tribenuron_CONF32_water

Title:	tribenuron_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425941
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_CONF32_water
S	1.819698	-0.466974	-1.679876
O	2.258028	-1.504029	-2.589640
O	1.883714	0.922145	-2.102414
O	2.494843	2.714614	0.458687
O	0.493377	-2.767089	-0.459999
O	0.608664	1.551225	0.765968
O	-5.247889	0.361303	1.464242
N	0.218723	-0.689242	-1.292841
N	-1.518956	-1.760702	-0.124526
N	-2.007055	0.438610	-0.756252
N	-3.401295	-0.732352	0.710302
N	-3.895231	1.502006	0.125716
C	2.710248	-0.625988	-0.156550
C	2.695097	0.414226	0.772661
C	3.488276	-1.755214	0.043456
C	3.478233	0.302180	1.912077
C	-0.216673	-1.796464	-0.621585
C	4.250742	-1.859943	1.196882
C	4.245708	-0.834111	2.126927
C	1.807108	1.610918	0.646237
C	-2.326939	-0.641747	-0.059970
C	-1.977497	-2.970106	0.561855
C	-2.800603	1.498996	-0.609457
C	-4.148382	0.353368	0.748808
C	-2.404807	2.732591	-1.334221
C	1.755282	3.940205	0.369827
C	-5.610825	-0.809635	2.198025
H	-0.422108	0.126591	-1.332984
H	3.513178	-2.549048	-0.689026
H	3.480730	1.100346	2.642903
H	4.853115	-2.742713	1.359472
H	4.844521	-0.910834	3.024108
H	-3.039288	-3.105377	0.390722
H	-1.459069	-3.832010	0.160090
H	-1.792694	-2.913128	1.633528
H	-1.382821	3.007337	-1.069945
H	-2.419004	2.554171	-2.410282
H	-3.069064	3.560667	-1.105677
H	1.216556	4.141978	1.294737
H	2.493031	4.718473	0.202424
H	1.056214	3.915490	-0.465739
H	-6.541506	-0.561250	2.699786
H	-4.856276	-1.062291	2.941609
H	-5.772664	-1.660321	1.537636

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	1.771690
S1	N8	1.662023
S1	O3	1.453371
S1	O2	1.447511
O4	C26	1.434197
O4	C20	1.313887
O5	C17	1.213422
O6	C20	1.205888
O7	C27	1.428725
O7	C24	1.311802
N8	C17	1.366051
N8	H28	1.038200
N9	C22	1.464253
N9	C17	1.394377
N9	C21	1.381689
N10	C23	1.332549
N10	C21	1.324502
N11	C21	1.325054
N11	C24	1.318488
N12	C24	1.331052
N12	C23	1.318597
C13	C14	1.394886
C13	C15	1.385814
C14	C20	1.495520
C14	C16	1.387128
C15	C18	1.386620
C15	H29	1.080427
C16	C19	1.387925
C16	H30	1.082212
C18	C19	1.384681
C18	H31	1.081005
C19	H32	1.081387
C22	H35	1.088982
C22	H33	1.083967
C22	H34	1.083080
C23	C25	1.484484
C25	H37	1.090845
C25	H36	1.090772
C25	H38	1.085900
C26	H41	1.089714
C26	H39	1.089218
C26	H40	1.085356
C27	H43	1.089081
C27	H44	1.089023
C27	H42	1.086106

Solvation input


CPCM Dielectric	-0.05170015Eh
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	-1705.33846317	Eh
Nuclear Repulsion	2884.44543371	Eh
Electronic Energy	-4589.78389688	Eh
One Electron Energy	-8072.70883060	Eh
Two Electron Energy	3482.92493372	Eh
Potential Energy	-3404.52169110	Eh
Kinetic Energy	1699.18322793	Eh
Virial Ratio	2.00362247
Dispersion correction	-0.024677645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.78377	7.99357	-0.79020
y	4.12251	-3.60156	0.52095
z	10.45287	-7.46323	2.98963
μ [Debye]			7.97076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33846317	Eh
Final Single Point Energy	-1705.36314081
CPCM Dielectric	-0.05170015	Eh
Nuclear Repulsion	2884.44543371	Eh
Dispersion correction	-0.024677645	Eh

Report data

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