sulfosulfuron_CONF226_gas

Title:	sulfosulfuron_CONF226_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425812
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF226_gas
S	-0.396269	-1.369247	1.472302
S	-1.435043	1.864225	0.248282
O	0.507040	-1.722715	0.386548
O	0.001840	-0.355451	2.434857
O	-1.180360	2.303507	1.594624
O	-2.086694	2.740343	-0.695781
O	-0.813667	0.471745	-2.246605
O	3.820796	1.494372	1.858923
O	5.787135	-0.886058	-1.611901
N	-3.528509	0.119740	-0.367239
N	-2.846213	-1.836630	0.469013
N	0.030921	1.365477	-0.335967
N	1.407862	0.305344	-1.880174
N	2.599147	0.929800	0.015453
N	3.591240	-0.290960	-1.743163
C	-2.319494	0.344567	0.250055
C	-1.946396	-0.890554	0.735964
C	-3.810559	-1.223781	-0.196767
C	-0.828788	-2.867164	2.358837
C	-4.369343	0.944583	-1.060846
C	-5.003001	-1.753205	-0.719915
C	0.424812	-3.427959	3.010561
C	-5.516486	0.433437	-1.570954
C	-5.846719	-0.930621	-1.400859
C	0.132866	0.699335	-1.535844
C	2.577094	0.318148	-1.156402
C	3.749657	0.911664	0.679081
C	4.734411	-0.291532	-1.076162
C	4.887166	0.304159	0.169879
C	2.648872	2.090924	2.403898
C	5.637725	-1.510734	-2.876271
H	-1.587816	-2.598534	3.093190
H	-1.269423	-3.557690	1.642226
H	-4.067159	1.970451	-1.176369
H	-5.203466	-2.803578	-0.570334
H	0.167569	-4.335364	3.554590
H	0.858587	-2.724094	3.718191
H	1.177651	-3.684498	2.267915
H	-6.172357	1.092688	-2.119271
H	-6.766533	-1.315302	-1.818354
H	1.454280	-0.217714	-2.741343
H	5.823144	0.293141	0.706123
H	2.285990	2.909702	1.780612
H	2.947804	2.489614	3.369263
H	1.850439	1.363456	2.545659
H	4.897632	-2.311045	-2.847135
H	6.613407	-1.926944	-3.114523
H	5.347995	-0.798111	-3.649379
H	0.867561	1.435962	0.258798

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	C19	1.793536
S1	C17	1.781638
S1	O3	1.455942
S1	O4	1.453542
S2	C16	1.758300
S2	N12	1.655037
S2	O6	1.443429
S2	O5	1.438912
O7	C25	1.205364
O8	C30	1.423474
O8	C27	1.317815
O9	C31	1.418159
O9	C28	1.322386
N10	C18	1.383352
N10	C16	1.375978
N10	C20	1.366916
N11	C17	1.332664
N11	C18	1.322426
N12	C25	1.376170
N12	H49	1.028922
N13	C25	1.378190
N13	C26	1.375178
N13	H41	1.008641
N14	C27	1.328309
N14	C26	1.322062
N15	C28	1.323530
N15	C26	1.320528
C16	C17	1.378707
C18	C21	1.405664
C19	C22	1.520115
C19	H32	1.089752
C19	H33	1.088355
C20	C23	1.355514
C20	H34	1.075670
C21	C24	1.360952
C21	H35	1.079743
C22	H36	1.088818
C22	H37	1.088268
C22	H38	1.088164
C23	C24	1.413733
C23	H39	1.079551
C24	H40	1.080897
C27	C29	1.386462
C28	C29	1.389532
C29	H42	1.078765
C30	H43	1.091131
C30	H45	1.089404
C30	H44	1.086390
C31	H48	1.090629
C31	H46	1.090451
C31	H47	1.087175

Total SCF energy

	Value	Units
Total Energy	-2272.18190835	Eh
Nuclear Repulsion	3868.15127752	Eh
Electronic Energy	-6140.33318586	Eh
One Electron Energy	-10814.24136001	Eh
Two Electron Energy	4673.90817415	Eh
Potential Energy	-4536.83282926	Eh
Kinetic Energy	2264.65092092	Eh
Virial Ratio	2.00332545
Dispersion correction	-0.030976731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.56983	-9.17375	-0.60392
y	-13.46363	11.94651	-1.51712
z	4.19213	-4.51742	-0.32529
μ [Debye]			4.23205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18190835	Eh
Final Single Point Energy	-2272.21288508
Nuclear Repulsion	3868.15127752	Eh
Dispersion correction	-0.030976731	Eh

Report data

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