 ) Exact dos norm = 48.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 47.99 14.00 48.00 50.00 47.89 13.89 48.00 100.00 47.46 13.46 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 = 77.989 kcal/mol ( 0.124283) vibrational contribution to enthalpy correction = 82.873 kcal/mol ( 0.132067) vibrational contribution to Entropy = 28.549 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 = 0.132070 kcal/mol ( 82.875 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132083 kcal/mol ( 82.883 kcal/mol)
- vibrational DOS Entropy = 0.000046 ( 28.604 cal/mol-k)
- model vibrational DOS Entropy = 0.000046 ( 28.625 cal/mol-k)
- original gas Energy = -625.371342 (-392426.439 kcal/mol)
- original gas Enthalpy = -625.235500 (-392341.197 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -625.235497 (-392341.195 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -625.235484 (-392341.187 kcal/mol, delta= 0.010)
- original gas Entropy = 0.000160 ( 100.517 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000160 ( 100.572 cal/mol-k,delta= 0.055)
- model DOS gas Entropy = 0.000160 ( 100.592 cal/mol-k,delta= 0.075)
- original gas Free Energy = -625.283259 (-392371.166 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -625.283282 (-392371.180 kcal/mol, delta= -0.015)
- model DOS gas Free Energy = -625.283279 (-392371.178 kcal/mol, delta= -0.013)
- original sol Free Energy = -625.383699 (-392434.193 kcal/mol)
- unadjusted DOS sol Free Energy = -625.383722 (-392434.207 kcal/mol)
- model DOS sol Free Energy = -625.383719 (-392434.205 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.132049 kcal/mol ( 82.862 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132177 kcal/mol ( 82.942 kcal/mol)
- vibrational DOS Entropy = 0.000047 ( 29.561 cal/mol-k)
- model vibrational DOS Entropy = 0.000047 ( 29.773 cal/mol-k)
- original gas Energy = -625.371342 (-392426.439 kcal/mol)
- original gas Enthalpy = -625.235500 (-392341.197 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -625.235517 (-392341.207 kcal/mol, delta= -0.011)
- model DOS gas Enthalpy = -625.235390 (-392341.128 kcal/mol, delta= 0.069)
- original gas Entropy = 0.000160 ( 100.517 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000162 ( 101.529 cal/mol-k,delta= 1.012)
- model DOS gas Entropy = 0.000162 ( 101.741 cal/mol-k,delta= 1.224)
- original gas Free Energy = -625.283259 (-392371.166 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -625.283757 (-392371.478 kcal/mol, delta= -0.313)
- model DOS gas Free Energy = -625.283730 (-392371.462 kcal/mol, delta= -0.296)
- original sol Free Energy = -625.383699 (-392434.193 kcal/mol)
- unadjusted DOS sol Free Energy = -625.384197 (-392434.505 kcal/mol)
- model DOS sol Free Energy = -625.384171 (-392434.489 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.131879 kcal/mol ( 82.755 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132491 kcal/mol ( 83.140 kcal/mol)
- vibrational DOS Entropy = 0.000047 ( 29.449 cal/mol-k)
- model vibrational DOS Entropy = 0.000049 ( 30.470 cal/mol-k)
- original gas Energy = -625.371342 (-392426.439 kcal/mol)
- original gas Enthalpy = -625.235500 (-392341.197 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -625.235688 (-392341.314 kcal/mol, delta= -0.118)
- model DOS gas Enthalpy = -625.235075 (-392340.930 kcal/mol, delta= 0.266)
- original gas Entropy = 0.000160 ( 100.517 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000162 ( 101.417 cal/mol-k,delta= 0.900)
- model DOS gas Entropy = 0.000163 ( 102.438 cal/mol-k,delta= 1.921)
- original gas Free Energy = -625.283259 (-392371.166 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -625.283874 (-392371.552 kcal/mol, delta= -0.386)
- model DOS gas Free Energy = -625.283747 (-392371.472 kcal/mol, delta= -0.306)
- original sol Free Energy = -625.383699 (-392434.193 kcal/mol)
- unadjusted DOS sol Free Energy = -625.384314 (-392434.579 kcal/mol)
- model DOS sol Free Energy = -625.384187 (-392434.499 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.381
2 -0.000 0.533
3 0.000 0.081
4 0.000 0.762
5 0.000 0.655
6 0.000 0.100
7 66.780 0.507
8 102.290 0.364
9 149.130 0.424
10 206.080 4.595
11 208.300 4.662
12 219.830 1.930
13 237.950 1.937
14 307.150 2.624
15 373.420 2.568
16 384.040 0.094
17 394.230 1.612
18 425.110 1.017
19 468.020 0.904
20 487.150 3.301
21 541.930 4.434
22 640.240 1.616
23 646.940 92.414
24 696.930 1.706
25 723.840 28.716
26 770.160 1.446
27 796.860 15.183
28 809.520 6.187
29 825.110 0.864
30 904.260 1.856
31 947.400 1.734
32 974.580 8.891
33 1056.390 1.923
34 1094.810 0.442
35 1151.100 2.272
36 1208.220 6.247
37 1229.030 9.069
38 1245.380 3.390
39 1290.950 17.887
40 1318.450 148.952
41 1364.070 26.948
42 1427.390 11.990
43 1461.270 0.677
44 1491.040 11.454
45 1521.790 0.693
46 1547.720 26.158
47 1615.950 13.436
48 1691.010 3.839
49 2965.760 31.751
50 3098.740 9.147
51 3143.270 3.165
52 3205.330 4.184
53 3253.950 6.905
54 3891.260 5.372
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OUWKWSYNXDGIRJ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
7404 391.050 382.261 374.301 -305.493 68.809 AB --> A + B "COc1ccc(cc1N(=O)=O)O --> [CH2]Oc1ccc(cc1N(=O)=O)O ^{-1} + [H] ^{1}"
7403 391.050 382.261 374.301 -305.493 68.809 AB --> A + B "COc1ccc(cc1N(=O)=O)O --> [CH2]Oc1ccc(cc1N(=O)=O)O ^{-1} + [H] ^{1}"
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.