Pyridaben_CONF30_water

Title:	Pyridaben_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345950
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_CONF30_water
Cl	-2.253393	-2.769292	-1.237795
S	0.067748	-3.295945	0.999495
O	-3.229950	-0.052824	-1.160229
N	-1.975044	0.685391	0.611085
N	-1.072210	0.464732	1.553005
C	3.193051	2.418434	-0.371140
C	-2.515501	2.090599	0.549357
C	2.737326	0.963731	-0.395882
C	2.008191	3.301149	0.041210
C	4.336536	2.652714	0.614397
C	3.673311	2.832735	-1.766695
C	-4.028180	2.077292	0.770327
C	-2.139590	2.724490	-0.789511
C	-1.886740	2.926736	1.659654
C	1.732982	0.563493	-1.279691
C	3.269608	-0.011519	0.446201
C	1.803559	-1.706812	-0.456196
C	1.276671	-0.744139	-1.313869
C	2.807345	-1.320193	0.422652
C	-2.400487	-0.270194	-0.288006
C	1.230267	-3.084939	-0.420875
C	-0.826286	-1.791355	0.820379
C	-1.769757	-1.572175	-0.124354
C	-0.520114	-0.694142	1.666797
H	2.307910	4.350804	0.073878
H	1.176354	3.219035	-0.660028
H	1.638488	3.029069	1.031940
H	5.220592	2.063107	0.364962
H	4.629089	3.703627	0.591233
H	4.052480	2.418156	1.641659
H	4.002852	3.873747	-1.758275
H	4.516011	2.221054	-2.093621
H	2.886595	2.746375	-2.516890
H	-4.580207	1.600180	-0.033299
H	-4.376217	3.107709	0.839700
H	-4.281020	1.582608	1.708714
H	-2.619783	2.254212	-1.642483
H	-1.059311	2.698803	-0.940739
H	-2.444743	3.771006	-0.777181
H	-2.115340	2.546713	2.653734
H	-2.308233	3.929018	1.584811
H	-0.806050	3.016570	1.560652
H	1.285746	1.282174	-1.955790
H	4.055360	0.238782	1.145488
H	0.496320	-1.017147	-2.014637
H	3.231883	-2.045718	1.106694
H	0.709207	-3.331904	-1.344597
H	1.993044	-3.844853	-0.247382
H	0.214576	-0.797633	2.453190

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	1.704918
S2	C22	1.759310
S2	C21	1.847546
O3	C20	1.223124
N4	C20	1.379315
N4	N5	1.323258
N4	C7	1.506822
N5	C24	1.288700
C6	C9	1.533985
C6	C11	1.532928
C6	C10	1.527654
C6	C8	1.524617
C7	C12	1.528791
C7	C13	1.528298
C7	C14	1.525524
C8	C15	1.396430
C8	C16	1.394109
C9	H25	1.092096
C9	H27	1.091904
C9	H26	1.091068
C10	H30	1.091317
C10	H29	1.091120
C10	H28	1.091517
C11	H32	1.091411
C11	H31	1.091959
C11	H33	1.090492
C12	H34	1.085442
C12	H35	1.089817
C12	H36	1.090509
C13	H39	1.090168
C13	H38	1.091115
C13	H37	1.085959
C14	H40	1.088518
C14	H42	1.088927
C14	H41	1.089875
C15	C18	1.385384
C15	H43	1.083343
C16	H44	1.081230
C16	C19	1.388117
C17	C18	1.392822
C17	C21	1.493032
C17	C19	1.389041
C18	H45	1.083770
C19	H46	1.083759
C20	C23	1.455938
C21	H47	1.088925
C21	H48	1.090595
C22	C24	1.419169
C22	C23	1.353033
C24	H49	1.081154

Solvation input


CPCM Dielectric	-0.02706015Eh
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	-1782.29573721	Eh
Nuclear Repulsion	2538.53280077	Eh
Electronic Energy	-4320.82853798	Eh
One Electron Energy	-7488.32134858	Eh
Two Electron Energy	3167.49281060	Eh
Potential Energy	-3559.04329508	Eh
Kinetic Energy	1776.74755787	Eh
Virial Ratio	2.00312266
Dispersion correction	-0.030847121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.29892	-18.56364	1.73528
y	44.35802	-43.37174	0.98628
z	2.46616	-1.61151	0.85465
μ [Debye]			5.51892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29573721	Eh
Final Single Point Energy	-1782.32658433
CPCM Dielectric	-0.02706015	Eh
Nuclear Repulsion	2538.53280077	Eh
Dispersion correction	-0.030847121	Eh

Report data

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