penoxsulam_CONF96_octanol

Title:	penoxsulam_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429702
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF96_octanol
S	-1.126336	1.323053	-1.148407
F	-4.309235	-0.976798	1.294320
F	-4.077655	0.408256	-0.306865
F	-3.024910	-1.486457	-0.329463
F	-1.227874	4.551369	1.355409
F	0.463391	5.942125	1.431410
O	0.576942	2.424848	0.830303
O	-1.953535	0.399225	-1.885151
O	-1.256865	2.745473	-1.385715
O	0.100999	-3.942719	0.368106
O	4.556549	-1.941804	-1.913768
N	0.449924	0.966911	-1.519982
N	2.420378	-1.760489	-1.242315
N	0.357735	-1.269105	-0.722595
N	2.270417	-0.489619	-1.650938
N	3.537432	-3.733176	-0.881515
C	-1.285520	1.007449	0.609916
C	-2.262783	0.177792	1.190390
C	-0.350598	1.653098	1.428452
C	-2.233313	-0.030115	2.559929
C	1.023271	-0.264103	-1.307343
C	-0.331260	1.414043	2.798271
C	-3.408807	-0.470966	0.440571
C	1.267072	-2.220008	-0.687109
C	-1.263502	0.567361	3.350671
C	1.252783	-3.542038	-0.180017
C	3.537205	-2.533150	-1.336500
C	0.956092	3.665285	1.401462
C	2.418516	-4.243998	-0.302347
C	0.039747	4.760205	0.904212
C	0.065516	-5.243055	0.929249
C	5.761273	-2.698070	-2.040396
H	1.069676	1.759763	-1.643259
H	-2.963875	-0.663613	3.038269
H	0.420132	1.872510	3.426856
H	-1.246636	0.369456	4.413616
H	0.965031	3.647889	2.493766
H	1.971782	3.864031	1.060219
H	2.511437	-5.258723	0.061399
H	0.012866	4.850887	-0.181065
H	-0.935619	-5.377131	1.331692
H	0.790091	-5.352746	1.740726
H	0.250036	-6.014303	0.176886
H	6.468796	-2.040403	-2.537189
H	6.154445	-2.984607	-1.065019
H	5.607026	-3.590790	-2.646297

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.793501
S1	O9	1.447975
S1	O8	1.442397
S1	N12	1.658162
F2	C23	1.339972
F3	C23	1.333810
F4	C23	1.330996
F5	C30	1.361637
F6	C30	1.361744
O7	C28	1.417272
O7	C19	1.346741
O10	C31	1.416691
O10	C26	1.337008
O11	C32	1.428052
O11	C27	1.312246
N12	H33	1.013856
N12	C21	1.374532
N13	N15	1.343343
N13	C27	1.361315
N13	C24	1.359973
N14	C21	1.339738
N14	C24	1.316195
N15	C21	1.313122
N16	C29	1.359540
N16	C27	1.283384
C17	C19	1.400337
C17	C18	1.407240
C18	C20	1.385544
C18	C23	1.515416
C19	C22	1.390656
C20	H34	1.078819
C20	C25	1.386645
C22	H35	1.081620
C22	C25	1.375170
C24	C26	1.416019
C25	H36	1.081343
C26	C29	1.366253
C28	H37	1.092479
C28	H38	1.089758
C28	C30	1.511885
C29	H39	1.081948
C30	H40	1.089391
C31	H41	1.087294
C31	H43	1.093125
C31	H42	1.093406
C32	H44	1.086240
C32	H45	1.089976
C32	H46	1.089889

Solvation input


CPCM Dielectric	-0.05328883Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2165.62563253	Eh
Nuclear Repulsion	3860.59073580	Eh
Electronic Energy	-6026.21636833	Eh
One Electron Energy	-10664.51966539	Eh
Two Electron Energy	4638.30329706	Eh
Potential Energy	-4323.86489221	Eh
Kinetic Energy	2158.23925968	Eh
Virial Ratio	2.00342241
Dispersion correction	-0.025504782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.60899	-27.65993	3.94906
y	-21.86544	20.05282	-1.81262
z	5.68851	-2.67186	3.01664
μ [Debye]			13.44532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62563253	Eh
Final Single Point Energy	-2165.65113731
CPCM Dielectric	-0.05328883	Eh
Nuclear Repulsion	3860.5907358	Eh
Dispersion correction	-0.025504782	Eh

Report data

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