Cyhalothrin_CONF194_octanol

Title:	Cyhalothrin_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455901
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_CONF194_octanol
Cl	2.952235	-5.198185	-1.925084
F	5.849337	-4.426972	-1.395791
F	5.500523	-2.305200	-1.470598
F	5.083271	-3.530640	-3.190994
O	-0.922462	-0.302604	-0.478691
O	-1.324716	-2.500911	-0.666831
O	-1.798037	4.118128	1.665707
N	-2.014800	1.024925	-3.337377
C	1.180733	-2.631173	1.262129
C	1.579938	-2.983073	-0.145006
C	0.798059	-1.711187	0.124843
C	0.147840	-3.506437	1.926958
C	2.212625	-2.096849	2.226147
C	2.957558	-2.838229	-0.615287
C	-0.583247	-1.599776	-0.378130
C	3.618465	-3.702455	-1.376174
C	-2.226176	0.043686	-0.922226
C	5.017753	-3.485945	-1.855948
C	-2.815765	1.063612	0.018471
C	-2.097168	0.590287	-2.277325
C	-2.064390	2.170552	0.395232
C	-4.105430	0.890150	0.497599
C	-2.606304	3.092670	1.275680
C	-4.638782	1.828877	1.370661
C	-3.897280	2.928155	1.769358
C	-2.337245	5.356231	1.902615
C	-3.192188	5.961221	0.989490
C	-1.953162	6.012691	3.062119
C	-3.667713	7.237129	1.252897
C	-2.429054	7.293574	3.307665
C	-3.291510	7.907274	2.410054
H	1.006930	-3.790380	-0.586466
H	1.362819	-0.786923	0.080031
H	0.649530	-4.296556	2.487762
H	-0.449055	-2.928879	2.635170
H	-0.530197	-3.986567	1.225508
H	2.903853	-1.390252	1.768651
H	1.720609	-1.579603	3.051441
H	2.798808	-2.914468	2.649286
H	3.480948	-1.934400	-0.327836
H	-2.878207	-0.832175	-0.980201
H	-1.059989	2.323046	0.017440
H	-4.687932	0.027772	0.199131
H	-5.640622	1.696335	1.757126
H	-4.320983	3.641110	2.465211
H	-3.481233	5.450145	0.079157
H	-1.283795	5.527399	3.761619
H	-4.332951	7.711257	0.542829
H	-2.127695	7.808090	4.211114
H	-3.665054	8.903382	2.607671

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	1.726955
F2	C18	1.337463
F3	C18	1.332562
F4	C18	1.337400
O5	C15	1.344557
O5	C17	1.419968
O6	C15	1.202152
O7	C23	1.362711
O7	C26	1.371047
N8	C20	1.148654
C9	C11	1.512029
C9	C13	1.509846
C9	C10	1.504403
C9	C12	1.508295
C10	C14	1.462867
C10	H32	1.083960
C10	C11	1.517184
C11	H33	1.084078
C11	C15	1.474246
C12	H34	1.091092
C12	H35	1.091522
C12	H36	1.087332
C13	H38	1.091207
C13	H37	1.089210
C13	H39	1.091402
C14	H40	1.083269
C14	C16	1.327642
C16	C18	1.495014
C17	C20	1.466870
C17	C19	1.507573
C17	H41	1.093452
C19	C22	1.386683
C19	C21	1.389903
C21	C23	1.385338
C21	H42	1.083883
C22	H43	1.082630
C22	C24	1.388492
C23	C25	1.391906
C24	H44	1.081945
C24	C25	1.384629
C25	H45	1.082608
C26	C27	1.389510
C26	C28	1.386690
C27	C29	1.386884
C27	H46	1.083260
C28	H47	1.082987
C28	C30	1.388318
C29	C31	1.389113
C29	H48	1.082375
C30	C31	1.387863
C30	H49	1.082481
C31	H50	1.082044

Solvation input


CPCM Dielectric	-0.03328834Eh
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	-1928.18931006	Eh
Nuclear Repulsion	2986.70976600	Eh
Electronic Energy	-4914.89907606	Eh
One Electron Energy	-8580.13372705	Eh
Two Electron Energy	3665.23465099	Eh
Potential Energy	-3849.81582115	Eh
Kinetic Energy	1921.62651109	Eh
Virial Ratio	2.00341523
Dispersion correction	-0.023131144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.83723	37.54861	-1.28862
y	33.72880	-32.63997	1.08883
z	34.09194	-30.88028	3.21167
μ [Debye]			9.22112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18931006	Eh
Final Single Point Energy	-1928.2124412
CPCM Dielectric	-0.03328834	Eh
Nuclear Repulsion	2986.709766	Eh
Dispersion correction	-0.023131144	Eh

Report data

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