Cyhalothrin_CONF135_octanol

Title:	Cyhalothrin_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455864
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_CONF135_octanol
Cl	4.621687	-2.043683	1.009396
F	4.280325	-5.235730	-1.175555
F	5.034992	-5.020806	0.827468
F	6.007828	-4.008107	-0.792897
O	-1.775711	-1.689977	-0.054839
O	-0.231636	-0.459881	0.993611
O	-3.284146	3.734257	1.462046
N	-4.946226	-2.473099	0.375640
C	1.208801	-1.196589	-1.761124
C	1.903121	-1.808987	-0.569479
C	0.411130	-1.983984	-0.745189
C	1.109109	0.308328	-1.807826
C	1.349397	-1.820991	-3.127655
C	2.770548	-2.979769	-0.717603
C	-0.514639	-1.287990	0.168712
C	3.934161	-3.170727	-0.106076
C	-2.798811	-1.014538	0.667326
C	4.810060	-4.365721	-0.315761
C	-3.042510	0.379589	0.138018
C	-3.993895	-1.843096	0.493554
C	-3.023359	1.451505	1.015736
C	-3.266734	0.582373	-1.218933
C	-3.251718	2.734645	0.536787
C	-3.483182	1.869962	-1.683881
C	-3.484226	2.951864	-0.815098
C	-2.776591	4.972115	1.170058
C	-3.478632	6.068960	1.648933
C	-1.579007	5.138879	0.485362
C	-2.974339	7.345010	1.442750
C	-1.093349	6.421856	0.276636
C	-1.784887	7.528375	0.751510
H	2.194780	-1.096644	0.193458
H	0.064166	-2.952959	-1.086915
H	1.961569	0.713785	-2.355657
H	0.202975	0.618935	-2.332186
H	1.105374	0.774847	-0.824552
H	0.530696	-1.494009	-3.771063
H	2.284422	-1.510470	-3.597261
H	1.328393	-2.909637	-3.108166
H	2.435512	-3.759214	-1.391441
H	-2.572829	-0.982244	1.738130
H	-2.836004	1.296854	2.071659
H	-3.280446	-0.251024	-1.910407
H	-3.666090	2.037473	-2.737150
H	-3.670751	3.948550	-1.194650
H	-4.408733	5.922569	2.183807
H	-1.021602	4.283917	0.123186
H	-3.521732	8.199249	1.819930
H	-0.159959	6.552727	-0.255687
H	-1.396447	8.525031	0.588274

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	1.728351
F2	C18	1.332959
F3	C18	1.336676
F4	C18	1.337982
O5	C17	1.422840
O5	C15	1.342338
O6	C15	1.202628
O7	C23	1.362490
O7	C26	1.369365
N8	C20	1.147929
C9	C10	1.509016
C9	C12	1.508938
C9	C11	1.512744
C9	C13	1.508990
C10	H32	1.083776
C10	C11	1.512460
C10	C14	1.464616
C11	H33	1.084469
C11	C15	1.475355
C12	H34	1.091422
C12	H35	1.092021
C12	H36	1.088339
C13	H39	1.089023
C13	H38	1.091432
C13	H37	1.091404
C14	C16	1.328317
C14	H40	1.083440
C16	C18	1.496388
C17	H41	1.094866
C17	C20	1.464558
C17	C19	1.511008
C19	C22	1.390221
C19	C21	1.385554
C21	C23	1.388520
C21	H42	1.083509
C22	C24	1.385970
C22	H43	1.082993
C23	C25	1.388826
C24	H44	1.082077
C24	C25	1.387551
C25	H45	1.082698
C26	C27	1.387534
C26	C28	1.389542
C27	C29	1.387489
C27	H46	1.082870
C28	H47	1.082974
C28	C30	1.387610
C29	H48	1.082418
C29	C31	1.387887
C30	C31	1.388566
C30	H49	1.082456
C31	H50	1.082060

Solvation input


CPCM Dielectric	-0.03399621Eh
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	-1928.18991520	Eh
Nuclear Repulsion	3046.69461322	Eh
Electronic Energy	-4974.88452842	Eh
One Electron Energy	-8699.96943878	Eh
Two Electron Energy	3725.08491036	Eh
Potential Energy	-3849.79773488	Eh
Kinetic Energy	1921.60781968	Eh
Virial Ratio	2.00342531
Dispersion correction	-0.024803643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.33542	34.43958	0.10416
y	42.43472	-40.77913	1.65559
z	-14.90954	13.11247	-1.79707
μ [Debye]			6.21640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1899152	Eh
Final Single Point Energy	-1928.21471884
CPCM Dielectric	-0.03399621	Eh
Nuclear Repulsion	3046.69461322	Eh
Dispersion correction	-0.024803643	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License