bensulfuron_CONF498_gas

Title:	bensulfuron_CONF498_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427492
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_CONF498_gas
S	0.467294	-2.691112	-1.081438
O	-0.791829	-3.129920	-1.647489
O	1.391008	-3.618490	-0.480725
O	0.654621	2.154872	-0.775167
O	0.061930	0.868157	-2.490697
O	1.885762	-1.386876	1.369035
O	-3.890391	0.429258	-0.359765
O	-2.848688	3.034369	3.342037
N	0.026361	-1.515431	0.025083
N	0.120220	-0.072561	1.840707
N	-1.898878	0.156033	0.716914
N	-1.355656	1.485162	2.588903
C	1.332742	-1.745650	-2.356732
C	2.385204	-0.862214	-1.766762
C	2.152453	0.466623	-1.377632
C	3.626932	-1.428773	-1.507975
C	3.174485	1.182309	-0.755585
C	4.637431	-0.705373	-0.901144
C	4.410515	0.606656	-0.524632
C	0.851491	1.150049	-1.625459
C	0.773568	-1.044744	1.079492
C	-1.097055	0.540692	1.698410
C	-3.072024	0.771227	0.615729
C	-2.531407	2.083599	2.480762
C	-3.460809	1.770091	1.493988
C	-0.488006	2.973114	-0.990298
C	-3.457166	-0.539541	-1.309695
C	-1.915914	3.365082	4.358663
H	0.576821	-1.210427	-2.921726
H	1.774493	-2.509730	-2.999688
H	3.797350	-2.463376	-1.774452
H	-0.917521	-1.127204	-0.081495
H	3.006867	2.205468	-0.452464
H	5.594989	-1.171431	-0.712439
H	5.191048	1.182249	-0.045935
H	0.680965	0.278873	2.602024
H	-4.414510	2.268978	1.417536
H	-0.407330	3.527610	-1.926442
H	-1.408643	2.392315	-1.009495
H	-0.516765	3.669345	-0.156408
H	-3.266864	-1.509666	-0.849457
H	-4.274188	-0.637154	-2.018859
H	-2.560441	-0.211740	-1.837784
H	-0.974101	3.724881	3.943319
H	-2.383011	4.156914	4.938096
H	-1.705905	2.514692	5.007758

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	1.808113
S1	N9	1.673630
S1	O2	1.448571
S1	O3	1.440185
O4	C26	1.421759
O4	C20	1.330948
O5	C20	1.204785
O6	C21	1.199110
O7	C27	1.424297
O7	C23	1.318429
O8	C28	1.418791
O8	C24	1.321524
N9	C21	1.375370
N9	H32	1.026154
N10	C21	1.396944
N10	C22	1.370433
N10	H36	1.008734
N11	C23	1.328523
N11	C22	1.324469
N12	C24	1.323711
N12	C22	1.323584
C13	C14	1.495393
C13	H30	1.091950
C13	H29	1.084942
C14	C15	1.404067
C14	C16	1.389190
C15	C20	1.490299
C15	C17	1.394166
C16	C18	1.382989
C16	H31	1.081876
C17	C19	1.382927
C17	H33	1.080200
C18	C19	1.383717
C18	H34	1.081544
C19	H35	1.081522
C23	C25	1.385721
C24	C25	1.391330
C25	H37	1.079017
C26	H38	1.091027
C26	H39	1.088700
C26	H40	1.086709
C27	H43	1.091076
C27	H41	1.090494
C27	H42	1.086263
C28	H44	1.090403
C28	H46	1.090225
C28	H45	1.086701

Total SCF energy

	Value	Units
Total Energy	-1764.50219721	Eh
Nuclear Repulsion	3132.97557599	Eh
Electronic Energy	-4897.47777320	Eh
One Electron Energy	-8648.72428175	Eh
Two Electron Energy	3751.24650855	Eh
Potential Energy	-3522.69701644	Eh
Kinetic Energy	1758.19481923	Eh
Virial Ratio	2.00358742
Dispersion correction	-0.031357856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17711	2.07912	-0.09799
y	13.93784	-11.43143	2.50641
z	0.86807	-0.40157	0.46650
μ [Debye]			6.48497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50219721	Eh
Final Single Point Energy	-1764.53355507
Nuclear Repulsion	3132.97557599	Eh
Dispersion correction	-0.031357856	Eh

Report data

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