tribenuron_CONF15_water

Title:	tribenuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425955
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_CONF15_water
S	1.578132	-0.029241	1.635104
O	1.556262	1.424161	1.670777
O	1.944295	-0.766075	2.827104
O	2.380235	2.417289	-1.452518
O	0.499032	-2.618738	0.886201
O	0.555266	1.132018	-1.304533
O	-3.107544	2.443133	0.454896
N	0.030800	-0.439322	1.187745
N	-1.578756	-1.906394	0.292506
N	-3.545146	-1.297084	-0.736047
N	-2.298990	0.317566	0.409471
N	-4.324808	0.920032	-0.615877
C	2.639015	-0.542083	0.308777
C	2.696062	0.184132	-0.882075
C	3.495330	-1.607131	0.539032
C	3.628696	-0.183900	-1.841622
C	-0.296040	-1.705985	0.797815
C	4.407820	-1.973372	-0.438120
C	4.472522	-1.264251	-1.625198
C	1.747855	1.289039	-1.215557
C	-2.497829	-0.923466	-0.023104
C	-1.914073	-3.284182	-0.075191
C	-4.433778	-0.341467	-1.002439
C	-3.229980	1.192430	0.078950
C	-5.611767	-0.724224	-1.822589
C	1.586825	3.546183	-1.842186
C	-1.937548	2.840160	1.174755
H	-0.653291	0.316300	1.036137
H	3.465983	-2.151853	1.471177
H	3.689001	0.365277	-2.771584
H	5.069997	-2.809448	-0.262202
H	5.186801	-1.543932	-2.387147
H	-1.726700	-3.470445	-1.130415
H	-1.319183	-3.968733	0.515405
H	-2.958583	-3.473961	0.138652
H	-6.407659	0.011283	-1.746940
H	-5.311854	-0.792370	-2.870695
H	-5.987935	-1.703117	-1.532132
H	1.054075	3.352174	-2.771778
H	0.876725	3.813012	-1.060467
H	2.286276	4.362749	-1.989604
H	-2.076665	3.893590	1.399623
H	-1.042966	2.719150	0.564101
H	-1.830120	2.284853	2.105836

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	1.774154
S1	N8	1.662087
S1	O2	1.454004
S1	O3	1.448400
O4	C26	1.433786
O4	C20	1.314916
O5	C17	1.213701
O6	C20	1.206168
O7	C27	1.429936
O7	C24	1.311710
N8	C17	1.365029
N8	H28	1.030500
N9	C22	1.464902
N9	C17	1.393148
N9	C21	1.382191
N10	C23	1.331854
N10	C21	1.320890
N11	C21	1.329217
N11	C24	1.319611
N12	C24	1.325003
N12	C23	1.323890
C13	C14	1.395984
C13	C15	1.385864
C14	C20	1.493695
C14	C16	1.387798
C15	C18	1.386217
C15	H29	1.080036
C16	C19	1.387818
C16	H30	1.081694
C18	C19	1.384266
C18	H31	1.080948
C19	H32	1.081195
C22	H33	1.087796
C22	H35	1.082934
C22	H34	1.082270
C23	C25	1.485533
C25	H37	1.092299
C25	H38	1.088163
C25	H36	1.086341
C26	H40	1.089277
C26	H39	1.088854
C26	H41	1.085239
C27	H43	1.089871
C27	H44	1.089412
C27	H42	1.086110

Solvation input


CPCM Dielectric	-0.04976843Eh
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	-1705.33856526	Eh
Nuclear Repulsion	2901.80842120	Eh
Electronic Energy	-4607.14698646	Eh
One Electron Energy	-8107.07977200	Eh
Two Electron Energy	3499.93278554	Eh
Potential Energy	-3404.51730344	Eh
Kinetic Energy	1699.17873818	Eh
Virial Ratio	2.00362518
Dispersion correction	-0.025038515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.14508	7.26902	0.12394
y	1.62036	-1.33754	0.28282
z	-10.72932	8.13320	-2.59612
μ [Debye]			6.64533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33856526	Eh
Final Single Point Energy	-1705.36360378
CPCM Dielectric	-0.04976843	Eh
Nuclear Repulsion	2901.8084212	Eh
Dispersion correction	-0.025038515	Eh

Report data

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