tribenuron_CONF20_gas

Title:	tribenuron_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426007
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_CONF20_gas
S	1.539642	-0.248770	-1.507039
O	1.855363	-1.192726	-2.547959
O	1.507013	1.174540	-1.776223
O	2.765535	2.734761	1.015821
O	0.424715	-2.742132	-0.396176
O	0.817121	1.638498	1.078147
O	-3.147631	2.342597	-0.685043
N	0.023331	-0.575115	-0.894841
N	-1.644300	-1.946891	0.069529
N	-3.819594	-1.344506	0.554071
N	-2.350328	0.245912	-0.325553
N	-4.567700	0.853804	0.165279
C	2.648346	-0.544667	-0.145083
C	2.849016	0.415698	0.845596
C	3.386735	-1.716884	-0.162952
C	3.816376	0.180089	1.814046
C	-0.332168	-1.804922	-0.418935
C	4.328360	-1.948433	0.827386
C	4.544385	-0.999979	1.811995
C	2.012119	1.648280	0.966471
C	-2.630456	-0.985653	0.098483
C	-1.934832	-3.289004	0.575533
C	-4.746653	-0.391402	0.568239
C	-3.344985	1.114497	-0.274082
C	-6.090319	-0.772328	1.090866
C	2.087336	3.978409	1.148343
C	-1.859647	2.707213	-1.168860
H	-0.631680	0.203413	-0.777404
H	3.227062	-2.442551	-0.946367
H	3.996782	0.918990	2.582978
H	4.896304	-2.868506	0.820087
H	5.285817	-1.172744	2.580343
H	-1.250880	-3.542936	1.381585
H	-2.951217	-3.308913	0.944309
H	-1.824152	-4.026083	-0.216408
H	-6.021300	-0.997090	2.156191
H	-6.805779	0.031513	0.945370
H	-6.445611	-1.676854	0.598771
H	1.507286	4.025202	2.069804
H	2.861975	4.739237	1.165456
H	1.423755	4.155177	0.302176
H	-1.944808	3.749810	-1.461622
H	-1.569932	2.116905	-2.039022
H	-1.095575	2.606859	-0.398115

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	1.780928
S1	N8	1.667479
S1	O3	1.448909
S1	O2	1.440225
O4	C26	1.422736
O4	C20	1.323069
O5	C17	1.204887
O6	C20	1.200245
O7	C27	1.423350
O7	C24	1.309987
N8	C17	1.365757
N8	H28	1.024176
N9	C22	1.463460
N9	C17	1.407282
N9	C21	1.377433
N10	C23	1.329679
N10	C21	1.323021
N11	C21	1.332303
N11	C24	1.321526
N12	C24	1.325153
N12	C23	1.320961
C13	C14	1.394279
C13	C15	1.385507
C14	C20	1.494746
C14	C16	1.388954
C15	C18	1.386017
C15	H29	1.079735
C16	C19	1.386565
C16	H30	1.081562
C18	C19	1.384083
C18	H31	1.081271
C19	H32	1.081632
C22	H35	1.087523
C22	H33	1.087194
C22	H34	1.081402
C23	C25	1.491202
C25	H36	1.090962
C25	H38	1.089292
C25	H37	1.085915
C26	H39	1.089834
C26	H41	1.089764
C26	H40	1.085918
C27	H43	1.090679
C27	H44	1.089920
C27	H42	1.086264

Total SCF energy

	Value	Units
Total Energy	-1705.31191915	Eh
Nuclear Repulsion	2877.66674618	Eh
Electronic Energy	-4582.97866533	Eh
One Electron Energy	-8057.60907420	Eh
Two Electron Energy	3474.63040887	Eh
Potential Energy	-3404.56609066	Eh
Kinetic Energy	1699.25417151	Eh
Virial Ratio	2.00356494
Dispersion correction	-0.024516193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.66481	6.87810	0.21329
y	2.80610	-2.37271	0.43339
z	9.36570	-7.64683	1.71888
μ [Debye]			4.53827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31191915	Eh
Final Single Point Energy	-1705.33643534
Nuclear Repulsion	2877.66674618	Eh
Dispersion correction	-0.024516193	Eh

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