bensulfuron_CONF585_water

Title:	bensulfuron_CONF585_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427364
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_CONF585_water
S	1.147190	-2.893447	-0.540752
O	0.021561	-3.519231	-1.212974
O	2.183996	-3.731090	0.024609
O	2.466295	1.825177	0.526175
O	3.678194	0.623967	-0.908292
O	2.331733	-1.174254	1.607107
O	-3.569361	-0.494900	-0.335712
O	-2.436537	3.418300	2.021939
N	0.424059	-1.980106	0.658276
N	0.397875	-0.064093	1.971295
N	-1.610994	-0.327729	0.829971
N	-1.084496	1.663602	1.981687
C	1.918657	-1.681397	-1.643929
C	1.046945	-0.474507	-1.819944
C	1.310190	0.755598	-1.196262
C	-0.130226	-0.613327	-2.550414
C	0.371433	1.784445	-1.275244
C	-1.046569	0.421973	-2.642402
C	-0.802613	1.620421	-1.990635
C	2.609245	1.037150	-0.522421
C	1.136427	-1.082743	1.416596
C	-0.823034	0.445740	1.565790
C	-2.749405	0.210028	0.420724
C	-2.240782	2.186063	1.577388
C	-3.133052	1.500480	0.768724
C	3.645566	2.165040	1.259080
C	-3.222624	-1.835310	-0.678352
C	-3.633066	4.096478	1.657512
H	2.059762	-2.226243	-2.580030
H	2.900147	-1.470011	-1.232414
H	-0.335552	-1.547682	-3.055717
H	-0.564079	-1.725540	0.493584
H	0.569105	2.734172	-0.798606
H	-1.951736	0.287856	-3.219147
H	-1.516002	2.430704	-2.048222
H	0.950488	0.581209	2.520269
H	-4.071141	1.907290	0.423251
H	4.347768	2.727715	0.645211
H	3.312392	2.785362	2.085430
H	4.135158	1.274578	1.651289
H	-2.320732	-1.874482	-1.288133
H	-3.096591	-2.458042	0.207068
H	-4.056273	-2.213596	-1.262758
H	-3.578714	5.076516	2.122471
H	-3.709445	4.221731	0.576273
H	-4.516887	3.575851	2.028968

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	1.811415
S1	N9	1.671759
S1	O2	1.452766
S1	O3	1.447842
O4	C26	1.429453
O4	C20	1.319460
O5	C20	1.209243
O6	C21	1.213847
O7	C27	1.426299
O7	C23	1.319639
O8	C28	1.422819
O8	C24	1.324520
N9	C21	1.373964
N9	H32	1.033607
N10	C22	1.383829
N10	C21	1.375063
N10	H36	1.011518
N11	C22	1.326863
N11	C23	1.323875
N12	C24	1.331698
N12	C22	1.313210
C13	C14	1.499149
C13	H29	1.092270
C13	H30	1.085058
C14	C15	1.404078
C14	C16	1.392332
C15	C20	1.490261
C15	C17	1.395001
C16	C18	1.385638
C16	H31	1.081901
C17	C19	1.384584
C17	H33	1.080851
C18	C19	1.385854
C18	H34	1.081642
C19	H35	1.081110
C23	C25	1.390523
C24	C25	1.385679
C25	H37	1.079285
C26	H38	1.089278
C26	H40	1.089243
C26	H39	1.085660
C27	H42	1.089793
C27	H41	1.089393
C27	H43	1.086095
C28	H45	1.091146
C28	H46	1.090950
C28	H44	1.086101

Solvation input


CPCM Dielectric	-0.05827893Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.52815847	Eh
Nuclear Repulsion	3202.26666037	Eh
Electronic Energy	-4966.79481884	Eh
One Electron Energy	-8787.50570713	Eh
Two Electron Energy	3820.71088829	Eh
Potential Energy	-3522.65230494	Eh
Kinetic Energy	1758.12414647	Eh
Virial Ratio	2.00364253
Dispersion correction	-0.034725838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.90933	6.65804	-4.25128
y	13.69669	-9.78932	3.90737
z	-3.14437	2.31210	-0.83227
μ [Debye]			14.82842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52815847	Eh
Final Single Point Energy	-1764.56288431
CPCM Dielectric	-0.05827893	Eh
Nuclear Repulsion	3202.26666037	Eh
Dispersion correction	-0.034725838	Eh

Report data

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