bensulfuron_CONF507_octanol

Title:	bensulfuron_CONF507_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427442
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF507_octanol
S	1.461451	-1.883558	-0.575381
O	0.977184	-1.487871	-1.886923
O	1.732149	-3.278944	-0.297205
O	1.915167	0.988088	-3.689043
O	3.616259	-0.257935	-2.964679
O	1.161807	-2.045616	2.412985
O	-3.232544	0.787615	-1.054293
O	-5.023286	0.639618	3.227858
N	0.285143	-1.304293	0.448778
N	-0.877102	-1.076383	2.438714
N	-2.046814	-0.144549	0.659129
N	-2.945278	-0.216949	2.836382
C	2.919305	-0.928307	-0.153893
C	2.658191	0.542738	-0.239921
C	2.521039	1.230455	-1.452908
C	2.483445	1.241031	0.950077
C	2.224596	2.590884	-1.443450
C	2.210250	2.600039	0.953446
C	2.082088	3.277348	-0.247870
C	2.747559	0.554419	-2.761205
C	0.258622	-1.519373	1.798889
C	-2.002562	-0.452677	1.944029
C	-3.147464	0.458172	0.220768
C	-4.039513	0.381297	2.386753
C	-4.209684	0.755079	1.057771
C	2.054899	0.440537	-4.999559
C	-2.145515	0.475690	-1.922939
C	-4.877858	0.261882	4.594390
H	3.695423	-1.280409	-0.833637
H	3.201840	-1.226634	0.855776
H	2.574007	0.712856	1.891379
H	-0.518120	-0.808609	0.034732
H	2.124662	3.130887	-2.375201
H	2.096420	3.123782	1.893320
H	1.871347	4.338437	-0.259399
H	-0.887854	-1.249081	3.435485
H	-5.106262	1.243095	0.703834
H	1.285301	0.913847	-5.603137
H	3.033613	0.662755	-5.425743
H	1.897240	-0.638175	-4.998187
H	-1.975787	-0.599807	-1.987172
H	-2.438715	0.842902	-2.903044
H	-1.226193	0.979671	-1.619645
H	-4.755034	-0.815876	4.704994
H	-4.036131	0.769172	5.066418
H	-5.799512	0.568578	5.082299

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	C13	1.793180
S1	N9	1.663776
S1	O2	1.453006
S1	O3	1.448365
O4	C26	1.427161
O4	C20	1.319784
O5	C20	1.206632
O6	C21	1.212348
O7	C27	1.426000
O7	C23	1.319679
O8	C28	1.425217
O8	C24	1.319847
N9	C21	1.367393
N9	H32	1.030712
N10	C22	1.378544
N10	C21	1.376766
N10	H36	1.011678
N11	C23	1.329234
N11	C22	1.322070
N12	C24	1.325675
N12	C22	1.319309
C13	C14	1.496514
C13	H29	1.090132
C13	H30	1.090072
C14	C15	1.401108
C14	C16	1.390771
C15	C20	1.489959
C15	C17	1.392385
C16	C18	1.386200
C16	H31	1.083153
C17	C19	1.385984
C17	H33	1.081550
C18	C19	1.385039
C18	H34	1.081955
C19	H35	1.081875
C23	C25	1.384572
C24	C25	1.390994
C25	H37	1.080409
C26	H39	1.090364
C26	H40	1.090173
C26	H38	1.086559
C27	H43	1.091392
C27	H41	1.090700
C27	H42	1.086930
C28	H44	1.090358
C28	H45	1.090256
C28	H46	1.086998

Solvation input


CPCM Dielectric	-0.04167228Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.53551348	Eh
Nuclear Repulsion	3013.94541950	Eh
Electronic Energy	-4778.48093298	Eh
One Electron Energy	-8411.25178802	Eh
Two Electron Energy	3632.77085504	Eh
Potential Energy	-3522.67131404	Eh
Kinetic Energy	1758.13580056	Eh
Virial Ratio	2.00364006
Dispersion correction	-0.026446985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.83089	2.70114	-2.12975
y	10.78455	-7.48394	3.30062
z	-2.56802	3.36104	0.79302
μ [Debye]			10.18585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53551348	Eh
Final Single Point Energy	-1764.56196047
CPCM Dielectric	-0.04167228	Eh
Nuclear Repulsion	3013.9454195	Eh
Dispersion correction	-0.026446985	Eh

Report data

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