tribenuron_CONF4_water

Title:	tribenuron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425933
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_CONF4_water
S	1.600369	-0.234419	-1.474588
O	1.954218	-1.142427	-2.544357
O	1.587494	1.197158	-1.725566
O	2.585846	2.683806	1.016565
O	0.478180	-2.720205	-0.491674
O	0.705201	1.493411	1.236362
O	-3.111876	2.367319	-0.724071
N	0.055401	-0.561701	-0.955772
N	-1.619602	-1.948315	-0.051864
N	-3.715572	-1.295526	0.625902
N	-2.307497	0.263128	-0.404176
N	-4.464488	0.906641	0.268628
C	2.663344	-0.559865	-0.092828
C	2.777439	0.364192	0.946505
C	3.455004	-1.697485	-0.130680
C	3.697941	0.121362	1.956135
C	-0.309329	-1.797003	-0.504205
C	4.355743	-1.934772	0.896063
C	4.475514	-1.028224	1.935907
C	1.896674	1.565435	1.065066
C	-2.571738	-0.954406	0.058591
C	-2.010732	-3.287397	0.395158
C	-4.628124	-0.330396	0.712817
C	-3.282149	1.145088	-0.279083
C	-5.906841	-0.667560	1.389431
C	1.856693	3.911275	1.142693
C	-1.862939	2.719745	-1.324892
H	-0.626775	0.209622	-0.897573
H	3.383843	-2.395132	-0.952412
H	3.801939	0.825234	2.771134
H	4.966868	-2.826193	0.873092
H	5.181356	-1.209004	2.734885
H	-2.173331	-3.307508	1.469818
H	-2.919752	-3.598628	-0.110327
H	-1.226147	-3.990529	0.149934
H	-6.206017	-1.691708	1.177498
H	-5.769666	-0.586904	2.470448
H	-6.702779	0.014375	1.102459
H	1.386247	3.991020	2.121916
H	2.589722	4.702846	1.025637
H	1.099913	3.999166	0.363311
H	-1.649982	2.101973	-2.196645
H	-1.046644	2.645385	-0.607265
H	-1.970162	3.754463	-1.637000

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	1.773441
S1	N8	1.662290
S1	O3	1.453468
S1	O2	1.447098
O4	C26	1.433266
O4	C20	1.314559
O5	C17	1.213519
O6	C20	1.205876
O7	C27	1.430047
O7	C24	1.311814
N8	C17	1.364885
N8	H28	1.031354
N9	C22	1.464907
N9	C17	1.394390
N9	C21	1.380804
N10	C23	1.331083
N10	C21	1.321575
N11	C21	1.329047
N11	C24	1.320397
N12	C24	1.324677
N12	C23	1.324515
C13	C14	1.395390
C13	C15	1.386484
C14	C20	1.494252
C14	C16	1.387675
C15	C18	1.386303
C15	H29	1.080286
C16	C19	1.388012
C16	H30	1.081885
C18	C19	1.384720
C18	H31	1.081033
C19	H32	1.081323
C22	H33	1.087077
C22	H34	1.085678
C22	H35	1.081713
C23	C25	1.485464
C25	H37	1.092667
C25	H36	1.087796
C25	H38	1.086695
C26	H41	1.089898
C26	H39	1.089292
C26	H40	1.085181
C27	H42	1.089471
C27	H43	1.089429
C27	H44	1.086071

Solvation input


CPCM Dielectric	-0.04979449Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.33923633	Eh
Nuclear Repulsion	2887.07911549	Eh
Electronic Energy	-4592.41835182	Eh
One Electron Energy	-8077.52914748	Eh
Two Electron Energy	3485.11079566	Eh
Potential Energy	-3404.51457632	Eh
Kinetic Energy	1699.17533998	Eh
Virial Ratio	2.00362758
Dispersion correction	-0.024704669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.32562	7.47185	0.14623
y	2.88600	-2.28481	0.60119
z	9.16898	-6.75154	2.41743
μ [Debye]			6.34269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33923633	Eh
Final Single Point Energy	-1705.363941
CPCM Dielectric	-0.04979449	Eh
Nuclear Repulsion	2887.07911549	Eh
Dispersion correction	-0.024704669	Eh

Report data

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