Pyridaben_CONF18_octanol

Title:	Pyridaben_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346050
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_CONF18_octanol
Cl	0.059022	-0.753222	-2.403471
S	-0.368541	-3.422800	-0.567917
O	-1.476945	1.474001	-1.418516
N	-2.627690	0.373734	0.228560
N	-2.882642	-0.729805	0.912159
C	3.381497	2.010008	0.174484
C	-3.357478	1.605170	0.693543
C	2.730361	0.656832	0.437500
C	2.707517	3.139881	0.951658
C	4.859092	1.960331	0.580449
C	3.268962	2.325622	-1.323059
C	-4.329161	1.226575	1.806921
C	-4.168708	2.200470	-0.457904
C	-2.346185	2.602745	1.258509
C	1.632122	0.496223	1.275720
C	3.217566	-0.487877	-0.202915
C	1.495462	-1.866891	0.776340
C	1.025981	-0.743701	1.444160
C	2.611680	-1.720264	-0.044746
C	-1.724008	0.444161	-0.813033
C	0.766733	-3.166732	0.869635
C	-1.282293	-1.931221	-0.385778
C	-1.057707	-0.817134	-1.120159
C	-2.261069	-1.823557	0.638585
H	2.764166	2.991353	2.031910
H	3.204803	4.086003	0.729990
H	1.655911	3.257864	0.681927
H	4.970924	1.738072	1.643615
H	5.415265	1.204855	0.023300
H	5.340359	2.922752	0.391685
H	2.225314	2.346477	-1.644424
H	3.705106	3.302952	-1.542411
H	3.789724	1.590720	-1.938931
H	-4.846569	2.136882	2.111603
H	-3.830360	0.822291	2.686359
H	-5.084199	0.512662	1.479362
H	-4.825181	1.450157	-0.901856
H	-3.554549	2.630358	-1.243367
H	-4.801763	2.996681	-0.064497
H	-1.784697	2.158730	2.082621
H	-2.882575	3.466706	1.652990
H	-1.640448	2.966691	0.515889
H	1.218697	1.341379	1.809004
H	4.077994	-0.416621	-0.857480
H	0.167687	-0.826826	2.101491
H	3.001800	-2.578234	-0.580472
H	1.441196	-4.023598	0.827424
H	0.185760	-3.243609	1.788518
H	-2.519906	-2.684038	1.241702

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	1.702368
S2	C22	1.758671
S2	C21	1.849587
O3	C20	1.219926
N4	C20	1.380767
N4	N5	1.322916
N4	C7	1.505070
N5	C24	1.287435
C6	C10	1.533154
C6	C11	1.534572
C6	C9	1.528025
C6	C8	1.524546
C7	C12	1.525488
C7	C14	1.528743
C7	C13	1.529152
C8	C16	1.399235
C8	C15	1.390876
C9	H25	1.091886
C9	H27	1.092039
C9	H26	1.091594
C10	H28	1.091892
C10	H30	1.092476
C10	H29	1.091095
C11	H33	1.091134
C11	H31	1.092205
C11	H32	1.092479
C12	H34	1.090505
C12	H35	1.088880
C12	H36	1.089518
C13	H38	1.085793
C13	H39	1.090633
C13	H37	1.091339
C14	H42	1.087201
C14	H41	1.090760
C14	H40	1.091595
C15	H43	1.081481
C15	C18	1.390392
C16	H44	1.083452
C16	C19	1.382351
C17	C18	1.388507
C17	C21	1.493096
C17	C19	1.393422
C18	H45	1.084280
C19	H46	1.084116
C20	C23	1.459160
C21	H48	1.089856
C21	H47	1.091284
C22	C24	1.420885
C22	C23	1.353124
C24	H49	1.082208

Solvation input


CPCM Dielectric	-0.02412541Eh
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	-1782.30724129	Eh
Nuclear Repulsion	2545.86814575	Eh
Electronic Energy	-4328.17538704	Eh
One Electron Energy	-7503.68732853	Eh
Two Electron Energy	3175.51194148	Eh
Potential Energy	-3559.03695926	Eh
Kinetic Energy	1776.72971797	Eh
Virial Ratio	2.00313921
Dispersion correction	-0.030276383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.84400	-8.00612	-0.16212
y	30.26818	-30.77555	-0.50738
z	18.30598	-16.52788	1.77810
μ [Debye]			4.71800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30724129	Eh
Final Single Point Energy	-1782.33751768
CPCM Dielectric	-0.02412541	Eh
Nuclear Repulsion	2545.86814575	Eh
Dispersion correction	-0.030276383	Eh

Report data

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