sulfosulfuron_CONF262_water

Title:	sulfosulfuron_CONF262_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425688
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_CONF262_water
S	-0.938129	1.087158	2.256322
S	-1.170659	-1.730879	-0.040118
O	0.343293	0.596167	1.756507
O	-1.073184	2.513084	2.534757
O	-1.785399	-2.655441	-0.967910
O	-0.794544	-2.194255	1.279384
O	-0.760956	-0.158703	-2.464080
O	4.112130	-1.320214	1.306285
O	5.797678	1.549965	-1.928726
N	-3.361325	-0.104009	-0.610819
N	-3.196833	1.529676	0.908908
N	0.234223	-1.148738	-0.684880
N	1.441187	0.212510	-2.125091
N	2.764359	-0.574178	-0.384487
N	3.613553	0.881807	-2.034911
C	-2.219520	-0.345782	0.128179
C	-2.174474	0.694011	1.040140
C	-3.921190	1.046250	-0.093471
C	-1.414684	0.167355	3.708367
C	-3.921850	-0.746451	-1.681110
C	-5.104082	1.560904	-0.643817
C	-0.394723	0.374276	4.814431
C	-5.064108	-0.250803	-2.218245
C	-5.672544	0.912797	-1.698296
C	0.238542	-0.356951	-1.800737
C	2.658959	0.163850	-1.474908
C	3.951932	-0.595417	0.212794
C	4.792738	0.851819	-1.428282
C	5.034537	0.116172	-0.274208
C	2.998256	-2.044963	1.828205
C	5.582750	2.330933	-3.102726
H	-2.405415	0.524333	3.992022
H	-1.492490	-0.879292	3.417113
H	-3.435780	-1.628658	-2.056082
H	-5.525337	2.459368	-0.216629
H	-0.731753	-0.169039	5.695370
H	-0.297188	1.422836	5.090070
H	0.584783	-0.013382	4.540753
H	-5.499237	-0.768056	-3.060364
H	-6.583041	1.287800	-2.143555
H	1.416596	0.789320	-2.956919
H	5.999727	0.101641	0.210329
H	2.600850	-2.755427	1.103333
H	2.206116	-1.373924	2.159033
H	3.380621	-2.590321	2.686639
H	5.296960	1.711567	-3.952323
H	6.535463	2.808562	-3.313773
H	4.825871	3.098204	-2.942919
H	1.096642	-1.190941	-0.118219

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	1.783698
S1	C17	1.778261
S1	O3	1.460455
S1	O4	1.459120
S2	C16	1.745545
S2	N12	1.651757
S2	O6	1.448194
S2	O5	1.446899
O7	C25	1.215863
O8	C30	1.427717
O8	C27	1.321634
O9	C31	1.426317
O9	C28	1.322027
N10	C16	1.381409
N10	C18	1.379925
N10	C20	1.368372
N11	C18	1.327839
N11	C17	1.326942
N12	C25	1.368241
N12	H49	1.032789
N13	C26	1.381331
N13	C25	1.369615
N13	H41	1.012547
N14	C27	1.329483
N14	C26	1.320913
N15	C28	1.326414
N15	C26	1.319210
C16	C17	1.383789
C18	C21	1.402492
C19	C22	1.518721
C19	H32	1.090615
C19	H33	1.089198
C20	C23	1.356073
C20	H34	1.074782
C21	C24	1.362027
C21	H35	1.080362
C22	H37	1.088562
C22	H36	1.088501
C22	H38	1.088398
C23	C24	1.412270
C23	H39	1.079839
C24	H40	1.080688
C27	C29	1.384039
C28	C29	1.389795
C29	H42	1.080083
C30	H43	1.090014
C30	H44	1.089599
C30	H45	1.086521
C31	H48	1.089545
C31	H46	1.089544
C31	H47	1.086431

Solvation input


CPCM Dielectric	-0.05815716Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2272.21806675	Eh
Nuclear Repulsion	3806.62350963	Eh
Electronic Energy	-6078.84157638	Eh
One Electron Energy	-10692.19462315	Eh
Two Electron Energy	4613.35304676	Eh
Potential Energy	-4536.75935241	Eh
Kinetic Energy	2264.54128566	Eh
Virial Ratio	2.00338999
Dispersion correction	-0.029821233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.66543	-8.29129	-0.62586
y	2.17973	-2.61753	-0.43780
z	7.48271	-8.30795	-0.82524
μ [Debye]			2.85814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21806675	Eh
Final Single Point Energy	-2272.24788798
CPCM Dielectric	-0.05815716	Eh
Nuclear Repulsion	3806.62350963	Eh
Dispersion correction	-0.029821233	Eh

Report data

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