tribenuron_CONF16_gas

Title:	tribenuron_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426012
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_CONF16_gas
S	1.630191	-0.286561	-1.602074
O	2.088265	-1.219246	-2.599843
O	1.576174	1.134524	-1.878359
O	2.363640	2.669433	1.274144
O	0.507851	-2.785579	-0.513939
O	0.528214	1.453063	0.897897
O	-3.066641	2.326522	-0.869618
N	0.069965	-0.664555	-1.148719
N	-1.575511	-1.970080	-0.083357
N	-3.572709	-1.230932	0.771413
N	-2.275020	0.223854	-0.524937
N	-4.318274	0.965709	0.369296
C	2.612567	-0.547499	-0.136527
C	2.662085	0.391394	0.894887
C	3.431006	-1.664799	-0.121139
C	3.562831	0.189801	1.933106
C	-0.265058	-1.864346	-0.589639
C	4.302870	-1.864836	0.937478
C	4.372424	-0.935417	1.959701
C	1.721352	1.547101	0.991637
C	-2.493783	-0.953575	0.055847
C	-1.938978	-3.267286	0.484066
C	-4.449318	-0.238879	0.896818
C	-3.207978	1.140261	-0.331240
C	-5.659491	-0.502648	1.727814
C	1.568060	3.838270	1.438291
C	-1.898227	2.600809	-1.633549
H	-0.604599	0.105248	-1.084346
H	3.388262	-2.373682	-0.934525
H	3.625535	0.911451	2.735893
H	4.932018	-2.744072	0.952408
H	5.059754	-1.080564	2.782063
H	-1.910332	-3.241941	1.572120
H	-2.943904	-3.535890	0.174114
H	-1.238526	-4.011983	0.127958
H	-5.418762	-0.333993	2.779465
H	-6.468305	0.171244	1.458617
H	-5.979756	-1.537298	1.630236
H	1.037123	4.084667	0.518301
H	0.842859	3.723217	2.244485
H	2.261685	4.638315	1.681374
H	-2.014934	3.621414	-1.987063
H	-1.809577	1.933927	-2.492094
H	-0.994740	2.526516	-1.028492

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	1.783530
S1	N8	1.668147
S1	O3	1.448701
S1	O2	1.440582
O4	C26	1.423401
O4	C20	1.323621
O5	C17	1.204902
O6	C20	1.200503
O7	C27	1.422679
O7	C24	1.310360
N8	C17	1.365397
N8	H28	1.025562
N9	C22	1.461787
N9	C17	1.408825
N9	C21	1.376911
N10	C23	1.329789
N10	C21	1.324025
N11	C21	1.330979
N11	C24	1.322018
N12	C24	1.324378
N12	C23	1.321546
C13	C14	1.395631
C13	C15	1.385077
C14	C20	1.493318
C14	C16	1.389202
C15	C18	1.385941
C15	H29	1.079787
C16	C19	1.386457
C16	H30	1.081285
C18	C19	1.383328
C18	H31	1.081252
C19	H32	1.081559
C22	H33	1.088726
C22	H34	1.085401
C22	H35	1.082599
C23	C25	1.491525
C25	H36	1.091955
C25	H38	1.087470
C25	H37	1.086636
C26	H40	1.090460
C26	H39	1.090407
C26	H41	1.086406
C27	H43	1.090729
C27	H44	1.089909
C27	H42	1.086383

Total SCF energy

	Value	Units
Total Energy	-1705.31201557	Eh
Nuclear Repulsion	2899.16322497	Eh
Electronic Energy	-4604.47524054	Eh
One Electron Energy	-8100.65508913	Eh
Two Electron Energy	3496.17984859	Eh
Potential Energy	-3404.56636732	Eh
Kinetic Energy	1699.25435176	Eh
Virial Ratio	2.00356490
Dispersion correction	-0.024823032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.63035	7.67494	0.04458
y	3.21875	-2.73341	0.48533
z	10.65887	-8.82744	1.83142
μ [Debye]			4.81713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31201557	Eh
Final Single Point Energy	-1705.3368386
Nuclear Repulsion	2899.16322497	Eh
Dispersion correction	-0.024823032	Eh

Report data

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