Cyhalothrin_CONF11_octanol

Title:	Cyhalothrin_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455846
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_CONF11_octanol
Cl	3.169532	-0.522806	-2.186975
F	5.508185	-1.137473	-0.292109
F	4.476041	-0.443913	1.466090
F	4.828705	0.892458	-0.183541
O	-2.316908	-1.468962	1.191720
O	-1.977223	-1.602703	-1.009885
O	-1.792137	3.406562	-0.177001
N	-5.043510	-2.763738	-0.389325
C	0.535826	-3.259698	-0.177420
C	0.963790	-1.833753	-0.394680
C	-0.205234	-2.140114	0.521159
C	-0.070323	-3.994640	-1.346507
C	1.364964	-4.153787	0.712962
C	2.209171	-1.337216	0.195325
C	-1.554730	-1.720586	0.109410
C	3.207000	-0.779289	-0.479122
C	-3.642410	-1.030195	0.982401
C	4.504198	-0.364111	0.136190
C	-3.764040	0.372209	0.411289
C	-4.400022	-2.006123	0.186003
C	-2.666514	1.223526	0.394593
C	-5.005781	0.815563	-0.022439
C	-2.817588	2.518842	-0.085936
C	-5.141667	2.116110	-0.486501
C	-4.056273	2.971965	-0.525382
C	-0.554273	3.084778	0.326268
C	-0.330522	3.101397	1.695473
C	0.469205	2.799134	-0.563236
C	0.942316	2.826344	2.174551
C	1.740960	2.536788	-0.071937
C	1.979789	2.543364	1.295423
H	0.697805	-1.423629	-1.362250
H	-0.013975	-2.055595	1.584938
H	0.715145	-4.542344	-1.870140
H	-0.808400	-4.723607	-1.006866
H	-0.548343	-3.340368	-2.070822
H	0.780114	-5.023905	1.015653
H	2.244007	-4.516210	0.177183
H	1.706718	-3.660076	1.621967
H	2.336784	-1.461375	1.264107
H	-4.090472	-1.038089	1.980450
H	-1.700944	0.892320	0.752175
H	-5.869241	0.162231	-0.000488
H	-6.108336	2.466166	-0.823849
H	-4.161083	3.984399	-0.894422
H	-1.139565	3.330168	2.378370
H	0.276173	2.794363	-1.628743
H	1.122977	2.838849	3.241621
H	2.544278	2.329807	-0.765851
H	2.971421	2.339052	1.676945

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	1.727411
F2	C18	1.337729
F3	C18	1.332590
F4	C18	1.336600
O5	C15	1.347451
O5	C17	1.411838
O6	C15	1.202172
O7	C23	1.359371
O7	C26	1.374457
N8	C20	1.148503
C9	C10	1.504551
C9	C13	1.509849
C9	C12	1.508085
C9	C11	1.513490
C10	H32	1.084039
C10	C14	1.464796
C10	C11	1.516323
C11	H33	1.084135
C11	C15	1.471965
C12	H35	1.091562
C12	H36	1.086834
C12	H34	1.091390
C13	H38	1.091387
C13	H39	1.089420
C13	H37	1.091227
C14	H40	1.083511
C14	C16	1.327337
C16	C18	1.494558
C17	C19	1.519112
C17	H41	1.094040
C17	C20	1.469919
C19	C22	1.388021
C19	C21	1.389094
C21	H42	1.081613
C21	C23	1.389811
C22	C24	1.387531
C22	H43	1.082999
C23	C25	1.390242
C24	C25	1.382780
C24	H44	1.082031
C25	H45	1.082681
C26	C27	1.387466
C26	C28	1.385755
C27	H46	1.083160
C27	C29	1.387547
C28	C30	1.388366
C28	H47	1.082862
C29	C31	1.388990
C29	H48	1.082328
C30	H49	1.081516
C30	C31	1.388076
C31	H50	1.081960

Solvation input


CPCM Dielectric	-0.03496731Eh
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	-1928.18677101	Eh
Nuclear Repulsion	3312.31227436	Eh
Electronic Energy	-5240.49904537	Eh
One Electron Energy	-9231.46279838	Eh
Two Electron Energy	3990.96375300	Eh
Potential Energy	-3849.80915881	Eh
Kinetic Energy	1921.62238780	Eh
Virial Ratio	2.00341606
Dispersion correction	-0.029333089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.22332	27.73155	0.50823
y	-7.92064	7.90773	-0.01291
z	6.92533	-4.60982	2.31551
μ [Debye]			6.02576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18677101	Eh
Final Single Point Energy	-1928.2161041
CPCM Dielectric	-0.03496731	Eh
Nuclear Repulsion	3312.31227436	Eh
Dispersion correction	-0.029333089	Eh

Report data

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