Pyridaben_CONF45_water

Title:	Pyridaben_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345942
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF45_water
Cl	-1.149571	-1.230501	-2.825662
S	-0.300081	-3.395396	-0.595299
O	-2.326463	1.136043	-1.669501
N	-2.242587	0.495011	0.530832
N	-1.934683	-0.401161	1.455567
C	3.311910	2.154833	0.337507
C	-2.845315	1.776439	1.042067
C	2.805175	0.717848	0.364471
C	3.844857	2.558455	-1.035707
C	2.155530	3.095533	0.701371
C	4.441895	2.319481	1.360127
C	-1.931635	2.951240	0.690718
C	-2.965177	1.712745	2.561499
C	-4.249574	1.954966	0.464636
C	2.811454	-0.113213	-0.755837
C	2.287367	0.188987	1.547115
C	1.776168	-1.914688	0.475983
C	2.304298	-1.403957	-0.703813
C	1.780434	-1.099524	1.603242
C	-2.041936	0.302024	-0.820387
C	1.147518	-3.271489	0.531929
C	-1.085696	-1.875777	-0.215665
C	-1.434630	-0.973558	-1.162997
C	-1.392534	-1.521401	1.126359
H	4.688540	1.941151	-1.349285
H	3.076828	2.499460	-1.809083
H	4.193028	3.592062	-1.002703
H	2.492146	4.134363	0.691489
H	1.333614	3.004670	-0.011642
H	1.759044	2.889867	1.696541
H	5.285225	1.666887	1.127470
H	4.807166	3.348490	1.357242
H	4.113709	2.092119	2.375233
H	-2.340364	3.857181	1.139226
H	-1.843789	3.126635	-0.377909
H	-0.931707	2.803193	1.101552
H	-3.404387	2.654920	2.889579
H	-2.000671	1.608599	3.056188
H	-3.617271	0.909440	2.900788
H	-4.878075	1.093826	0.695426
H	-4.257953	2.111278	-0.610260
H	-4.708118	2.829831	0.926167
H	3.206510	0.241122	-1.698156
H	2.260760	0.791447	2.446850
H	2.306680	-2.009946	-1.602120
H	1.373406	-1.472877	2.535340
H	1.817399	-4.054699	0.172602
H	0.852220	-3.531748	1.547285
H	-1.183090	-2.202463	1.939993

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.706380
S2	C21	1.838896
S2	C22	1.752300
O3	C20	1.223739
N4	C20	1.379601
N4	N5	1.324033
N4	C7	1.505556
N5	C24	1.287339
C6	C9	1.527305
C6	C10	1.534447
C6	C11	1.532882
C6	C8	1.523953
C7	C13	1.525483
C7	C14	1.528804
C7	C12	1.529188
C8	C15	1.394916
C8	C16	1.395158
C9	H25	1.091419
C9	H27	1.091172
C9	H26	1.091540
C10	H28	1.092051
C10	H30	1.090808
C10	H29	1.091874
C11	H33	1.090798
C11	H32	1.091921
C11	H31	1.091427
C12	H35	1.086482
C12	H34	1.090389
C12	H36	1.091127
C13	H37	1.090062
C13	H38	1.088961
C13	H39	1.088872
C14	H42	1.090258
C14	H41	1.086234
C14	H40	1.090798
C15	H43	1.081475
C15	C18	1.387780
C16	H44	1.083139
C16	C19	1.385782
C17	C21	1.496409
C17	C19	1.391123
C17	C18	1.389851
C18	H45	1.083598
C19	H46	1.083453
C20	C23	1.453723
C21	H47	1.091455
C21	H48	1.088983
C22	C23	1.353954
C22	C24	1.421534
C24	H49	1.081532

Solvation input


CPCM Dielectric	-0.03029401Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.29689205	Eh
Nuclear Repulsion	2523.53391737	Eh
Electronic Energy	-4305.83080942	Eh
One Electron Energy	-7458.80843163	Eh
Two Electron Energy	3152.97762221	Eh
Potential Energy	-3559.04325752	Eh
Kinetic Energy	1776.74636547	Eh
Virial Ratio	2.00312398
Dispersion correction	-0.028944669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.17642	-14.19322	0.98320
y	34.07960	-34.47217	-0.39257
z	22.71381	-20.28879	2.42502
μ [Debye]			6.72570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29689205	Eh
Final Single Point Energy	-1782.32583672
CPCM Dielectric	-0.03029401	Eh
Nuclear Repulsion	2523.53391737	Eh
Dispersion correction	-0.028944669	Eh

Report data

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