Cyhalothrin_CONF88_octanol

Title:	Cyhalothrin_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455996
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_CONF88_octanol
Cl	4.970801	-1.842176	-1.679210
F	5.703672	-4.697066	-1.918497
F	4.315284	-5.471232	-0.467561
F	5.896586	-4.147227	0.146563
O	-0.715556	-0.792642	1.283023
O	0.592620	0.414796	-0.067158
O	-3.568692	4.070276	-0.696760
N	-2.633190	-0.197771	3.906556
C	0.519865	-2.346375	-1.611455
C	1.887091	-2.094162	-1.027939
C	0.660673	-1.982595	-0.147777
C	-0.002220	-1.341925	-2.608867
C	0.067527	-3.756116	-1.904623
C	2.812237	-3.204932	-0.799549
C	0.222324	-0.658263	0.329248
C	4.115527	-3.206979	-1.054503
C	-1.359883	0.399885	1.705111
C	5.005432	-4.387151	-0.821362
C	-2.353742	0.906686	0.682834
C	-2.060054	0.046355	2.941738
C	-2.477583	2.273056	0.483373
C	-3.146312	0.009756	-0.024307
C	-3.421939	2.743283	-0.422107
C	-4.062599	0.494947	-0.943888
C	-4.212607	1.859118	-1.141313
C	-3.521457	5.001935	0.304924
C	-2.929040	6.219465	-0.000159
C	-4.092064	4.783233	1.552984
C	-2.906731	7.225817	0.954330
C	-4.051013	5.795684	2.501115
C	-3.460251	7.017856	2.210054
H	2.335196	-1.150415	-1.316701
H	0.479578	-2.795845	0.546208
H	0.408838	-0.343759	-2.476293
H	0.255898	-1.667524	-3.618016
H	-1.090449	-1.271140	-2.554640
H	0.351655	-4.470941	-1.133625
H	-1.020196	-3.787083	-1.985932
H	0.480438	-4.102802	-2.853505
H	2.392123	-4.117346	-0.394711
H	-0.633814	1.181723	1.950950
H	-1.840291	2.960802	1.026899
H	-3.056918	-1.057411	0.133204
H	-4.679955	-0.195248	-1.503546
H	-4.936784	2.238290	-1.851179
H	-2.495332	6.377688	-0.979679
H	-4.569267	3.840662	1.790766
H	-2.447233	8.175609	0.712694
H	-4.492749	5.624837	3.474361
H	-3.435369	7.802559	2.954675

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	1.727553
F2	C18	1.336896
F3	C18	1.332933
F4	C18	1.337385
O5	C15	1.344382
O5	C17	1.419661
O6	C15	1.202378
O7	C26	1.368792
O7	C23	1.363041
N8	C20	1.148458
C9	C10	1.507783
C9	C12	1.508749
C9	C11	1.514766
C9	C13	1.509280
C10	C11	1.513682
C10	H32	1.083900
C10	C14	1.463512
C11	C15	1.474299
C11	H33	1.084337
C12	H36	1.091876
C12	H34	1.087603
C12	H35	1.091339
C13	H39	1.091359
C13	H38	1.091197
C13	H37	1.089101
C14	H40	1.083000
C14	C16	1.327995
C16	C18	1.496359
C17	C19	1.513160
C17	C20	1.464401
C17	H41	1.094935
C19	C21	1.386394
C19	C22	1.390215
C21	H42	1.083769
C21	C23	1.390257
C22	H43	1.082426
C22	C24	1.385865
C23	C25	1.387141
C24	C25	1.386521
C24	H44	1.081996
C25	H45	1.082642
C26	C28	1.389632
C26	C27	1.387953
C27	C29	1.387188
C27	H46	1.082865
C28	C30	1.387694
C28	H47	1.082914
C29	H48	1.082419
C29	C31	1.387975
C30	C31	1.388316
C30	H49	1.082371
C31	H50	1.082053

Solvation input


CPCM Dielectric	-0.03389523Eh
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	-1928.18956891	Eh
Nuclear Repulsion	3039.00289209	Eh
Electronic Energy	-4967.19246099	Eh
One Electron Energy	-8684.59255469	Eh
Two Electron Energy	3717.40009369	Eh
Potential Energy	-3849.79988469	Eh
Kinetic Energy	1921.61031579	Eh
Virial Ratio	2.00342382
Dispersion correction	-0.024904332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.02357	46.77098	-1.25259
y	28.39121	-28.47334	-0.08213
z	-2.20287	1.11871	-1.08415
μ [Debye]			4.21596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18956891	Eh
Final Single Point Energy	-1928.21447324
CPCM Dielectric	-0.03389523	Eh
Nuclear Repulsion	3039.00289209	Eh
Dispersion correction	-0.024904332	Eh

Report data

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