tribenuron_CONF29_water

Title:	tribenuron_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425945
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_CONF29_water
S	1.753528	-0.647202	-1.706553
O	2.196576	-1.763651	-2.515017
O	1.801475	0.695727	-2.260639
O	2.417843	2.750821	0.286252
O	0.469536	-2.813338	-0.217969
O	0.546176	1.544641	0.496700
O	-5.044758	0.635969	1.709661
N	0.157065	-0.856255	-1.298392
N	-1.539135	-1.784814	0.037204
N	-2.070909	0.314629	-0.838088
N	-3.300854	-0.597884	0.928703
N	-3.834348	1.543494	0.086132
C	2.661498	-0.656055	-0.182604
C	2.659436	0.464375	0.650455
C	3.464906	-1.751048	0.092107
C	3.483716	0.465178	1.766875
C	-0.251295	-1.873908	-0.484049
C	4.266026	-1.742596	1.224070
C	4.276081	-0.636971	2.056940
C	1.748185	1.631544	0.450546
C	-2.322803	-0.646076	0.037303
C	-1.965402	-2.920710	0.855419
C	-2.827630	1.408426	-0.754893
C	-4.029741	0.500604	0.889836
C	-2.498786	2.516981	-1.686494
C	1.655450	3.957694	0.150555
C	-5.328379	-0.405019	2.646171
H	-0.495701	-0.061383	-1.431919
H	3.482248	-2.605653	-0.568300
H	3.499010	1.324245	2.424408
H	4.887619	-2.599217	1.444033
H	4.906015	-0.623609	2.935783
H	-3.047023	-2.975463	0.859442
H	-1.585245	-3.839078	0.422661
H	-1.609526	-2.833201	1.880743
H	-1.440470	2.768498	-1.608251
H	-2.676897	2.202613	-2.716055
H	-3.095335	3.401193	-1.482373
H	1.073203	4.156754	1.049402
H	2.382007	4.750926	0.005951
H	0.993774	3.908484	-0.713660
H	-4.500218	-0.553781	3.337604
H	-5.557725	-1.343698	2.143949
H	-6.201882	-0.069697	3.197577

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	1.773953
S1	N8	1.661022
S1	O3	1.453537
S1	O2	1.447883
O4	C26	1.433945
O4	C20	1.314616
O5	C17	1.213641
O6	C20	1.206030
O7	C27	1.428687
O7	C24	1.311753
N8	C17	1.365844
N8	H28	1.037186
N9	C22	1.463366
N9	C17	1.392183
N9	C21	1.382339
N10	C23	1.332644
N10	C21	1.323901
N11	C21	1.324198
N11	C24	1.318887
N12	C24	1.331067
N12	C23	1.318730
C13	C14	1.396193
C13	C15	1.385619
C14	C20	1.494197
C14	C16	1.387743
C15	C18	1.386797
C15	H29	1.080180
C16	C19	1.388061
C16	H30	1.081933
C18	C19	1.384262
C18	H31	1.081000
C19	H32	1.081370
C22	H35	1.088850
C22	H34	1.084066
C22	H33	1.083013
C23	C25	1.484895
C25	H37	1.091122
C25	H36	1.090603
C25	H38	1.085987
C26	H41	1.089543
C26	H39	1.089294
C26	H40	1.085363
C27	H42	1.089064
C27	H43	1.089011
C27	H44	1.086046

Solvation input


CPCM Dielectric	-0.05164354Eh
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	-1705.33858048	Eh
Nuclear Repulsion	2889.75545568	Eh
Electronic Energy	-4595.09403616	Eh
One Electron Energy	-8083.40940513	Eh
Two Electron Energy	3488.31536897	Eh
Potential Energy	-3404.52782898	Eh
Kinetic Energy	1699.18924850	Eh
Virial Ratio	2.00361898
Dispersion correction	-0.024669204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.38222	7.66303	-0.71919
y	5.31262	-4.44565	0.86696
z	10.74008	-7.66095	3.07913
μ [Debye]			8.33380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33858048	Eh
Final Single Point Energy	-1705.36324968
CPCM Dielectric	-0.05164354	Eh
Nuclear Repulsion	2889.75545568	Eh
Dispersion correction	-0.024669204	Eh

Report data

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