Cyhalothrin_CONF55_octanol

Title:	Cyhalothrin_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455977
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF55_octanol
Cl	3.525788	-3.453556	1.750087
F	4.779248	-3.812434	-1.906668
F	4.459048	-5.340313	-0.424355
F	5.889436	-3.781964	-0.064272
O	-1.752625	-1.242062	-1.204012
O	-1.054506	-1.456876	0.909292
O	-2.358470	3.649442	-0.456496
N	-4.575277	-1.401886	-2.884753
C	1.491242	-0.156870	-0.534941
C	1.760885	-1.556588	-0.044005
C	0.534051	-1.276497	-0.882570
C	1.122527	0.877881	0.499706
C	2.290454	0.413637	-1.680990
C	2.823047	-2.378517	-0.624400
C	-0.801100	-1.348367	-0.260932
C	3.620185	-3.205221	0.042534
C	-3.092205	-1.131705	-0.750204
C	4.688842	-4.033937	-0.595885
C	-3.375287	0.202483	-0.093983
C	-3.911334	-1.286179	-1.954802
C	-2.734218	1.346825	-0.547705
C	-4.281675	0.271224	0.953515
C	-2.998126	2.564178	0.062559
C	-4.550896	1.499438	1.539905
C	-3.915595	2.651437	1.103812
C	-1.976000	4.691191	0.345111
C	-2.134217	5.969747	-0.169724
C	-1.390532	4.493987	1.589894
C	-1.701728	7.061541	0.569115
C	-0.974502	5.596569	2.322725
C	-1.125858	6.881679	1.819031
H	1.568423	-1.706465	1.012097
H	0.563523	-1.595227	-1.918689
H	2.028569	1.358366	0.873100
H	0.495853	1.657287	0.061109
H	0.597024	0.466221	1.359092
H	3.255875	0.782536	-1.330071
H	2.474670	-0.305394	-2.477877
H	1.755323	1.255572	-2.123351
H	2.968757	-2.310998	-1.695808
H	-3.350420	-1.948760	-0.067836
H	-2.026982	1.311017	-1.367704
H	-4.772864	-0.624547	1.312235
H	-5.262207	1.562665	2.352801
H	-4.138179	3.601283	1.572891
H	-2.587231	6.106020	-1.143833
H	-1.254328	3.496642	1.989553
H	-1.823482	8.057855	0.163954
H	-0.521446	5.444618	3.293957
H	-0.795470	7.735650	2.395522

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	C16	1.728097
F2	C18	1.332437
F3	C18	1.337478
F4	C18	1.336985
O5	C17	1.418660
O5	C15	1.343912
O6	C15	1.202253
O7	C23	1.362489
O7	C26	1.368977
N8	C20	1.148485
C9	C11	1.513481
C9	C13	1.509187
C9	C12	1.509024
C9	C10	1.507626
C10	C11	1.512205
C10	H32	1.083908
C10	C14	1.463084
C11	C15	1.474526
C11	H33	1.084435
C12	H35	1.092045
C12	H36	1.088192
C12	H34	1.091422
C13	H37	1.091452
C13	H38	1.089022
C13	H39	1.091285
C14	H40	1.083377
C14	C16	1.328032
C16	C18	1.495452
C17	C19	1.513545
C17	C20	1.464886
C17	H41	1.095390
C19	C22	1.386909
C19	C21	1.387931
C21	H42	1.083450
C21	C23	1.387090
C22	C24	1.387387
C22	H43	1.082752
C23	C25	1.390529
C24	H44	1.082017
C24	C25	1.385960
C25	H45	1.082491
C26	C27	1.387369
C26	C28	1.389657
C27	C29	1.387423
C27	H46	1.082904
C28	C30	1.387735
C28	H47	1.083040
C29	C31	1.387900
C29	H48	1.082414
C30	H49	1.082423
C30	C31	1.388569
C31	H50	1.082019

Solvation input


CPCM Dielectric	-0.03406414Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18946668	Eh
Nuclear Repulsion	3096.32017661	Eh
Electronic Energy	-5024.50964329	Eh
One Electron Energy	-8799.11468391	Eh
Two Electron Energy	3774.60504062	Eh
Potential Energy	-3849.80287528	Eh
Kinetic Energy	1921.61340859	Eh
Virial Ratio	2.00342215
Dispersion correction	-0.025838789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.21794	29.31925	0.10131
y	48.84410	-46.81925	2.02484
z	3.81253	-2.94455	0.86798
μ [Debye]			5.60560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18946668	Eh
Final Single Point Energy	-1928.21530547
CPCM Dielectric	-0.03406414	Eh
Nuclear Repulsion	3096.32017661	Eh
Dispersion correction	-0.025838789	Eh

Report data

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