Pyridaben_CONF116_octanol

Title:	Pyridaben_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346087
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_CONF116_octanol
Cl	-2.373885	-1.971566	-2.238274
S	-0.155106	-3.216840	-0.365257
O	-3.547884	0.442371	-1.148173
N	-2.343919	0.523698	0.802546
N	-1.463967	-0.015586	1.626195
C	3.876882	2.267224	-0.349777
C	-2.964838	1.810044	1.271852
C	3.273296	0.878242	-0.172587
C	3.017204	3.283174	0.413702
C	5.302539	2.282051	0.214743
C	3.932786	2.693355	-1.815733
C	-2.655249	2.923873	0.270272
C	-2.358772	2.202640	2.616671
C	-4.469083	1.615241	1.462124
C	2.812490	0.106419	-1.237811
C	3.141462	0.337176	1.107039
C	2.082446	-1.655918	0.244096
C	2.226994	-1.136300	-1.036112
C	2.555302	-0.900690	1.312853
C	-2.707039	-0.041627	-0.406658
C	1.435415	-2.985798	0.499637
C	-1.033587	-1.777046	0.079811
C	-1.982684	-1.253937	-0.736113
C	-0.838347	-1.096275	1.314659
H	1.990087	3.292276	0.042999
H	2.981220	3.069183	1.483000
H	3.421865	4.290843	0.295995
H	5.747089	3.273312	0.101015
H	5.327622	2.035501	1.277288
H	5.944419	1.569094	-0.306262
H	4.364435	3.692914	-1.891922
H	4.553393	2.026369	-2.417198
H	2.941529	2.734889	-2.271140
H	-3.130096	2.776653	-0.696059
H	-1.578707	3.021201	0.116575
H	-3.016784	3.870943	0.673163
H	-2.551345	1.469697	3.398885
H	-2.824190	3.140559	2.921249
H	-1.283565	2.370525	2.560405
H	-4.998426	1.430366	0.530860
H	-4.890997	2.517372	1.906609
H	-4.669836	0.786948	2.143895
H	2.894556	0.469712	-2.253245
H	3.485823	0.892009	1.971325
H	1.867157	-1.693796	-1.893008
H	2.455341	-1.280467	2.323271
H	2.041271	-3.806512	0.107019
H	1.318218	-3.169821	1.567437
H	-0.158839	-1.472910	2.065332

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	1.710122
S2	C21	1.825152
S2	C22	1.744368
O3	C20	1.221114
N4	N5	1.320432
N4	C20	1.383338
N4	C7	1.503487
N5	C24	1.286990
C6	C11	1.527658
C6	C10	1.533428
C6	C9	1.534308
C6	C8	1.524790
C7	C14	1.528694
C7	C12	1.529583
C7	C13	1.526429
C8	C15	1.393827
C8	C16	1.395556
C9	H27	1.092246
C9	H26	1.091094
C9	H25	1.092004
C10	H28	1.092317
C10	H29	1.091063
C10	H30	1.091679
C11	H32	1.091688
C11	H31	1.091441
C11	H33	1.091655
C12	H35	1.091805
C12	H36	1.090858
C12	H34	1.086715
C13	H37	1.089104
C13	H39	1.089689
C13	H38	1.090447
C14	H40	1.087031
C14	H41	1.090605
C14	H42	1.091413
C15	H43	1.081583
C15	C18	1.388466
C16	C19	1.385011
C16	H44	1.083243
C17	C21	1.500843
C17	C19	1.391475
C17	C18	1.389183
C18	H45	1.083769
C19	H46	1.084051
C20	C23	1.450147
C21	H47	1.093061
C21	H48	1.089861
C22	C23	1.356525
C22	C24	1.423523
C24	H49	1.080322

Solvation input


CPCM Dielectric	-0.02564701Eh
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	-1782.31174498	Eh
Nuclear Repulsion	2452.15913529	Eh
Electronic Energy	-4234.47088027	Eh
One Electron Energy	-7315.69597641	Eh
Two Electron Energy	3081.22509614	Eh
Potential Energy	-3559.03546052	Eh
Kinetic Energy	1776.72371554	Eh
Virial Ratio	2.00314513
Dispersion correction	-0.026191764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.02845	-21.91660	2.11185
y	38.14308	-37.93659	0.20650
z	15.97017	-14.02950	1.94067
μ [Debye]			7.30905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31174498	Eh
Final Single Point Energy	-1782.33793674
CPCM Dielectric	-0.02564701	Eh
Nuclear Repulsion	2452.15913529	Eh
Dispersion correction	-0.026191764	Eh

Report data

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