Cyhalothrin_CONF196_octanol

Title:	Cyhalothrin_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455902
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_CONF196_octanol
Cl	2.066008	-2.511672	-3.288985
F	4.834851	-1.328031	-3.247477
F	4.908215	-3.474145	-3.252193
F	5.508756	-2.382206	-1.498082
O	-0.972636	-1.164006	0.224809
O	-0.234145	-0.090514	2.036478
O	-2.896731	4.427048	0.723458
N	-3.841865	-1.651431	-1.317232
C	1.168136	-3.242797	1.096045
C	1.500761	-2.532373	-0.190089
C	1.160860	-1.731037	1.055348
C	-0.123121	-4.023505	1.147387
C	2.262223	-3.875555	1.921463
C	2.868245	-2.468889	-0.710147
C	-0.062361	-0.911523	1.172822
C	3.211219	-2.462719	-1.994146
C	-2.176861	-0.410762	0.268894
C	4.621680	-2.411213	-2.492114
C	-1.980065	1.008303	-0.211144
C	-3.100457	-1.122459	-0.617975
C	-2.529487	2.049301	0.521218
C	-1.266168	1.255332	-1.377933
C	-2.350355	3.356245	0.083159
C	-1.100093	2.563834	-1.802448
C	-1.632892	3.617502	-1.075833
C	-3.026266	4.440134	2.086797
C	-2.007952	4.014192	2.931131
C	-4.202665	4.964416	2.602350
C	-2.185024	4.108665	4.303882
C	-4.359909	5.064409	3.977302
C	-3.356986	4.632170	4.833655
H	0.720220	-2.575314	-0.939666
H	1.994496	-1.266052	1.569601
H	-0.545543	-4.004656	2.153935
H	-0.880995	-3.662462	0.455573
H	0.073079	-5.066899	0.894026
H	3.165562	-3.269529	1.978958
H	1.912641	-4.030860	2.943725
H	2.534283	-4.850638	1.513189
H	3.671929	-2.422118	0.015550
H	-2.611953	-0.417986	1.273558
H	-3.089876	1.835876	1.423460
H	-0.841168	0.442390	-1.953373
H	-0.543538	2.769527	-2.707188
H	-1.497120	4.639520	-1.406493
H	-1.083939	3.615258	2.531143
H	-4.985013	5.296711	1.931360
H	-1.393068	3.775408	4.962126
H	-5.276977	5.476937	4.377757
H	-3.485113	4.706080	5.905522

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	1.729310
F2	C18	1.337647
F3	C18	1.337777
F4	C18	1.332608
O5	C17	1.421083
O5	C15	1.338311
O6	C15	1.203938
O7	C26	1.369541
O7	C23	1.362031
N8	C20	1.148241
C9	C12	1.509797
C9	C10	1.506480
C9	C13	1.509544
C9	C11	1.512325
C10	C14	1.464412
C10	H32	1.083030
C10	C11	1.519469
C11	H33	1.084258
C11	C15	1.477049
C12	H35	1.087810
C12	H34	1.091758
C12	H36	1.091493
C13	H37	1.089309
C13	H39	1.091554
C13	H38	1.091488
C14	H40	1.083850
C14	C16	1.329031
C16	C18	1.496671
C17	H41	1.094855
C17	C19	1.510930
C17	C20	1.464950
C19	C22	1.389989
C19	C21	1.386324
C21	H42	1.083341
C21	C23	1.389995
C22	C24	1.385630
C22	H43	1.082881
C23	C25	1.387902
C24	C25	1.386384
C24	H44	1.081951
C25	H45	1.082724
C26	C28	1.387293
C26	C27	1.389709
C27	C29	1.387345
C27	H46	1.083023
C28	C30	1.387522
C28	H47	1.082920
C29	C31	1.388601
C29	H48	1.082377
C30	C31	1.387813
C30	H49	1.082385
C31	H50	1.082025

Solvation input


CPCM Dielectric	-0.03420029Eh
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	-1928.18788110	Eh
Nuclear Repulsion	3105.34085776	Eh
Electronic Energy	-5033.52873887	Eh
One Electron Energy	-8817.29514840	Eh
Two Electron Energy	3783.76640954	Eh
Potential Energy	-3849.78636244	Eh
Kinetic Energy	1921.59848134	Eh
Virial Ratio	2.00342912
Dispersion correction	-0.025140683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.61222	29.20653	0.59431
y	11.18369	-11.38536	-0.20167
z	37.16747	-35.06097	2.10650
μ [Debye]			5.58689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1878811	Eh
Final Single Point Energy	-1928.21302179
CPCM Dielectric	-0.03420029	Eh
Nuclear Repulsion	3105.34085776	Eh
Dispersion correction	-0.025140683	Eh

Report data

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