Cyhalothrin_CONF75_octanol

Title:	Cyhalothrin_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455989
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_CONF75_octanol
Cl	2.768563	-5.072245	-1.627153
F	5.339216	-3.678662	-2.430889
F	5.602721	-4.943785	-0.716109
F	5.707586	-2.803668	-0.498478
O	-0.550630	0.170742	-0.622512
O	-1.202562	-1.970443	-0.717594
O	-3.327308	3.817578	2.184614
N	-1.178182	2.539711	-2.840965
C	1.024054	-2.307776	1.464744
C	1.548593	-2.760645	0.129758
C	0.904112	-1.391874	0.266004
C	-0.179688	-3.031708	2.016362
C	1.981702	-1.860366	2.543082
C	2.983159	-2.823721	-0.148893
C	-0.386957	-1.143738	-0.402154
C	3.593505	-3.756332	-0.870717
C	-1.783772	0.600100	-1.200717
C	5.066243	-3.789501	-1.125946
C	-2.748371	1.038374	-0.127394
C	-1.434319	1.692023	-2.110201
C	-2.579193	2.265279	0.503466
C	-3.766706	0.178393	0.264315
C	-3.455642	2.638536	1.512415
C	-4.620267	0.556007	1.290825
C	-4.475626	1.785392	1.912859
C	-2.989297	4.960458	1.507357
C	-2.102582	5.827915	2.129644
C	-3.550093	5.279783	0.275589
C	-1.777554	7.028098	1.512773
C	-3.206759	6.478024	-0.333762
C	-2.321309	7.356144	0.277910
H	0.935398	-3.504798	-0.364988
H	1.577492	-0.542415	0.270698
H	0.155943	-3.837035	2.672230
H	-0.798170	-2.358314	2.612737
H	-0.807093	-3.479265	1.249334
H	2.801378	-1.248938	2.167647
H	1.450643	-1.265789	3.288368
H	2.412250	-2.723633	3.053848
H	3.601970	-2.039688	0.270410
H	-2.230503	-0.192918	-1.807066
H	-1.775383	2.930835	0.209021
H	-3.895503	-0.777053	-0.227601
H	-5.416221	-0.107886	1.601349
H	-5.150804	2.087334	2.703699
H	-1.675199	5.566857	3.090498
H	-4.251264	4.609885	-0.207017
H	-1.087445	7.705046	2.000287
H	-3.642878	6.726405	-1.293459
H	-2.060438	8.289960	-0.202698

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	1.727528
F2	C18	1.337788
F3	C18	1.337216
F4	C18	1.333005
O5	C15	1.342834
O5	C17	1.428044
O6	C15	1.203393
O7	C23	1.363254
O7	C26	1.370804
N8	C20	1.148128
C9	C13	1.509993
C9	C11	1.513354
C9	C10	1.504134
C9	C12	1.509091
C10	H32	1.083764
C10	C14	1.462739
C10	C11	1.519030
C11	H33	1.083994
C11	C15	1.474743
C12	H34	1.091496
C12	H36	1.087325
C12	H35	1.091624
C13	H39	1.091551
C13	H38	1.091328
C13	H37	1.089341
C14	C16	1.327899
C14	H40	1.083259
C16	C18	1.495058
C17	C20	1.463412
C17	H41	1.093666
C17	C19	1.508164
C19	C22	1.389248
C19	C21	1.389929
C21	C23	1.387610
C21	H42	1.084331
C22	C24	1.387401
C22	H43	1.082334
C23	C25	1.388732
C24	C25	1.385364
C24	H44	1.081999
C25	H45	1.082803
C26	C27	1.387799
C26	C28	1.390580
C27	C29	1.388025
C27	H46	1.083535
C28	C30	1.387432
C28	H47	1.083196
C29	C31	1.388586
C29	H48	1.082672
C30	C31	1.388978
C30	H49	1.083010
C31	H50	1.082151

Solvation input


CPCM Dielectric	-0.03181867Eh
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	-1928.18978903	Eh
Nuclear Repulsion	3035.57478487	Eh
Electronic Energy	-4963.76457390	Eh
One Electron Energy	-8677.97749197	Eh
Two Electron Energy	3714.21291807	Eh
Potential Energy	-3849.78713333	Eh
Kinetic Energy	1921.59734431	Eh
Virial Ratio	2.00343071
Dispersion correction	-0.024080375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.00732	36.99907	-1.00825
y	32.75581	-32.52130	0.23450
z	25.23197	-23.10426	2.12771
μ [Debye]			6.01431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18978903	Eh
Final Single Point Energy	-1928.2138694
CPCM Dielectric	-0.03181867	Eh
Nuclear Repulsion	3035.57478487	Eh
Dispersion correction	-0.024080375	Eh

Report data

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