Cyhalothrin_CONF31_octanol

Title:	Cyhalothrin_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455944
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_CONF31_octanol
Cl	2.880712	-4.402162	0.584955
F	4.328493	-4.565742	-2.023008
F	5.637855	-3.838078	-0.484008
F	5.001584	-2.523245	-2.065211
O	-1.363169	-0.143383	-1.341422
O	-1.364561	-1.498345	0.434608
O	-3.524000	3.823851	1.107836
N	-3.385301	0.441786	-3.882903
C	1.464275	-0.187636	0.907860
C	1.630108	-1.540993	0.273725
C	0.686607	-0.523372	-0.344666
C	0.780320	-0.140303	2.252490
C	2.533599	0.865892	0.749495
C	2.820066	-1.925111	-0.487282
C	-0.760795	-0.796274	-0.332929
C	3.411581	-3.113724	-0.437466
C	-2.766578	-0.306570	-1.457160
C	4.599746	-3.502842	-1.257467
C	-3.546860	0.519617	-0.460219
C	-3.091235	0.118564	-2.820581
C	-3.108872	1.792526	-0.118473
C	-4.728098	0.010044	0.059005
C	-3.867917	2.550589	0.763081
C	-5.484969	0.789735	0.921083
C	-5.057054	2.056080	1.283401
C	-2.209153	4.152745	1.307859
C	-1.760024	5.346055	0.761771
C	-1.368125	3.362784	2.082236
C	-0.454821	5.755082	0.997493
C	-0.063560	3.780733	2.302528
C	0.399210	4.974079	1.763161
H	1.138993	-2.343629	0.811381
H	1.041235	-0.031131	-1.243086
H	1.534883	-0.134851	3.041057
H	0.189621	0.771442	2.356224
H	0.125769	-0.989475	2.435229
H	3.336561	0.709438	1.471837
H	2.976321	0.884069	-0.245651
H	2.110150	1.855216	0.933538
H	3.240314	-1.186698	-1.159985
H	-3.050481	-1.360609	-1.369565
H	-2.196257	2.195250	-0.541962
H	-5.057774	-0.985254	-0.211275
H	-6.409076	0.401590	1.328423
H	-5.639967	2.663273	1.964469
H	-2.428956	5.950922	0.162304
H	-1.724080	2.437988	2.520090
H	-0.105666	6.687632	0.573257
H	0.591852	3.171005	2.911308
H	1.416865	5.294560	1.943512

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	1.728363
F2	C18	1.337680
F3	C18	1.337270
F4	C18	1.331741
O5	C15	1.343942
O5	C17	1.417597
O6	C15	1.202726
O7	C26	1.370038
O7	C23	1.363206
N8	C20	1.148684
C9	C13	1.509455
C9	C12	1.509326
C9	C10	1.503730
C9	C11	1.512054
C10	H32	1.083740
C10	C11	1.519261
C10	C14	1.463789
C11	H33	1.084076
C11	C15	1.472951
C12	H34	1.091436
C12	H35	1.091313
C12	H36	1.087623
C13	H38	1.089334
C13	H37	1.091331
C13	H39	1.091761
C14	C16	1.328598
C14	H40	1.083693
C16	C18	1.495176
C17	H41	1.095113
C17	C20	1.464602
C17	C19	1.511726
C19	C21	1.388856
C19	C22	1.387293
C21	C23	1.388505
C21	H42	1.083695
C22	H43	1.082754
C22	C24	1.387065
C23	C25	1.388999
C24	H44	1.081922
C24	C25	1.384924
C25	H45	1.082739
C26	C28	1.389614
C26	C27	1.387054
C27	C29	1.387956
C27	H46	1.082910
C28	C30	1.387480
C28	H47	1.083359
C29	H48	1.082375
C29	C31	1.387653
C30	C31	1.388938
C30	H49	1.082565
C31	H50	1.082061

Solvation input


CPCM Dielectric	-0.03428720Eh
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	-1928.18940625	Eh
Nuclear Repulsion	3147.86358815	Eh
Electronic Energy	-5076.05299440	Eh
One Electron Energy	-8901.90366056	Eh
Two Electron Energy	3825.85066615	Eh
Potential Energy	-3849.80710195	Eh
Kinetic Energy	1921.61769570	Eh
Virial Ratio	2.00341988
Dispersion correction	-0.026769467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.91556	26.26197	0.34640
y	40.68530	-39.44691	1.23839
z	19.86396	-18.18625	1.67771
μ [Debye]			5.37295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18940625	Eh
Final Single Point Energy	-1928.21617572
CPCM Dielectric	-0.0342872	Eh
Nuclear Repulsion	3147.86358815	Eh
Dispersion correction	-0.026769467	Eh

Report data

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