tribenuron_CONF28_gas

Title:	tribenuron_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426001
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_CONF28_gas
S	1.632368	-0.740386	-1.611130
O	1.954493	-1.957456	-2.309555
O	1.647783	0.541435	-2.285028
O	2.862121	2.802851	-0.333095
O	0.398482	-2.789362	0.119799
O	0.892067	1.923712	0.263106
O	-5.421231	0.410118	1.663256
N	0.089571	-0.837107	-0.977854
N	-1.608415	-1.743931	0.379498
N	-2.088005	0.402616	-0.423412
N	-3.539264	-0.697017	1.045083
N	-4.033155	1.489408	0.301033
C	2.684717	-0.616609	-0.182886
C	2.873609	0.612374	0.445142
C	3.384139	-1.742917	0.218304
C	3.793037	0.695071	1.481599
C	-0.304195	-1.849535	-0.152998
C	4.279353	-1.648929	1.271964
C	4.485144	-0.431734	1.899084
C	2.076893	1.831226	0.098037
C	-2.426430	-0.640966	0.320944
C	-2.067212	-2.872445	1.185281
C	-2.909989	1.449286	-0.386471
C	-4.296071	0.382107	0.986813
C	-2.502729	2.642114	-1.180031
C	2.224306	4.012029	-0.727136
C	-5.774840	-0.727575	2.434549
H	-0.520445	-0.008682	-1.054942
H	3.231660	-2.682519	-0.291932
H	3.966343	1.644299	1.970971
H	4.821401	-2.527363	1.593903
H	5.192627	-0.352709	2.713551
H	-2.054319	-2.629226	2.246807
H	-3.081984	-3.139396	0.905214
H	-1.411102	-3.715354	1.010046
H	-1.518535	2.977767	-0.851928
H	-2.412448	2.378750	-2.234365
H	-3.223873	3.446326	-1.070193
H	1.704532	4.484340	0.106677
H	3.016964	4.665679	-1.079105
H	1.514840	3.833628	-1.534975
H	-6.714448	-0.472779	2.916903
H	-5.023614	-0.952016	3.192034
H	-5.913230	-1.610628	1.810050

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	1.778381
S1	N8	1.670514
S1	O3	1.448255
S1	O2	1.439730
O4	C26	1.422740
O4	C20	1.321557
O5	C17	1.204761
O6	C20	1.199839
O7	C27	1.419252
O7	C24	1.313143
N8	C17	1.363983
N8	H28	1.031673
N9	C22	1.460591
N9	C17	1.412690
N9	C21	1.374449
N10	C23	1.331368
N10	C21	1.325768
N11	C21	1.328879
N11	C24	1.319341
N12	C24	1.328734
N12	C23	1.317488
C13	C14	1.393018
C13	C15	1.385177
C14	C20	1.496943
C14	C16	1.387959
C15	C18	1.385800
C15	H29	1.080020
C16	C19	1.386721
C16	H30	1.081921
C18	C19	1.384627
C18	H31	1.081253
C19	H32	1.081727
C22	H33	1.089109
C22	H34	1.086031
C22	H35	1.082443
C23	C25	1.489442
C25	H37	1.090473
C25	H36	1.090391
C25	H38	1.085758
C26	H39	1.090177
C26	H41	1.089850
C26	H40	1.086024
C27	H44	1.090382
C27	H43	1.090182
C27	H42	1.086485

Total SCF energy

	Value	Units
Total Energy	-1705.31235267	Eh
Nuclear Repulsion	2860.58284159	Eh
Electronic Energy	-4565.89519425	Eh
One Electron Energy	-8023.69704145	Eh
Two Electron Energy	3457.80184720	Eh
Potential Energy	-3404.57650715	Eh
Kinetic Energy	1699.26415448	Eh
Virial Ratio	2.00355930
Dispersion correction	-0.023947746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.60944	7.25806	-0.35138
y	5.43235	-4.85702	0.57532
z	9.31517	-7.49956	1.81561
μ [Debye]			4.92276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31235267	Eh
Final Single Point Energy	-1705.33630042
Nuclear Repulsion	2860.58284159	Eh
Dispersion correction	-0.023947746	Eh

Report data

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