Pyridaben_CONF3_octanol

Title:	Pyridaben_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346040
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_CONF3_octanol
Cl	0.090289	-1.496436	2.360471
S	-0.295538	-3.539971	-0.160899
O	-1.256867	1.012109	1.913193
N	-2.339744	0.457791	-0.027905
N	-2.587566	-0.404844	-0.999099
C	2.891951	2.198715	-0.038374
C	-2.990713	1.805411	-0.180064
C	2.422575	0.836017	-0.534330
C	2.496407	2.341949	1.437747
C	4.415375	2.305140	-0.171418
C	2.258945	3.350212	-0.817574
C	-1.906327	2.856695	-0.415762
C	-3.840346	2.123735	1.050969
C	-3.915478	1.788578	-1.393910
C	2.910439	-0.328181	0.068346
C	1.482978	0.679739	-1.548466
C	1.466770	-1.722717	-1.269666
C	2.440927	-1.579450	-0.284246
C	1.014128	-0.578185	-1.911249
C	-1.508242	0.194151	1.042801
C	0.833890	-3.047826	-1.542145
C	-1.130205	-1.999963	0.011273
C	-0.920535	-1.141148	1.036200
C	-2.029114	-1.564738	-0.999610
H	2.970782	1.585137	2.064572
H	2.795901	3.319580	1.822024
H	1.416629	2.248187	1.570653
H	4.935312	1.539882	0.406879
H	4.730884	2.206818	-1.212069
H	4.762491	3.275921	0.189433
H	2.618808	4.302303	-0.423467
H	2.514127	3.321069	-1.878783
H	1.170279	3.357910	-0.732827
H	-2.378791	3.819108	-0.616965
H	-1.300421	2.597488	-1.285843
H	-1.247783	2.987017	0.439110
H	-4.410295	3.032731	0.855470
H	-3.255548	2.292578	1.950052
H	-4.556640	1.324290	1.248245
H	-4.380720	2.772286	-1.461604
H	-4.713298	1.051916	-1.303348
H	-3.387311	1.610247	-2.329132
H	3.655609	-0.260756	0.851870
H	1.082470	1.540854	-2.066319
H	2.814953	-2.454557	0.234275
H	0.267060	-0.658642	-2.692475
H	0.275295	-3.045694	-2.477545
H	1.561996	-3.859701	-1.587488
H	-2.278997	-2.213694	-1.828763

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	1.703434
S2	C22	1.760096
S2	C21	1.850852
O3	C20	1.220585
N4	C20	1.381055
N4	N5	1.322412
N4	C7	1.504325
N5	C24	1.287332
C6	C10	1.532921
C6	C9	1.534896
C6	C11	1.527676
C6	C8	1.524215
C7	C12	1.528609
C7	C13	1.529264
C7	C14	1.526072
C8	C15	1.398780
C8	C16	1.391308
C9	H25	1.091195
C9	H26	1.092304
C9	H27	1.091960
C10	H30	1.092300
C10	H29	1.091864
C10	H28	1.091046
C11	H32	1.091848
C11	H33	1.091987
C11	H31	1.091466
C12	H36	1.086955
C12	H34	1.090845
C12	H35	1.091490
C13	H39	1.091379
C13	H38	1.085747
C13	H37	1.090567
C14	H42	1.088762
C14	H40	1.090282
C14	H41	1.089674
C15	H43	1.083390
C15	C18	1.382185
C16	C19	1.390613
C16	H44	1.081710
C17	C19	1.387972
C17	C21	1.493551
C17	C18	1.393040
C18	H45	1.083777
C19	H46	1.083927
C20	C23	1.458926
C21	H47	1.089498
C21	H48	1.091483
C22	C23	1.353514
C22	C24	1.421036
C24	H49	1.082165

Solvation input


CPCM Dielectric	-0.02335692Eh
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	-1782.30587911	Eh
Nuclear Repulsion	2581.92227386	Eh
Electronic Energy	-4364.22815297	Eh
One Electron Energy	-7575.78516207	Eh
Two Electron Energy	3211.55700910	Eh
Potential Energy	-3559.03893377	Eh
Kinetic Energy	1776.73305466	Eh
Virial Ratio	2.00313656
Dispersion correction	-0.032060222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93587	-6.10521	-0.16934
y	36.29779	-36.30397	-0.00617
z	-13.18363	11.24985	-1.93378
μ [Debye]			4.93412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30587911	Eh
Final Single Point Energy	-1782.33793933
CPCM Dielectric	-0.02335692	Eh
Nuclear Repulsion	2581.92227386	Eh
Dispersion correction	-0.032060222	Eh

Report data

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