Pyridaben_CONF140_octanol

Title:	Pyridaben_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346065
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_CONF140_octanol
Cl	-1.707902	-2.389044	-1.974174
S	-0.088786	-3.162509	0.798644
O	-3.063902	0.146965	-1.737249
N	-2.548382	0.582229	0.453325
N	-1.908629	0.266640	1.564996
C	3.901675	2.275448	0.143335
C	-3.343898	1.859093	0.504891
C	3.194118	0.933911	-0.015000
C	5.409336	2.072518	-0.052072
C	3.420542	3.308279	-0.874668
C	3.639534	2.829681	1.549190
C	-3.270673	2.443043	1.913025
C	-4.811816	1.567836	0.191571
C	-2.743054	2.872868	-0.468508
C	3.492359	-0.119035	0.856866
C	2.254636	0.685579	-1.010324
C	1.948657	-1.595530	-0.267691
C	2.880700	-1.353771	0.740056
C	1.643415	-0.557342	-1.136800
C	-2.496537	-0.169929	-0.704944
C	1.282930	-2.924993	-0.400873
C	-1.048998	-1.713008	0.548055
C	-1.716739	-1.395416	-0.587016
C	-1.190755	-0.800550	1.628624
H	5.940057	3.021184	0.056384
H	5.829357	1.378829	0.678077
H	5.630414	1.680943	-1.047017
H	2.352676	3.515082	-0.780354
H	3.947430	4.251253	-0.717942
H	3.614916	2.997962	-1.903100
H	4.140476	3.791681	1.678774
H	2.572864	2.985662	1.722329
H	4.008991	2.164718	2.331306
H	-2.258081	2.710550	2.209966
H	-3.686912	1.775590	2.666550
H	-3.866800	3.355970	1.917134
H	-5.205838	0.794456	0.853074
H	-4.982747	1.263150	-0.836642
H	-5.392224	2.474529	0.365895
H	-3.256097	3.827558	-0.345244
H	-2.844018	2.578951	-1.509990
H	-1.685615	3.037649	-0.254760
H	4.221847	0.020263	1.645629
H	1.983216	1.458830	-1.715942
H	3.137681	-2.143686	1.436553
H	0.931971	-0.714061	-1.939167
H	0.919718	-3.098727	-1.412174
H	1.964387	-3.741309	-0.153946
H	-0.685433	-0.982038	2.567765

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	1.706336
S2	C22	1.756660
S2	C21	1.837623
O3	C20	1.219827
N4	C20	1.382034
N4	N5	1.320868
N4	C7	1.505286
N5	C24	1.287745
C6	C11	1.533728
C6	C9	1.533756
C6	C10	1.527926
C6	C8	1.524936
C7	C12	1.526172
C7	C13	1.528981
C7	C14	1.528483
C8	C15	1.399212
C8	C16	1.391030
C9	H27	1.091843
C9	H25	1.092426
C9	H26	1.091210
C10	H30	1.091673
C10	H28	1.091788
C10	H29	1.091501
C11	H32	1.091830
C11	H31	1.092327
C11	H33	1.091045
C12	H34	1.088612
C12	H36	1.090330
C12	H35	1.089288
C13	H38	1.085943
C13	H39	1.090575
C13	H37	1.091309
C14	H41	1.086860
C14	H42	1.091338
C14	H40	1.090798
C15	H43	1.083376
C15	C18	1.382875
C16	H44	1.081426
C16	C19	1.390841
C17	C19	1.387933
C17	C21	1.492783
C17	C18	1.393810
C18	H45	1.084026
C19	H46	1.083746
C20	C23	1.457330
C21	H48	1.091663
C21	H47	1.088502
C22	C24	1.421374
C22	C23	1.354669
C24	H49	1.081792

Solvation input


CPCM Dielectric	-0.02180313Eh
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	-1782.31000261	Eh
Nuclear Repulsion	2461.07591838	Eh
Electronic Energy	-4243.38592099	Eh
One Electron Energy	-7333.55101357	Eh
Two Electron Energy	3090.16509258	Eh
Potential Energy	-3559.03371632	Eh
Kinetic Energy	1776.72371371	Eh
Virial Ratio	2.00314415
Dispersion correction	-0.026931155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.96392	-17.70010	1.26382
y	39.96563	-39.29712	0.66851
z	10.00093	-8.75435	1.24658
μ [Debye]			4.82146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31000261	Eh
Final Single Point Energy	-1782.33693376
CPCM Dielectric	-0.02180313	Eh
Nuclear Repulsion	2461.07591838	Eh
Dispersion correction	-0.026931155	Eh

Report data

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