bensulfuron_CONF499_gas

Title:	bensulfuron_CONF499_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427491
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_CONF499_gas
S	0.470434	-2.687976	-1.126605
O	-0.781322	-3.101733	-1.726641
O	1.373730	-3.637065	-0.528791
O	0.613824	2.153868	-0.762993
O	0.097188	0.890322	-2.520010
O	1.856295	-1.453977	1.374774
O	-3.858110	0.486368	-0.423232
O	-2.834701	3.016639	3.335664
N	0.018661	-1.533317	-0.002113
N	0.105102	-0.117912	1.836100
N	-1.890182	0.162322	0.682259
N	-1.356233	1.453337	2.583372
C	1.370424	-1.722209	-2.362781
C	2.398475	-0.840075	-1.729031
C	2.144058	0.482558	-1.331611
C	3.633865	-1.402628	-1.434302
C	3.138662	1.195777	-0.664207
C	4.617877	-0.681157	-0.783020
C	4.369352	0.624121	-0.397106
C	0.849938	1.163336	-1.619926
C	0.754844	-1.089528	1.071558
C	-1.098582	0.518551	1.682514
C	-3.050323	0.799658	0.570880
C	-2.519200	2.074074	2.464675
C	-3.436536	1.792482	1.457112
C	-0.521368	2.972648	-1.012417
C	-3.433483	-0.488785	-1.370572
C	-1.916215	3.310276	4.376526
H	0.629558	-1.183768	-2.944381
H	1.836649	-2.475549	-3.001057
H	3.819713	-2.432908	-1.707164
H	-0.917537	-1.130382	-0.119145
H	2.953961	2.213979	-0.354301
H	5.571052	-1.144006	-0.566403
H	5.128545	1.197766	0.116942
H	0.658805	0.212419	2.611882
H	-4.380166	2.308884	1.372522
H	-0.610666	3.629039	-0.151361
H	-0.384699	3.570339	-1.914584
H	-1.432954	2.387938	-1.119147
H	-4.243381	-0.567159	-2.090206
H	-2.523582	-0.179252	-1.886932
H	-3.269755	-1.463850	-0.910561
H	-0.958012	3.655059	3.986825
H	-2.377671	4.103125	4.959083
H	-1.739086	2.445072	5.015848

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	1.808541
S1	N9	1.673863
S1	O2	1.448493
S1	O3	1.440172
O4	C26	1.421715
O4	C20	1.330879
O5	C20	1.204708
O6	C21	1.199149
O7	C27	1.424319
O7	C23	1.318685
O8	C28	1.418884
O8	C24	1.321587
N9	C21	1.375385
N9	H32	1.025924
N10	C21	1.396684
N10	C22	1.370230
N10	H36	1.008734
N11	C23	1.328356
N11	C22	1.324402
N12	C24	1.323592
N12	C22	1.323538
C13	C14	1.495556
C13	H30	1.091917
C13	H29	1.084924
C14	C15	1.404289
C14	C16	1.389071
C15	C20	1.490413
C15	C17	1.394040
C16	C18	1.383101
C16	H31	1.081883
C17	C19	1.383015
C17	H33	1.080228
C18	C19	1.383635
C18	H34	1.081524
C19	H35	1.081521
C23	C25	1.385737
C24	C25	1.391396
C25	H37	1.079011
C26	H39	1.090788
C26	H40	1.088240
C26	H38	1.086389
C27	H42	1.091035
C27	H43	1.090490
C27	H41	1.086255
C28	H44	1.090365
C28	H46	1.090268
C28	H45	1.086703

Total SCF energy

	Value	Units
Total Energy	-1764.50199251	Eh
Nuclear Repulsion	3136.67304150	Eh
Electronic Energy	-4901.17503401	Eh
One Electron Energy	-8656.10094037	Eh
Two Electron Energy	3754.92590636	Eh
Potential Energy	-3522.70016711	Eh
Kinetic Energy	1758.19817461	Eh
Virial Ratio	2.00358539
Dispersion correction	-0.031513729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19469	2.09957	-0.09511
y	13.97927	-11.46705	2.51222
z	1.11047	-0.58267	0.52780
μ [Debye]			6.52944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50199251	Eh
Final Single Point Energy	-1764.53350623
Nuclear Repulsion	3136.6730415	Eh
Dispersion correction	-0.031513729	Eh

Report data

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