Pyridaben_CONF33_water

Title:	Pyridaben_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345947
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_CONF33_water
Cl	-1.285243	-2.288545	2.370142
S	-0.272139	-3.382347	-0.557599
O	-2.367857	0.379459	2.194794
N	-2.245377	0.624741	-0.082954
N	-1.888051	0.163795	-1.270223
C	3.259020	2.315663	-0.880094
C	-2.856419	2.002107	-0.078631
C	2.793127	0.892499	-0.595642
C	3.863469	2.461081	-2.275512
C	2.059269	3.264647	-0.770335
C	4.321520	2.719451	0.149590
C	-4.267043	1.939897	0.507704
C	-2.965907	2.517317	-1.510253
C	-1.954989	2.959686	0.700400
C	2.231155	0.582845	0.643885
C	2.889655	-0.140246	-1.527505
C	1.875154	-1.716948	-0.002887
C	1.781102	-0.694157	0.936723
C	2.434484	-1.419710	-1.239965
C	-2.063033	-0.067088	1.097263
C	1.331746	-3.075336	0.297024
C	-1.077946	-1.847365	-0.275755
C	-1.475134	-1.387538	0.934392
C	-1.329014	-0.992311	-1.380517
H	3.146628	2.221382	-3.062720
H	4.183446	3.492796	-2.430177
H	4.739726	1.824806	-2.411325
H	2.369050	4.293037	-0.968610
H	1.282547	3.005152	-1.492377
H	1.611737	3.243466	0.224424
H	4.670081	3.736018	-0.044315
H	3.935487	2.696279	1.169411
H	5.187845	2.056948	0.104962
H	-4.729144	2.922165	0.406024
H	-4.287985	1.676985	1.560978
H	-4.885222	1.227930	-0.040707
H	-3.602681	1.893346	-2.135181
H	-1.997602	2.625224	-1.995905
H	-3.420772	3.506660	-1.460970
H	-2.361053	3.968037	0.614226
H	-0.946937	2.974436	0.281693
H	-1.887511	2.722983	1.758630
H	2.134926	1.349058	1.403399
H	3.321521	0.040575	-2.502346
H	1.357653	-0.895925	1.913329
H	2.515071	-2.193930	-1.994067
H	1.975934	-3.865878	-0.090562
H	1.211120	-3.237220	1.366360
H	-1.047408	-1.292892	-2.380407

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	1.705652
S2	C22	1.756397
S2	C21	1.843118
O3	C20	1.223477
N4	N5	1.322785
N4	C20	1.380141
N4	C7	1.506827
N5	C24	1.288902
C6	C10	1.533630
C6	C9	1.527644
C6	C11	1.533688
C6	C8	1.524259
C7	C13	1.525441
C7	C12	1.528895
C7	C14	1.528536
C8	C16	1.394363
C8	C15	1.395753
C9	H27	1.091383
C9	H26	1.091211
C9	H25	1.091335
C10	H29	1.091778
C10	H30	1.090999
C10	H28	1.092183
C11	H31	1.092018
C11	H33	1.091522
C11	H32	1.090685
C12	H35	1.085793
C12	H34	1.090287
C12	H36	1.090778
C13	H38	1.088630
C13	H39	1.090014
C13	H37	1.088741
C14	H41	1.091651
C14	H40	1.090452
C14	H42	1.086477
C15	C18	1.385293
C15	H43	1.083145
C16	H44	1.081443
C16	C19	1.388124
C17	C18	1.392054
C17	C21	1.493471
C17	C19	1.389807
C18	H45	1.083411
C19	H46	1.083781
C20	C23	1.454558
C21	H47	1.090944
C21	H48	1.088226
C22	C24	1.419384
C22	C23	1.354125
C24	H49	1.081402

Solvation input


CPCM Dielectric	-0.02623912Eh
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	-1782.29623319	Eh
Nuclear Repulsion	2520.78737634	Eh
Electronic Energy	-4303.08360953	Eh
One Electron Energy	-7453.06105591	Eh
Two Electron Energy	3149.97744638	Eh
Potential Energy	-3559.03418645	Eh
Kinetic Energy	1776.73795326	Eh
Virial Ratio	2.00312836
Dispersion correction	-0.029277846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.56903	-14.54997	1.01907
y	41.19896	-40.61270	0.58626
z	-14.99815	13.37214	-1.62601
μ [Debye]			5.10015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29623319	Eh
Final Single Point Energy	-1782.32551104
CPCM Dielectric	-0.02623912	Eh
Nuclear Repulsion	2520.78737634	Eh
Dispersion correction	-0.029277846	Eh

Report data

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