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The id(s) for emsiles = Oc1ccc(cc1)N(=O)=O theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} are: 12262
Use id=% instead of esmiles to print other entries.
mformula = C6H5N1O3
iupac = 4-nitrophenol
PubChem = 980
PubChem LCSS = 980
cas = 100-02-7
kegg = C00870
synonyms = 4-Nitrophenol; p-nitrophenol; Paranitrophenol; 100-02-7; Niphen; Phenol, 4-nitro-; 4-Hydroxynitrobenzene; p-Hydroxynitrobenzene; Phenol, p-nitro-; para-nitrophenol; Mononitrophenol; Paranitrofenol; Paranitrofenolo; p-Nitrofenol; 4-Nitrofenol; RCRA waste number U170; NCI-C55992; Caswell No. 603; p-Nitrofenol [Czech]; Paranitrofenol [Dutch]; 4-Nitrofenol [Dutch]; Paranitrofenolo [Italian]; 1-Hydroxy-4-nitrobenzene; 4-nitro-phenol; RCRA waste no. U170; PNP; Paranitrophenol [French,German]; CHEBI:16836; NSC 1317; UN1663; EPA Pesticide Chemical Code 056301; UNII-Y92ZL45L4R; AI3-04856; CCRIS 2316; HSDB 1157; BTJIUGUIPKRLHP-UHFFFAOYSA-N; EINECS 202-811-7; SBB040875; p-Nitrophenol [UN1663] [Poison]; p-Nitrophenol solution; 4-Nitrophenol solution; DSSTox_CID_1834; DSSTox_RID_76356; DSSTox_GSID_21834; CAS-100-02-7; NPO; p-nitro phenol; 4-Notrophenol; 4-nitryl phenol; 4- nitrophenol; 4-nitro phenol; 4-nitrophenol-; 3qvu; para-Nitro-phenol; HONP; PubChem19727; PHENOL,4-NITRO; AC1L1AGN; 4-Nitrophenol-UL-14C; WLN: WNR DQ; bmse000223; Epitope ID:161303; SCHEMBL1839; 4-NITROPHENOL IMP F; KSC177I3R; 40056_SUPELCO; 48549_SUPELCO; 48695_SUPELCO; CHEMBL14130; N2767_SIGMA; N7660_SIGMA; 1048_FLUKA; 241326_ALDRICH; 35836_RIEDEL; AC1Q78P3; N7660_SIAL; PARAGOS 330264; SGCUT00249; SR-1C2; Y92ZL45L4R; 1-HYDROXY-4-NITROBENZOL; SCHEMBL13906248; 1048_SIAL; 35836_FLUKA; 73560_FLUKA; BDBM31678; CTK0H7438; HMDB01232; TIMTEC-BB SBB040875; NSC1317; MolPort-000-872-038; LABOTEST-BB LTBB002356; 64047-83-2 (zinc salt); 824-78-2 (hydrochloride salt); 64047-79-6 (aluminum salt); NSC-1317; to_000002; 64047-81-0 (magnesium salt); AKOS BBS-00004351; Tox21_202444; Tox21_300117; ANW-14127; LS-292; p-Nitrophenol [UN1663] [Poison]; STL281865; ZINC34828682; AKOS000118985; AS00220; DB04417; MCULE-5860903209; NE10482; RP20506; TRA0058037; NCGC00247904-01; NCGC00247904-02; NCGC00254220-01; NCGC00259993-01; 22098-38-0 (mercury(2+) salt); 57936-22-8 (tin(2+) salt); 64047-80-9 (iron(3+) salt); 64047-82-1 (tin(4+) salt); 64070-86-6 (manganese(2+) salt); AJ-90254; AK-99878; AN-24538; BP-20405; CJ-18593; H447; KB-40113; OR000857; OR187529; AB1002879; KB-204534; TC-102872; TL8007005; FT-0600022; N0161; N0162; N0220; ST50214472; 1986-EP2275404A1; 1986-EP2280282A1; 1986-EP2289887A2; 1986-EP2289888A2; 1986-EP2298776A1; 1986-EP2301536A1; 1986-EP2301538A1; 1986-EP2302382A2; 1986-EP2302383A2; 1986-EP2305825A1; 1986-EP2311455A1; 1986-EP2314586A1; C00870; N-3600; N-3610; 47175-EP2281563A1; 47175-EP2298312A1; 47175-EP2308833A2; 47175-EP2311822A1; 197894-EP2269975A2; 197894-EP2269997A2; 197894-EP2275415A2; A800004; AE-562/40217722; 3B4-0913; I01-4486; UNII-UV7XKM40LO component BTJIUGUIPKRLHP-UHFFFAOYSA-N; InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8; 856824-67-4; 856824-71-0
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 = 12262
NWOutput = Link to NWChem Output (download)
Datafiles:
mo_orbital_nwchemarrows.out-753302-2018-10-29-15:40:25 (download)
density.cube-753302-2018-10-29-15:40:25 (download)
homo-restricted.cube-753302-2018-10-29-15:40:25 (download)
