Cyhalothrin_CONF153_octanol

Title:	Cyhalothrin_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455877
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_CONF153_octanol
Cl	3.775789	-4.254846	1.016897
F	4.106367	-4.733363	-2.821292
F	3.733486	-6.200918	-1.293163
F	5.555334	-5.067164	-1.264312
O	-1.289427	-0.930433	-0.705619
O	-0.092336	-0.920080	1.188829
O	-2.111277	3.898098	1.756415
N	-4.378632	-2.077055	-0.986698
C	2.255234	-0.420478	-0.816527
C	2.267988	-1.857115	-0.371146
C	0.991166	-1.247351	-0.921190
C	2.398842	0.638555	0.250037
C	2.896012	-0.024807	-2.125043
C	2.925894	-2.900193	-1.158638
C	-0.144867	-1.024954	-0.008780
C	3.585608	-3.945470	-0.672405
C	-2.478211	-0.586788	0.007404
C	4.245158	-4.986459	-1.520438
C	-2.755315	0.887587	-0.141525
C	-3.540677	-1.416600	-0.562187
C	-2.374211	1.743707	0.882360
C	-3.320037	1.393156	-1.306370
C	-2.552092	3.113357	0.734747
C	-3.496620	2.760831	-1.436725
C	-3.111274	3.629918	-0.427293
C	-2.715468	5.106601	1.995304
C	-4.088151	5.198409	2.187179
C	-1.905533	6.226783	2.093756
C	-4.649138	6.434204	2.470634
C	-2.479168	7.455950	2.389719
C	-3.850139	7.565877	2.572176
H	2.278854	-1.995382	0.703754
H	0.713049	-1.534673	-1.928704
H	1.817015	1.526576	-0.004039
H	2.092216	0.304323	1.238119
H	3.445025	0.940723	0.319783
H	3.978990	0.052007	-2.013066
H	2.689304	-0.722098	-2.936063
H	2.526009	0.952863	-2.438359
H	2.865224	-2.814817	-2.236859
H	-2.393876	-0.854436	1.064229
H	-1.938992	1.354604	1.794735
H	-3.624889	0.732817	-2.108712
H	-3.934593	3.162423	-2.340503
H	-3.247410	4.695960	-0.555925
H	-4.714492	4.317533	2.119920
H	-0.836794	6.137239	1.944230
H	-5.718576	6.509376	2.619030
H	-1.848097	8.331500	2.468860
H	-4.294601	8.526486	2.795879

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	1.727896
F2	C18	1.332495
F3	C18	1.337301
F4	C18	1.337414
O5	C15	1.343330
O5	C17	1.428181
O6	C15	1.203339
O7	C26	1.372077
O7	C23	1.361595
N8	C20	1.148294
C9	C13	1.509757
C9	C12	1.509878
C9	C11	1.514114
C9	C10	1.504145
C10	C14	1.463214
C10	H32	1.083811
C10	C11	1.518102
C11	C15	1.473948
C11	H33	1.083968
C12	H34	1.091631
C12	H35	1.087215
C12	H36	1.091178
C13	H38	1.089356
C13	H37	1.091458
C13	H39	1.091287
C14	C16	1.328250
C14	H40	1.083296
C16	C18	1.495936
C17	C19	1.507564
C17	H41	1.093447
C17	C20	1.463508
C19	C21	1.387992
C19	C22	1.389739
C21	H42	1.083164
C21	C23	1.389018
C22	C24	1.385175
C22	H43	1.082929
C23	C25	1.389193
C24	C25	1.386635
C24	H44	1.081624
C25	H45	1.082370
C26	C28	1.385819
C26	C27	1.389066
C27	H46	1.082945
C27	C29	1.386450
C28	C30	1.388345
C28	H47	1.082857
C29	H48	1.082298
C29	C31	1.389026
C30	H49	1.082175
C30	C31	1.387421
C31	H50	1.081831

Solvation input


CPCM Dielectric	-0.03152538Eh
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	-1928.18972236	Eh
Nuclear Repulsion	3009.54654947	Eh
Electronic Energy	-4937.73627183	Eh
One Electron Energy	-8625.78367569	Eh
Two Electron Energy	3688.04740386	Eh
Potential Energy	-3849.81022708	Eh
Kinetic Energy	1921.62050472	Eh
Virial Ratio	2.00341858
Dispersion correction	-0.023783516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.01048	27.15490	0.14442
y	57.91025	-54.66871	3.24154
z	3.94368	-4.62824	-0.68456
μ [Debye]			8.42906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18972236	Eh
Final Single Point Energy	-1928.21350587
CPCM Dielectric	-0.03152538	Eh
Nuclear Repulsion	3009.54654947	Eh
Dispersion correction	-0.023783516	Eh

Report data

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