tribenuron_CONF8_gas

Title:	tribenuron_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425984
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF8_gas
S	1.567230	0.070605	1.657756
O	1.502298	1.517485	1.625624
O	1.970492	-0.625339	2.852711
O	2.427924	2.407970	-1.683105
O	0.491757	-2.615693	1.083599
O	0.575937	1.253783	-1.204864
O	-3.101072	2.421009	0.230132
N	0.031575	-0.409985	1.219155
N	-1.583697	-1.932748	0.435700
N	-3.565214	-1.413912	-0.599576
N	-2.298365	0.299680	0.367783
N	-4.321868	0.813508	-0.711283
C	2.614554	-0.475273	0.321012
C	2.706583	0.240346	-0.873878
C	3.426092	-1.572147	0.557991
C	3.643691	-0.161106	-1.817537
C	-0.285040	-1.706643	0.934138
C	4.334987	-1.976454	-0.407341
C	4.446851	-1.268217	-1.590627
C	1.772333	1.347529	-1.238692
C	-2.502432	-0.979381	0.057861
C	-1.931436	-3.326290	0.163031
C	-4.439972	-0.478414	-0.960354
C	-3.228154	1.144856	-0.040043
C	-5.652220	-0.940121	-1.695990
C	1.638797	3.508824	-2.120611
C	-1.952646	2.857848	0.947867
H	-0.643486	0.321213	0.971107
H	3.348876	-2.106365	1.493217
H	3.738501	0.387197	-2.744894
H	4.959535	-2.840191	-0.225652
H	5.162437	-1.572734	-2.342528
H	-1.897612	-3.538277	-0.904374
H	-1.225108	-3.967652	0.674751
H	-2.935203	-3.532350	0.521211
H	-5.376526	-1.643528	-2.480037
H	-6.316597	-1.470422	-1.011485
H	-6.191715	-0.099249	-2.122057
H	0.983443	3.231000	-2.946330
H	1.032130	3.907330	-1.307429
H	2.342905	4.266683	-2.451637
H	-1.883126	2.384299	1.928055
H	-2.080742	3.928733	1.077961
H	-1.034797	2.666215	0.392461

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	1.783747
S1	N8	1.667805
S1	O2	1.448693
S1	O3	1.440443
O4	C26	1.423381
O4	C20	1.323570
O5	C17	1.205041
O6	C20	1.200540
O7	C27	1.422974
O7	C24	1.310615
N8	C17	1.364845
N8	H28	1.025615
N9	C22	1.461927
N9	C17	1.409281
N9	C21	1.376861
N10	C23	1.330608
N10	C21	1.323082
N11	C21	1.331800
N11	C24	1.321042
N12	C24	1.325355
N12	C23	1.321002
C13	C14	1.395830
C13	C15	1.384877
C14	C20	1.493910
C14	C16	1.389182
C15	C18	1.386153
C15	H29	1.079814
C16	C19	1.386452
C16	H30	1.081488
C18	C19	1.383575
C18	H31	1.081255
C19	H32	1.081734
C22	H33	1.088777
C22	H35	1.085496
C22	H34	1.082637
C23	C25	1.491268
C25	H37	1.091404
C25	H36	1.088815
C25	H38	1.086119
C26	H39	1.090177
C26	H40	1.090008
C26	H41	1.086138
C27	H42	1.090803
C27	H44	1.089792
C27	H43	1.086337

Total SCF energy

	Value	Units
Total Energy	-1705.31206519	Eh
Nuclear Repulsion	2897.10145145	Eh
Electronic Energy	-4602.41351663	Eh
One Electron Energy	-8096.51674580	Eh
Two Electron Energy	3494.10322916	Eh
Potential Energy	-3404.56085192	Eh
Kinetic Energy	1699.24878673	Eh
Virial Ratio	2.00356821
Dispersion correction	-0.024810962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.36270	7.45981	0.09712
y	0.76166	-0.68171	0.07995
z	-10.96255	9.13609	-1.82646
μ [Debye]			4.65349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31206519	Eh
Final Single Point Energy	-1705.33687615
Nuclear Repulsion	2897.10145145	Eh
Dispersion correction	-0.024810962	Eh

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