lumo-restricted.cube-753302-2018-10-29-15:40:25 (download)
image_resset: api/image_reset/12262
Calculation performed by g224
Numbers of cpus used for calculation = 32
Calculation walltime = 3278.900000 seconds (0 days 0 hours 54 minutes 38 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 12262
iupac = 4-nitrophenol
mformula = C6H5N1O3
inchi = InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
inchikey = BTJIUGUIPKRLHP-UHFFFAOYSA-N
esmiles = Oc1ccc(cc1)N(=O)=O theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = 0 1
energy = -94.961215 Hartrees
enthalpy correct.= 0.114959 Hartrees
entropy = 84.298 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.330 kcal/mol
Honig cavity dispersion = 7.350 kcal/mol
ASA solvent accesible surface area = 293.997 Angstrom2
ASA solvent accesible volume = 278.983 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 C1 C2 1.39132
2 Stretch C1 C6 1.39126
3 Stretch C1 O7 1.35372
4 Stretch C2 C3 1.37687
5 Stretch C2 H8 1.07540
6 Stretch C3 C4 1.38299
7 Stretch C3 H9 1.07121
8 Stretch C4 C5 1.38522
9 Stretch C4 N10 1.46235
10 Stretch C5 C6 1.37496
11 Stretch C5 H11 1.07134
12 Stretch C6 H12 1.07256
13 Stretch O7 H13 0.94930
14 Stretch N10 O14 1.23140
15 Stretch N10 O15 1.23081
16 Bend C2 C1 C6 120.28576
17 Bend C2 C1 O7 122.40239
18 Bend C6 C1 O7 117.31139
19 Bend C1 C2 C3 119.92565
20 Bend C1 C2 H8 120.00199
21 Bend C3 C2 H8 120.07186
22 Bend C2 C3 C4 119.27774
23 Bend C2 C3 H9 121.35918
24 Bend C4 C3 H9 119.36281
25 Bend C3 C4 C5 121.25916
26 Bend C3 C4 N10 119.26532
27 Bend C5 C4 N10 119.47479
28 Bend C4 C5 C6 119.49614
29 Bend C4 C5 H11 119.22266
30 Bend C6 C5 H11 121.28098
31 Bend C1 C6 C5 119.74751
32 Bend C1 C6 H12 119.14788
33 Bend C5 C6 H12 121.10440
34 Bend C1 O7 H13 109.60127
35 Bend C4 N10 O14 117.72628
36 Bend C4 N10 O15 117.71202
37 Bend O14 N10 O15 124.56151
38 Dihedral C1 C2 C3 C4 0.17882
39 Dihedral C1 C2 C3 H9 -179.62974
40 Dihedral C1 C6 C5 C4 -0.11262
41 Dihedral C1 C6 C5 H11 179.71589
42 Dihedral C2 C1 C6 C5 0.84179
43 Dihedral C2 C1 C6 H12 -179.32093
44 Dihedral C2 C1 O7 H13 1.32768
45 Dihedral C2 C3 C4 C5 0.55780
46 Dihedral C2 C3 C4 N10 -179.12884
47 Dihedral C3 C2 C1 C6 -0.87637
48 Dihedral C3 C2 C1 O7 178.86871
49 Dihedral C3 C4 C5 C6 -0.59195
50 Dihedral C3 C4 C5 H11 179.57599
51 Dihedral C3 C4 N10 O14 -0.50334
52 Dihedral C3 C4 N10 O15 179.34345
53 Dihedral C4 C3 C2 H8 179.92385
54 Dihedral C4 C5 C6 H12 -179.94664
55 Dihedral C5 C4 C3 H9 -179.62977
56 Dihedral C5 C4 N10 O14 179.80435
57 Dihedral C5 C4 N10 O15 -0.34886
58 Dihedral C5 C6 C1 O7 -178.91599
59 Dihedral C6 C1 C2 H8 179.37842
60 Dihedral C6 C1 O7 H13 -178.92006
61 Dihedral C6 C5 C4 N10 179.09404
62 Dihedral O7 C1 C2 H8 -0.87649
63 Dihedral O7 C1 C6 H12 0.92129
64 Dihedral H8 C2 C3 H9 0.11529
65 Dihedral H9 C3 C4 N10 0.68359
66 Dihedral N10 C4 C5 H11 -0.73802
67 Dihedral H11 C5 C6 H12 -0.11814
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 12262
iupac = 4-nitrophenol
mformula = C6H5N1O3
InChI = InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
smiles = Oc1ccc(cc1)N(=O)=O
esmiles = Oc1ccc(cc1)N(=O)=O theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = 0
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 0.19 eV
----------
---- ----
----------
---------- LUMO= -3.31 eV
HOMO= -6.48 eV ++++ ++++
+++ ++ +++
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++++ ++++
++++ ++++
++++ ++++
