tribenuron_CONF27_gas

Title:	tribenuron_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426002
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_CONF27_gas
S	1.687876	-0.682726	-1.657653
O	2.046771	-1.865130	-2.397840
O	1.726579	0.627516	-2.271269
O	2.763471	2.848853	0.109490
O	0.402965	-2.814041	-0.064236
O	0.805875	1.789165	0.320683
O	-5.387500	0.386000	1.551642
N	0.121382	-0.823356	-1.100260
N	-1.608735	-1.777677	0.181017
N	-2.077752	0.388050	-0.571191
N	-3.522839	-0.726100	0.891982
N	-4.004015	1.478903	0.195477
C	2.685132	-0.626103	-0.182172
C	2.836694	0.560254	0.536295
C	3.402745	-1.761775	0.154014
C	3.740418	0.586726	1.590128
C	-0.292513	-1.865054	-0.323944
C	4.278861	-1.725573	1.227760
C	4.451126	-0.551753	1.939923
C	2.005375	1.778432	0.286242
C	-2.417453	-0.666379	0.156741
C	-2.072478	-2.929529	0.950217
C	-2.887644	1.442193	-0.503207
C	-4.270064	0.360808	0.862150
C	-2.473298	2.649350	-1.270956
C	2.086894	4.077746	-0.128256
C	-5.739972	-0.762609	2.307401
H	-0.491403	0.003500	-1.166944
H	3.280525	-2.665798	-0.424081
H	3.884822	1.500821	2.150065
H	4.833296	-2.614134	1.496606
H	5.144141	-0.514977	2.769708
H	-1.985992	-2.750832	2.021379
H	-3.112740	-3.131655	0.716369
H	-1.470092	-3.790389	0.689182
H	-2.356166	2.403754	-2.326687
H	-3.201425	3.447459	-1.162901
H	-1.499214	2.986496	-0.914783
H	1.447272	4.354560	0.710092
H	2.864456	4.825250	-0.256003
H	1.482935	4.023271	-1.033882
H	-5.884376	-1.635670	1.670548
H	-6.675856	-0.512495	2.799188
H	-4.984575	-1.000183	3.056670

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	1.781788
S1	N8	1.668642
S1	O3	1.447327
S1	O2	1.440403
O4	C26	1.422834
O4	C20	1.323538
O5	C17	1.204871
O6	C20	1.200042
O7	C27	1.419405
O7	C24	1.313277
N8	C17	1.363492
N8	H28	1.031331
N9	C22	1.460647
N9	C17	1.412466
N9	C21	1.374626
N10	C23	1.331076
N10	C21	1.325557
N11	C21	1.328918
N11	C24	1.319320
N12	C24	1.328673
N12	C23	1.317494
C13	C14	1.395209
C13	C15	1.384825
C14	C20	1.495853
C14	C16	1.388518
C15	C18	1.386297
C15	H29	1.079995
C16	C19	1.386938
C16	H30	1.081643
C18	C19	1.383729
C18	H31	1.081303
C19	H32	1.081742
C22	H33	1.089404
C22	H34	1.085212
C22	H35	1.082630
C23	C25	1.489412
C25	H38	1.090581
C25	H36	1.090232
C25	H37	1.085736
C26	H39	1.090215
C26	H41	1.089905
C26	H40	1.086133
C27	H42	1.090261
C27	H44	1.090170
C27	H43	1.086412

Total SCF energy

	Value	Units
Total Energy	-1705.31231890	Eh
Nuclear Repulsion	2863.40179363	Eh
Electronic Energy	-4568.71411253	Eh
One Electron Energy	-8029.37181304	Eh
Two Electron Energy	3460.65770051	Eh
Potential Energy	-3404.57296099	Eh
Kinetic Energy	1699.26064209	Eh
Virial Ratio	2.00356136
Dispersion correction	-0.023941185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.92535	7.52927	-0.39608
y	5.25908	-4.69942	0.55966
z	10.15731	-8.18102	1.97629
μ [Debye]			5.31705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.3123189	Eh
Final Single Point Energy	-1705.33626008
Nuclear Repulsion	2863.40179363	Eh
Dispersion correction	-0.023941185	Eh

Report data

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