Cyhalothrin_CONF202_octanol

Title:	Cyhalothrin_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455905
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_CONF202_octanol
Cl	2.490973	-5.434383	-0.227678
F	5.279799	-3.411356	-2.013082
F	4.218240	-5.138866	-2.738876
F	5.365771	-5.268464	-0.929828
O	-0.832002	-0.220628	-1.153016
O	-1.091668	-1.820565	0.388539
O	-2.731625	4.495104	0.159540
N	-2.697410	0.582866	-3.760638
C	1.888628	-1.170388	1.050016
C	1.830443	-2.380777	0.159195
C	1.106043	-1.105224	-0.243063
C	1.188412	-1.256519	2.383974
C	3.143808	-0.331945	1.104584
C	2.986834	-2.810613	-0.627639
C	-0.368342	-1.118393	-0.269595
C	3.356715	-4.069144	-0.838309
C	-2.247560	-0.101354	-1.280264
C	4.559704	-4.466499	-1.633691
C	-2.802729	0.914220	-0.313505
C	-2.481920	0.288209	-2.671995
C	-2.507801	2.261722	-0.478720
C	-3.571399	0.489302	0.761666
C	-3.005837	3.189165	0.424563
C	-4.057524	1.427170	1.660903
C	-3.787311	2.776723	1.499374
C	-2.708356	5.419963	1.171464
C	-3.458343	6.573731	1.005653
C	-1.912909	5.241111	2.296037
C	-3.407619	7.563304	1.978299
C	-1.881525	6.232222	3.265807
C	-2.626643	7.394446	3.112532
H	1.183231	-3.172326	0.518809
H	1.566600	-0.519241	-1.030159
H	0.368491	-1.970124	2.399565
H	1.905901	-1.568278	3.145161
H	0.797665	-0.281098	2.679785
H	3.890758	-0.803110	1.746117
H	3.596818	-0.163590	0.128296
H	2.916503	0.648101	1.527424
H	3.599185	-2.034825	-1.071234
H	-2.738448	-1.067698	-1.131596
H	-1.903835	2.605535	-1.311744
H	-3.795737	-0.561043	0.894179
H	-4.664608	1.106689	2.497362
H	-4.193417	3.493337	2.201560
H	-4.071101	6.698440	0.121551
H	-1.318652	4.343207	2.414354
H	-3.990135	8.466307	1.848360
H	-1.262888	6.095446	4.143380
H	-2.594670	8.165220	3.871545

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	1.728079
F2	C18	1.332592
F3	C18	1.337950
F4	C18	1.337279
O5	C15	1.342161
O5	C17	1.426262
O6	C15	1.203905
O7	C23	1.360480
O7	C26	1.371093
N8	C20	1.148217
C9	C12	1.509028
C9	C13	1.510444
C9	C11	1.512858
C9	C10	1.503991
C10	C14	1.463252
C10	H32	1.083861
C10	C11	1.521053
C11	H33	1.083978
C11	C15	1.474683
C12	H35	1.091508
C12	H36	1.091620
C12	H34	1.087081
C13	H39	1.091307
C13	H37	1.091556
C13	H38	1.089357
C14	C16	1.328568
C14	H40	1.083327
C16	C18	1.495896
C17	C19	1.508054
C17	C20	1.464104
C17	H41	1.094026
C19	C22	1.388309
C19	C21	1.389259
C21	C23	1.387123
C21	H42	1.084855
C22	H43	1.082179
C22	C24	1.387278
C23	C25	1.391412
C24	H44	1.082092
C24	C25	1.385785
C25	H45	1.082369
C26	C27	1.386057
C26	C28	1.389024
C27	C29	1.388477
C27	H46	1.082895
C28	C30	1.386989
C28	H47	1.083223
C29	H48	1.082416
C29	C31	1.387415
C30	H49	1.082383
C30	C31	1.389050
C31	H50	1.082227

Solvation input


CPCM Dielectric	-0.03231715Eh
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	-1928.18996121	Eh
Nuclear Repulsion	3013.34617506	Eh
Electronic Energy	-4941.53613628	Eh
One Electron Energy	-8633.35138459	Eh
Two Electron Energy	3691.81524831	Eh
Potential Energy	-3849.79592691	Eh
Kinetic Energy	1921.60596570	Eh
Virial Ratio	2.00342630
Dispersion correction	-0.023676367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.19104	27.22408	0.03304
y	47.98450	-46.29405	1.69044
z	29.25161	-26.51044	2.74117
μ [Debye]			8.18630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18996121	Eh
Final Single Point Energy	-1928.21363758
CPCM Dielectric	-0.03231715	Eh
Nuclear Repulsion	3013.34617506	Eh
Dispersion correction	-0.023676367	Eh

Report data

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