Pyridaben_CONF32_octanol

Title:	Pyridaben_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346038
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_CONF32_octanol
Cl	-1.805378	-2.695218	1.975355
S	-0.141750	-3.356303	-0.761555
O	-2.853341	-0.005492	1.978379
N	-2.015243	0.664911	-0.047571
N	-1.396500	0.385185	-1.182109
C	3.018304	2.444868	-0.754046
C	-2.465129	2.092898	0.108765
C	2.638003	1.005825	-0.426226
C	4.544080	2.558002	-0.853976
C	2.386628	2.834987	-2.096249
C	2.528860	3.429828	0.306668
C	-1.773060	2.712757	1.323465
C	-3.987886	2.150247	0.231637
C	-2.055843	2.891025	-1.125781
C	1.959985	0.648160	0.734443
C	2.963589	-0.021765	-1.318468
C	1.889375	-1.676208	0.071849
C	1.593708	-0.670099	0.981042
C	2.593256	-1.332954	-1.081013
C	-2.236103	-0.257427	0.956987
C	1.360233	-3.057047	0.273011
C	-0.979619	-1.841196	-0.437831
C	-1.647063	-1.567459	0.706087
C	-0.911986	-0.789634	-1.391053
H	5.023213	2.293497	0.090823
H	4.955211	1.907503	-1.627708
H	4.837049	3.581507	-1.098676
H	2.739436	2.208944	-2.917050
H	1.297997	2.750871	-2.060394
H	2.631267	3.869417	-2.347760
H	1.442150	3.412128	0.414941
H	2.967341	3.236681	1.287603
H	2.808331	4.446058	0.023228
H	-2.022306	3.773583	1.367546
H	-0.687641	2.634661	1.234540
H	-2.074498	2.267397	2.267707
H	-4.299495	3.195220	0.254072
H	-4.364355	1.677200	1.134208
H	-4.466387	1.682558	-0.630445
H	-2.524634	2.527628	-2.039225
H	-0.976776	2.910240	-1.277510
H	-2.384937	3.919209	-0.971970
H	1.693916	1.395649	1.469444
H	3.506687	0.202947	-2.228619
H	1.057864	-0.907707	1.892853
H	2.839014	-2.097056	-1.809659
H	2.062229	-3.824311	-0.056728
H	1.115206	-3.251421	1.316359
H	-0.416383	-0.941396	-2.340321

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	1.705270
S2	C22	1.761355
S2	C21	1.848197
O3	C20	1.219711
N4	N5	1.322220
N4	C20	1.381529
N4	C7	1.505319
N5	C24	1.287871
C6	C11	1.528010
C6	C9	1.533225
C6	C10	1.533857
C6	C8	1.524119
C7	C13	1.528782
C7	C14	1.525983
C7	C12	1.529275
C8	C16	1.399301
C8	C15	1.390966
C9	H27	1.092370
C9	H25	1.091868
C9	H26	1.091256
C10	H28	1.090925
C10	H30	1.092315
C10	H29	1.092464
C11	H33	1.091405
C11	H31	1.092234
C11	H32	1.091698
C12	H34	1.090605
C12	H35	1.091852
C12	H36	1.086648
C13	H39	1.091275
C13	H37	1.090675
C13	H38	1.086341
C14	H42	1.090469
C14	H41	1.089852
C14	H40	1.089129
C15	H43	1.081554
C15	C18	1.390243
C16	H44	1.083432
C16	C19	1.383021
C17	C18	1.387914
C17	C21	1.492372
C17	C19	1.393687
C18	H45	1.083968
C19	H46	1.084054
C20	C23	1.458116
C21	H48	1.089217
C21	H47	1.090972
C22	C23	1.352391
C22	C24	1.420911
C24	H49	1.081556

Solvation input


CPCM Dielectric	-0.02252536Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.30697107	Eh
Nuclear Repulsion	2549.29457407	Eh
Electronic Energy	-4331.60154514	Eh
One Electron Energy	-7509.75184096	Eh
Two Electron Energy	3178.15029581	Eh
Potential Energy	-3559.03691037	Eh
Kinetic Energy	1776.72993930	Eh
Virial Ratio	2.00313893
Dispersion correction	-0.031415963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.57061	-17.11964	1.45097
y	44.33701	-43.40146	0.93555
z	-11.07555	9.83997	-1.23557
μ [Debye]			5.39628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30697107	Eh
Final Single Point Energy	-1782.33838703
CPCM Dielectric	-0.02252536	Eh
Nuclear Repulsion	2549.29457407	Eh
Dispersion correction	-0.031415963	Eh

Report data

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