tribenuron_CONF5_gas

Title:	tribenuron_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425986
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_CONF5_gas
S	1.611185	-0.290134	-1.552320
O	2.024041	-1.231228	-2.561364
O	1.568513	1.131166	-1.829350
O	2.524199	2.694751	1.192300
O	0.462505	-2.796120	-0.502791
O	0.642106	1.509955	0.972704
O	-3.058011	2.358186	-0.770173
N	0.061023	-0.644658	-1.051616
N	-1.625082	-1.976999	-0.091142
N	-3.668358	-1.268451	0.673339
N	-2.287568	0.242215	-0.463100
N	-4.381963	0.949643	0.333809
C	2.635984	-0.559143	-0.119277
C	2.747291	0.396980	0.890934
C	3.426301	-1.696713	-0.113251
C	3.681630	0.193467	1.898251
C	-0.299296	-1.864140	-0.555920
C	4.332950	-1.898014	0.915756
C	4.464267	-0.951144	1.915966
C	1.840325	1.579263	0.994152
C	-2.546681	-0.963028	0.039447
C	-2.027619	-3.293853	0.399833
C	-4.546980	-0.277823	0.795326
C	-3.232189	1.151089	-0.291264
C	-5.829006	-0.587756	1.491298
C	1.767687	3.890678	1.345961
C	-1.846806	2.657649	-1.454620
H	-0.604589	0.131565	-0.970287
H	3.336412	-2.418164	-0.911716
H	3.793221	0.929498	2.682663
H	4.941526	-2.791687	0.924001
H	5.180276	-1.097088	2.713385
H	-2.132002	-3.291640	1.483002
H	-2.982002	-3.575902	-0.035064
H	-1.272892	-4.015710	0.115437
H	-5.676035	-1.325863	2.275170
H	-6.273177	0.314650	1.902640
H	-6.536467	-1.012285	0.776044
H	1.186971	4.106256	0.449039
H	1.091759	3.833308	2.199044
H	2.493071	4.682759	1.506248
H	-1.944410	3.689707	-1.779524
H	-1.706750	2.020384	-2.328458
H	-0.981375	2.561519	-0.799533

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	1.782187
S1	N8	1.667151
S1	O3	1.448675
S1	O2	1.440235
O4	C26	1.423434
O4	C20	1.323352
O5	C17	1.204886
O6	C20	1.200413
O7	C27	1.423082
O7	C24	1.310258
N8	C17	1.364801
N8	H28	1.025756
N9	C22	1.461916
N9	C17	1.409420
N9	C21	1.376421
N10	C23	1.329737
N10	C21	1.324108
N11	C21	1.331279
N11	C24	1.322077
N12	C24	1.324114
N12	C23	1.321704
C13	C14	1.395380
C13	C15	1.385172
C14	C20	1.493665
C14	C16	1.388918
C15	C18	1.386142
C15	H29	1.079869
C16	C19	1.386712
C16	H30	1.081433
C18	C19	1.383556
C18	H31	1.081242
C19	H32	1.081594
C22	H33	1.088189
C22	H34	1.086064
C22	H35	1.082392
C23	C25	1.491317
C25	H38	1.091931
C25	H36	1.087501
C25	H37	1.086659
C26	H39	1.090034
C26	H40	1.089918
C26	H41	1.085940
C27	H43	1.090557
C27	H44	1.089656
C27	H42	1.086385

Total SCF energy

	Value	Units
Total Energy	-1705.31241942	Eh
Nuclear Repulsion	2889.32667786	Eh
Electronic Energy	-4594.63909728	Eh
One Electron Energy	-8080.97214630	Eh
Two Electron Energy	3486.33304902	Eh
Potential Energy	-3404.57065305	Eh
Kinetic Energy	1699.25823363	Eh
Virial Ratio	2.00356284
Dispersion correction	-0.024620627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.56684	7.64956	0.08271
y	3.12104	-2.65279	0.46825
z	9.80154	-8.08042	1.72112
μ [Debye]			4.53863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31241942	Eh
Final Single Point Energy	-1705.33704005
Nuclear Repulsion	2889.32667786	Eh
Dispersion correction	-0.024620627	Eh

Report data

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