cinosulfuron_CONF156_gas

Title:	cinosulfuron_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426894
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF156_gas
S	-2.109832	-1.336421	-0.156314
O	-2.069820	1.527136	-0.911487
O	-2.508905	-2.560569	0.495433
O	-1.957194	-1.287677	-1.593701
O	0.371850	3.130424	-1.898917
O	-1.076873	-0.738196	2.620055
O	3.100390	-1.461082	-2.042372
O	5.544557	-0.346463	1.558030
N	-0.594119	-0.875186	0.398895
N	1.081158	-0.552797	1.984421
N	3.340083	-0.453478	1.782582
N	2.023897	-0.985101	-0.097581
N	4.363476	-0.905755	-0.298732
C	-3.179775	-0.051637	0.415038
C	-3.078911	1.256016	-0.077938
C	-4.166878	-0.395828	1.324837
C	-4.017502	2.195280	0.342409
C	-2.040183	2.777599	-1.574072
C	-5.089495	0.547828	1.741162
C	-5.010513	1.835621	1.240323
C	-0.847873	2.833094	-2.509149
C	-0.279560	-0.742837	1.721019
C	2.182623	-0.668719	1.188180
C	0.970617	2.077680	-1.193677
C	3.150564	-1.108475	-0.781290
C	4.390462	-0.575803	0.981378
C	1.840293	-1.785924	-2.617612
C	6.726186	-0.461072	0.776212
H	-4.208703	-1.406085	1.704877
H	-3.981451	3.213656	-0.016794
H	0.167495	-0.920103	-0.280398
H	-1.977084	3.603980	-0.856680
H	-2.957865	2.907230	-2.160696
H	-5.858842	0.276998	2.449912
H	-5.727370	2.583249	1.553312
H	-0.801428	1.898475	-3.087193
H	-1.035547	3.642392	-3.219242
H	1.284848	-0.366286	2.955968
H	0.502718	1.885916	-0.223136
H	0.949424	1.141568	-1.763737
H	2.012721	2.348209	-1.023709
H	2.056934	-2.103703	-3.633219
H	1.169518	-0.926594	-2.648436
H	1.347179	-2.597276	-2.081692
H	6.848851	-1.468112	0.378396
H	7.544741	-0.231720	1.452590
H	6.728058	0.243426	-0.055210

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	C14	1.766887
S1	N9	1.678803
S1	O4	1.446290
S1	O3	1.443112
O2	C18	1.415470
O2	C15	1.336628
O5	C24	1.401483
O5	C21	1.395891
O6	C22	1.201664
O7	C27	1.422768
O7	C25	1.310411
O8	C28	1.421486
O8	C26	1.310366
N9	C22	1.365458
N9	H31	1.021525
N10	C22	1.398946
N10	C23	1.364061
N10	H38	1.010039
N11	C26	1.326721
N11	C23	1.318846
N12	C23	1.333594
N12	C25	1.323653
N13	C26	1.322225
N13	C25	1.321027
C14	C15	1.401126
C14	C16	1.385848
C15	C17	1.392789
C16	C19	1.383848
C16	H29	1.080185
C17	C20	1.386245
C17	H30	1.080470
C18	C21	1.516262
C18	H33	1.096846
C18	H32	1.096147
C19	C20	1.384012
C19	H34	1.080542
C20	H35	1.082032
C21	H36	1.099911
C21	H37	1.092894
C24	H40	1.096231
C24	H39	1.094373
C24	H41	1.089980
C27	H43	1.090567
C27	H44	1.090259
C27	H42	1.085990
C28	H47	1.089763
C28	H45	1.089694
C28	H46	1.086334

Total SCF energy

	Value	Units
Total Energy	-1781.71783331	Eh
Nuclear Repulsion	3069.00757132	Eh
Electronic Energy	-4850.72540463	Eh
One Electron Energy	-8543.83106736	Eh
Two Electron Energy	3693.10566272	Eh
Potential Energy	-3557.07317516	Eh
Kinetic Energy	1775.35534184	Eh
Virial Ratio	2.00358378
Dispersion correction	-0.027202142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.92933	-3.30933	0.62000
y	13.59535	-12.26348	1.33187
z	-10.79318	10.14445	-0.64874
μ [Debye]			4.08205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71783331	Eh
Final Single Point Energy	-1781.74503546
Nuclear Repulsion	3069.00757132	Eh
Dispersion correction	-0.027202142	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License