Cyhalothrin_CONF36_octanol

Title:	Cyhalothrin_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455957
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_CONF36_octanol
Cl	2.519138	0.574304	1.574039
F	4.224290	-1.121801	3.369761
F	5.296421	-0.595736	1.587198
F	4.677548	-2.633472	1.905608
O	-1.744289	-1.412183	0.194314
O	-2.156537	-3.596393	0.053785
O	-2.224675	3.562757	-0.763096
N	-4.416585	-1.734601	-1.877876
C	0.796559	-2.327326	-1.394442
C	1.072435	-1.712963	-0.045597
C	0.083422	-2.854478	-0.168793
C	0.062330	-1.479229	-2.404639
C	1.809000	-3.250044	-2.028690
C	2.328634	-1.961505	0.660415
C	-1.368933	-2.685698	0.036153
C	3.015807	-1.068796	1.363411
C	-3.132939	-1.139445	0.322884
C	4.306474	-1.362305	2.057173
C	-3.274385	0.333819	0.608295
C	-3.833401	-1.492931	-0.918106
C	-2.693348	1.251895	-0.258703
C	-3.959978	0.756655	1.735931
C	-2.772887	2.604568	0.034035
C	-4.063448	2.117115	1.995381
C	-3.465745	3.042485	1.158003
C	-1.106014	3.282055	-1.505662
C	-1.091747	3.708890	-2.824463
C	-0.002483	2.643850	-0.952008
C	0.040173	3.490997	-3.598361
C	1.113874	2.415537	-1.742526
C	1.141443	2.836731	-3.065626
H	0.643480	-0.728943	0.097256
H	0.422839	-3.828344	0.166680
H	0.782265	-0.950524	-3.031556
H	-0.547831	-2.104314	-3.059590
H	-0.585300	-0.728610	-1.956179
H	2.266888	-3.941328	-1.322239
H	1.331003	-3.851197	-2.803740
H	2.606892	-2.674238	-2.501113
H	2.737134	-2.963207	0.605110
H	-3.573077	-1.724967	1.135285
H	-2.181138	0.910507	-1.150746
H	-4.406370	0.034981	2.407873
H	-4.599940	2.458724	2.870517
H	-3.531358	4.102050	1.370330
H	-1.956750	4.210761	-3.239500
H	-0.009445	2.324730	0.082862
H	0.053256	3.829446	-4.626263
H	1.971418	1.911577	-1.315631
H	2.018410	2.660434	-3.674385

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	1.729399
F2	C18	1.336968
F3	C18	1.337348
F4	C18	1.332867
O5	C17	1.421008
O5	C15	1.337067
O6	C15	1.204158
O7	C23	1.361646
O7	C26	1.371714
N8	C20	1.148767
C9	C11	1.512835
C9	C13	1.509542
C9	C12	1.509589
C9	C10	1.507625
C10	C11	1.515381
C10	C14	1.462280
C10	H32	1.082915
C11	H33	1.084510
C11	C15	1.476423
C12	H34	1.091265
C12	H36	1.088104
C12	H35	1.091782
C13	H39	1.091498
C13	H37	1.089315
C13	H38	1.091132
C14	H40	1.083207
C14	C16	1.327908
C16	C18	1.494414
C17	H41	1.093871
C17	C19	1.507307
C17	C20	1.468215
C19	C22	1.385782
C19	C21	1.390019
C21	H42	1.083811
C21	C23	1.386271
C22	H43	1.082398
C22	C24	1.388838
C23	C25	1.391089
C24	H44	1.081843
C24	C25	1.383749
C25	H45	1.082620
C26	C27	1.386228
C26	C28	1.389827
C27	C29	1.388394
C27	H46	1.082756
C28	H47	1.082978
C28	C30	1.386830
C29	H48	1.082267
C29	C31	1.387323
C30	H49	1.082403
C30	C31	1.388797
C31	H50	1.082007

Solvation input


CPCM Dielectric	-0.03575131Eh
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	-1928.18807834	Eh
Nuclear Repulsion	3269.38985153	Eh
Electronic Energy	-5197.57792987	Eh
One Electron Energy	-9144.74040149	Eh
Two Electron Energy	3947.16247163	Eh
Potential Energy	-3849.81515459	Eh
Kinetic Energy	1921.62707625	Eh
Virial Ratio	2.00341430
Dispersion correction	-0.028830305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.18467	24.01593	0.83126
y	3.00381	-2.60581	0.39801
z	-27.20652	27.48413	0.27761
μ [Debye]			2.44657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18807834	Eh
Final Single Point Energy	-1928.21690865
CPCM Dielectric	-0.03575131	Eh
Nuclear Repulsion	3269.38985153	Eh
Dispersion correction	-0.028830305	Eh

Report data

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