Cyhalothrin_CONF208_octanol

Title:	Cyhalothrin_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455908
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_CONF208_octanol
Cl	3.073693	-5.217213	-2.069459
F	5.884476	-4.826068	-1.200902
F	5.789346	-2.692805	-0.922384
F	5.492345	-3.544904	-2.876346
O	-0.979396	-0.380957	-0.179283
O	-1.033943	-2.249419	-1.402278
O	-1.794141	4.287309	1.523400
N	-2.146235	0.831059	-3.104249
C	1.062152	-2.806997	1.042048
C	1.627093	-3.026318	-0.342432
C	0.875157	-1.756747	-0.027538
C	-0.100105	-3.675524	1.455382
C	1.976670	-2.446529	2.186175
C	3.067174	-2.954375	-0.599862
C	-0.455105	-1.532033	-0.630480
C	3.769394	-3.826405	-1.314514
C	-2.277318	-0.029231	-0.635972
C	5.238225	-3.716595	-1.573925
C	-2.816477	1.058137	0.258113
C	-2.195448	0.436827	-2.026521
C	-2.079104	2.215953	0.473482
C	-4.058124	0.891641	0.853770
C	-2.587412	3.201979	1.305708
C	-4.557045	1.890416	1.677799
C	-3.829163	3.044503	1.914097
C	-2.370793	5.503458	1.792281
C	-3.273287	6.076118	0.905249
C	-1.983361	6.167988	2.945185
C	-3.790205	7.332049	1.185243
C	-2.502157	7.428965	3.208852
C	-3.409110	8.011899	2.335315
H	1.081278	-3.749519	-0.937306
H	1.459169	-0.852730	0.110892
H	-0.743041	-3.146348	2.161581
H	-0.714637	-3.999445	0.616435
H	0.267224	-4.573864	1.954217
H	1.402808	-1.981408	2.989581
H	2.453658	-3.339815	2.593448
H	2.761744	-1.746484	1.902685
H	3.606563	-2.117008	-0.173181
H	-2.950836	-0.890808	-0.612322
H	-1.113544	2.362338	0.002929
H	-4.631233	-0.010418	0.681425
H	-5.521016	1.764853	2.152767
H	-4.226692	3.806030	2.572776
H	-3.564666	5.553707	0.002131
H	-1.278436	5.706384	3.625344
H	-4.490962	7.783438	0.494874
H	-2.198221	7.951770	4.106548
H	-3.813680	8.993238	2.545624

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	1.728667
F2	C18	1.337055
F3	C18	1.332811
F4	C18	1.338042
O5	C15	1.342921
O5	C17	1.420168
O6	C15	1.202235
O7	C26	1.372532
O7	C23	1.361841
N8	C20	1.148625
C9	C11	1.510631
C9	C13	1.508412
C9	C10	1.511306
C9	C12	1.508650
C10	C14	1.464677
C10	H32	1.083886
C10	C11	1.508767
C11	H33	1.085117
C11	C15	1.477712
C12	H36	1.091229
C12	H34	1.091838
C12	H35	1.089223
C13	H39	1.089390
C13	H37	1.091383
C13	H38	1.091489
C14	H40	1.083596
C14	C16	1.328261
C16	C18	1.495599
C17	C20	1.468856
C17	C19	1.507465
C17	H41	1.093847
C19	C21	1.389475
C19	C22	1.387161
C21	H42	1.084046
C21	C23	1.386804
C22	H43	1.082528
C22	C24	1.387623
C23	C25	1.391719
C24	H44	1.081943
C24	C25	1.384762
C25	H45	1.082502
C26	C27	1.388978
C26	C28	1.385962
C27	C29	1.386710
C27	H46	1.083253
C28	H47	1.082873
C28	C30	1.388788
C29	C31	1.389279
C29	H48	1.082322
C30	C31	1.387603
C30	H49	1.082386
C31	H50	1.082097

Solvation input


CPCM Dielectric	-0.03560033Eh
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	-1928.19021903	Eh
Nuclear Repulsion	2977.96951957	Eh
Electronic Energy	-4906.15973860	Eh
One Electron Energy	-8562.80303420	Eh
Two Electron Energy	3656.64329560	Eh
Potential Energy	-3849.79903106	Eh
Kinetic Energy	1921.60881203	Eh
Virial Ratio	2.00342495
Dispersion correction	-0.023397966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.71738	40.20146	-1.51592
y	33.99439	-32.90732	1.08708
z	32.18770	-28.55099	3.63671
μ [Debye]			10.38891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19021903	Eh
Final Single Point Energy	-1928.213617
CPCM Dielectric	-0.03560033	Eh
Nuclear Repulsion	2977.96951957	Eh
Dispersion correction	-0.023397966	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License