Pyridaben_CONF122_octanol

Title:	Pyridaben_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346082
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_CONF122_octanol
Cl	-1.851287	-2.319535	2.559130
S	-0.033703	-3.128662	0.133178
O	-3.354661	0.121103	2.095944
N	-2.576897	0.567320	-0.015434
N	-1.854375	0.220184	-1.063454
C	4.091146	2.255097	-0.588864
C	-3.352773	1.847413	-0.156778
C	3.367347	0.924884	-0.766156
C	4.245792	3.010444	-1.908007
C	3.288374	3.134937	0.377461
C	5.487750	2.005783	-0.007570
C	-2.911892	2.835685	0.923740
C	-4.850567	1.551683	-0.082286
C	-3.056061	2.472342	-1.517302
C	2.900232	0.474110	-1.996173
C	3.130281	0.106253	0.342673
C	1.965100	-1.523073	-1.001902
C	2.208917	-0.726630	-2.111625
C	2.445999	-1.090864	0.231884
C	-2.654055	-0.185701	1.143816
C	1.207999	-2.810670	-1.160909
C	-1.035544	-1.704107	0.079140
C	-1.817384	-1.368020	1.137268
C	-1.126067	-0.841744	-1.049714
H	4.762647	3.955489	-1.731938
H	4.834205	2.451801	-2.638565
H	3.282426	3.249534	-2.362770
H	3.781971	4.099646	0.515389
H	2.283356	3.327739	-0.003466
H	3.187063	2.677943	1.362993
H	6.089670	1.382671	-0.672124
H	6.017432	2.951088	0.130603
H	5.447420	1.511933	0.964567
H	-3.176341	2.521272	1.929533
H	-3.396781	3.795494	0.741819
H	-1.833582	2.999662	0.884604
H	-5.168152	1.192093	0.892577
H	-5.139097	0.815158	-0.834036
H	-5.403931	2.468210	-0.290920
H	-3.626929	3.399142	-1.580277
H	-3.361780	1.840126	-2.349783
H	-2.003846	2.724723	-1.644924
H	3.054647	1.059218	-2.892490
H	3.478381	0.408045	1.323108
H	1.844976	-1.035572	-3.085096
H	2.271902	-1.684186	1.121701
H	0.752642	-2.882587	-2.149008
H	1.872698	-3.673474	-1.064659
H	-0.594137	-1.047621	-1.966511

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	1.711205
S2	C21	1.821429
S2	C22	1.742401
O3	C20	1.221280
N4	N5	1.319427
N4	C20	1.384505
N4	C7	1.503529
N5	C24	1.287755
C6	C11	1.533155
C6	C9	1.527941
C6	C10	1.533736
C6	C8	1.524724
C7	C13	1.528526
C7	C12	1.529241
C7	C14	1.526303
C8	C16	1.398520
C8	C15	1.390804
C9	H25	1.091444
C9	H26	1.091800
C9	H27	1.091809
C10	H28	1.092394
C10	H29	1.091943
C10	H30	1.091046
C11	H33	1.091130
C11	H32	1.092363
C11	H31	1.091883
C12	H34	1.086466
C12	H36	1.091409
C12	H35	1.090617
C13	H37	1.086519
C13	H39	1.090762
C13	H38	1.091259
C14	H41	1.089122
C14	H42	1.089560
C14	H40	1.090328
C15	C18	1.390332
C15	H43	1.081471
C16	H44	1.083284
C16	C19	1.383331
C17	C21	1.502129
C17	C18	1.387535
C17	C19	1.392945
C18	H45	1.084225
C19	H46	1.083566
C20	C23	1.448427
C21	H48	1.093398
C21	H47	1.090349
C22	C23	1.357889
C22	C24	1.423438
C24	H49	1.079746

Solvation input


CPCM Dielectric	-0.02533777Eh
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	-1782.31228038	Eh
Nuclear Repulsion	2429.68019989	Eh
Electronic Energy	-4211.99248028	Eh
One Electron Energy	-7270.67009703	Eh
Two Electron Energy	3058.67761676	Eh
Potential Energy	-3559.03255455	Eh
Kinetic Energy	1776.72027417	Eh
Virial Ratio	2.00314738
Dispersion correction	-0.025577603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.50714	-18.84417	1.66297
y	39.71417	-39.20209	0.51208
z	-17.88988	15.54586	-2.34401
μ [Debye]			7.42017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31228038	Eh
Final Single Point Energy	-1782.33785798
CPCM Dielectric	-0.02533777	Eh
Nuclear Repulsion	2429.68019989	Eh
Dispersion correction	-0.025577603	Eh

Report data

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