++++++++++
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-30.76 eV ++++++++++
spin eig occ ---------------------------- restricted -6.48 2.00 restricted -6.62 2.00 restricted -7.18 2.00 restricted -7.21 2.00 restricted -7.62 2.00 restricted -9.05 2.00 restricted -9.13 2.00 restricted -10.06 2.00 restricted -10.86 2.00 restricted -10.96 2.00 restricted -11.26 2.00 restricted -11.67 2.00 restricted -12.13 2.00 restricted -12.79 2.00 restricted -13.17 2.00 restricted -13.63 2.00 restricted -14.47 2.00 restricted -15.17 2.00 restricted -16.26 2.00 restricted -17.53 2.00 restricted -19.46 2.00 restricted -20.09 2.00 restricted -22.35 2.00 restricted -26.29 2.00 restricted -27.69 2.00 restricted -30.76 2.00 restricted 0.19 0.00 restricted 0.04 0.00 restricted -0.12 0.00 restricted -0.59 0.00 restricted -1.02 0.00 restricted -1.25 0.00 restricted -1.99 0.00 restricted -3.31 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 45 Total number of negative frequencies = 0 Number of lowest frequencies = 6 (frequency threshold = 500 ) Exact dos norm = 39.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 39.01 6.00 39.00 50.00 39.00 6.00 39.00 100.00 38.88 5.88 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 = 67.039 kcal/mol ( 0.106834) vibrational contribution to enthalpy correction = 69.769 kcal/mol ( 0.111184) vibrational contribution to Entropy = 14.283 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 = 0.111186 kcal/mol ( 69.770 kcal/mol)
- model vibrational DOS enthalpy correction = 0.111180 kcal/mol ( 69.766 kcal/mol)
- vibrational DOS Entropy = 0.000023 ( 14.299 cal/mol-k)
- model vibrational DOS Entropy = 0.000023 ( 14.290 cal/mol-k)
- original gas Energy = -94.961215 (-59589.061 kcal/mol)
- original gas Enthalpy = -94.846256 (-59516.924 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -94.846254 (-59516.922 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -94.846260 (-59516.926 kcal/mol, delta= -0.003)
- original gas Entropy = 0.000134 ( 84.298 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000134 ( 84.314 cal/mol-k,delta= 0.016)
- model DOS gas Entropy = 0.000134 ( 84.304 cal/mol-k,delta= 0.006)
- original gas Free Energy = -94.886308 (-59542.057 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -94.886314 (-59542.060 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -94.886316 (-59542.062 kcal/mol, delta= -0.005)
- original sol Free Energy = -94.886308 (-59542.057 kcal/mol)
- unadjusted DOS sol Free Energy = -94.886314 (-59542.060 kcal/mol)
- model DOS sol Free Energy = -94.886316 (-59542.062 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.111229 kcal/mol ( 69.797 kcal/mol)
- model vibrational DOS enthalpy correction = 0.111232 kcal/mol ( 69.799 kcal/mol)
- vibrational DOS Entropy = 0.000023 ( 14.720 cal/mol-k)
- model vibrational DOS Entropy = 0.000023 ( 14.724 cal/mol-k)
- original gas Energy = -94.961215 (-59589.061 kcal/mol)
- original gas Enthalpy = -94.846256 (-59516.924 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -94.846210 (-59516.895 kcal/mol, delta= 0.028)
- model DOS gas Enthalpy = -94.846208 (-59516.894 kcal/mol, delta= 0.030)
- original gas Entropy = 0.000134 ( 84.298 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000135 ( 84.734 cal/mol-k,delta= 0.436)
- model DOS gas Entropy = 0.000135 ( 84.738 cal/mol-k,delta= 0.440)
