bensulfuron_CONF473_octanol

Title:	bensulfuron_CONF473_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427450
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_CONF473_octanol
S	1.270594	-2.683551	-0.524811
O	0.168384	-3.245472	-1.281892
O	2.203972	-3.554950	0.154602
O	2.672171	1.000134	-0.322756
O	0.801781	2.160427	0.008733
O	2.248631	-1.322655	2.028047
O	-3.218079	0.196871	-0.601883
O	-2.800593	3.075256	3.017646
N	0.525269	-1.670781	0.565929
N	0.340720	-0.148374	2.298405
N	-1.476778	-0.028620	0.856712
N	-1.237684	1.447625	2.677334
C	2.198113	-1.560944	-1.582179
C	1.278349	-0.614956	-2.295413
C	0.889825	0.649873	-1.822308
C	0.700247	-1.086455	-3.473047
C	-0.067421	1.381477	-2.527109
C	-0.226232	-0.339497	-4.180159
C	-0.619430	0.899660	-3.700080
C	1.428664	1.338469	-0.613418
C	1.126452	-1.077815	1.647841
C	-0.849266	0.439084	1.921817
C	-2.578599	0.608594	0.477145
C	-2.351594	2.060124	2.303081
C	-3.081480	1.691246	1.177873
C	3.310526	1.665241	0.769598
C	-2.732349	-0.948910	-1.296489
C	-2.065296	3.488802	4.165628
H	2.708876	-2.216754	-2.291020
H	2.958539	-1.098349	-0.959756
H	0.988831	-2.060138	-3.847164
H	-0.425806	-1.339192	0.334763
H	-0.372026	2.351061	-2.157530
H	-0.646560	-0.731721	-5.096718
H	-1.349731	1.491524	-4.235266
H	0.773272	0.259061	3.117350
H	-3.980988	2.208068	0.876621
H	4.272318	1.175858	0.892603
H	3.467098	2.719418	0.539720
H	2.741039	1.580221	1.693911
H	-2.782271	-1.844413	-0.675514
H	-3.390219	-1.076270	-2.152221
H	-1.713941	-0.806160	-1.656747
H	-2.001305	2.697011	4.912167
H	-1.059457	3.817648	3.903905
H	-2.618677	4.327156	4.580914

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	1.799601
S1	N9	1.664610
S1	O2	1.450446
S1	O3	1.446421
O4	C26	1.429371
O4	C20	1.321085
O5	C20	1.206511
O6	C21	1.209871
O7	C27	1.425211
O7	C23	1.320133
O8	C28	1.424621
O8	C24	1.320112
N9	C21	1.372430
N9	H32	1.033408
N10	C21	1.380025
N10	C22	1.379490
N10	H36	1.011818
N11	C23	1.328203
N11	C22	1.321729
N12	C24	1.325147
N12	C22	1.318647
C13	C14	1.499854
C13	H29	1.092438
C13	H30	1.086118
C14	C15	1.405195
C14	C16	1.394036
C15	C20	1.491954
C15	C17	1.395818
C16	C18	1.384311
C16	H31	1.082267
C17	C19	1.383012
C17	H33	1.081419
C18	C19	1.385854
C18	H34	1.081941
C19	H35	1.081696
C23	C25	1.384213
C24	C25	1.391006
C25	H37	1.080265
C26	H39	1.090251
C26	H40	1.088990
C26	H38	1.086126
C27	H41	1.090884
C27	H43	1.089641
C27	H42	1.086872
C28	H45	1.090115
C28	H44	1.090114
C28	H46	1.086982

Solvation input


CPCM Dielectric	-0.04194901Eh
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	-1764.52983207	Eh
Nuclear Repulsion	3173.74626887	Eh
Electronic Energy	-4938.27610094	Eh
One Electron Energy	-8730.95389543	Eh
Two Electron Energy	3792.67779449	Eh
Potential Energy	-3522.66553888	Eh
Kinetic Energy	1758.13570680	Eh
Virial Ratio	2.00363688
Dispersion correction	-0.032999395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37549	1.54650	-0.82899
y	10.95844	-8.42839	2.53005
z	-2.40877	1.38853	-1.02024
μ [Debye]			7.24715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52983207	Eh
Final Single Point Energy	-1764.56283147
CPCM Dielectric	-0.04194901	Eh
Nuclear Repulsion	3173.74626887	Eh
Dispersion correction	-0.032999395	Eh

Report data

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