- original gas Free Energy = -94.886308 (-59542.057 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -94.886470 (-59542.159 kcal/mol, delta= -0.102)
- model DOS gas Free Energy = -94.886470 (-59542.158 kcal/mol, delta= -0.101)
- original sol Free Energy = -94.886308 (-59542.057 kcal/mol)
- unadjusted DOS sol Free Energy = -94.886470 (-59542.159 kcal/mol)
- model DOS sol Free Energy = -94.886470 (-59542.158 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.111272 kcal/mol ( 69.824 kcal/mol)
- model vibrational DOS enthalpy correction = 0.111403 kcal/mol ( 69.906 kcal/mol)
- vibrational DOS Entropy = 0.000025 ( 15.523 cal/mol-k)
- model vibrational DOS Entropy = 0.000025 ( 15.731 cal/mol-k)
- original gas Energy = -94.961215 (-59589.061 kcal/mol)
- original gas Enthalpy = -94.846256 (-59516.924 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -94.846168 (-59516.868 kcal/mol, delta= 0.055)
- model DOS gas Enthalpy = -94.846037 (-59516.786 kcal/mol, delta= 0.137)
- original gas Entropy = 0.000134 ( 84.298 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000136 ( 85.538 cal/mol-k,delta= 1.240)
- model DOS gas Entropy = 0.000137 ( 85.746 cal/mol-k,delta= 1.448)
- original gas Free Energy = -94.886308 (-59542.057 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -94.886810 (-59542.372 kcal/mol, delta= -0.315)
- model DOS gas Free Energy = -94.886777 (-59542.351 kcal/mol, delta= -0.294)
- original sol Free Energy = -94.886308 (-59542.057 kcal/mol)
- unadjusted DOS sol Free Energy = -94.886810 (-59542.372 kcal/mol)
- model DOS sol Free Energy = -94.886777 (-59542.351 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.374
2 -0.000 0.440
3 -0.000 0.134
4 -0.000 0.343
5 0.000 0.330
6 0.000 0.209
7 142.750 0.073
8 180.790 0.695
9 272.850 1.823
10 355.580 0.449
11 381.950 0.203
12 436.410 2.684
13 539.390 9.046
14 552.890 1.283
15 565.940 18.907
16 619.980 2.552
17 624.140 0.288
18 652.210 2.516
19 738.840 0.402
20 782.680 2.300
21 797.990 1.973
22 841.700 9.206
23 871.540 0.442
24 928.770 14.739
25 995.090 1.745
26 1001.870 2.318
27 1011.690 0.080
28 1091.360 26.834
29 1111.450 0.663
30 1145.450 6.363
31 1177.080 40.603
32 1267.320 8.652
33 1275.590 50.234
34 1319.840 65.156
35 1435.270 15.261
36 1489.270 2.234
37 1496.900 54.795
38 1507.640 16.027
39 1605.070 10.810
40 1622.620 25.929
41 3096.420 0.377
42 3121.150 4.039
43 3140.100 3.950
44 3147.310 0.879
45 3572.130 41.641
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = BTJIUGUIPKRLHP-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
1452 -47.517 -47.146 -49.433 0.000 -49.433 AB + C --> AC + B "O=N(=O)c1ccc(N(=O)=O)cc1 theory{pspw} + [OH-] theory{pspw} --> O=N(=O)c1ccc(O)cc1 theory{pspw} + O=N[O-] theory{pspw}"
55 -48.980 -48.523 -50.795 0.000 -50.795 AB + C --> AC + B "O=N(=O)c1ccc(N(=O)=O)cc1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)c1ccc(O)cc1 theory{pspw4} + O=N[O-] theory{pspw4}"
54 -14.674 -14.316 -16.600 0.000 -16.600 AB + C --> AC + B "O=N(=O)c1ccc(N(=O)=O)cc1 theory{pspw} + [OH-] theory{pspw} --> O=N(=O)c1ccc(O)cc1 theory{pspw} + O=N[O-] theory{pspw}"
53 -55.485 -55.215 -57.514 26.223 -31.291 AB + C --> AC + B "O=N(=O)c1ccc(N(=O)=O)cc1 + [OH-] --> O=N(=O)c1ccc(O)cc1 + O=N[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
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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
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