Cyhalothrin_CONF343_octanol

Title:	Cyhalothrin_CONF343_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455949
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_CONF343_octanol
Cl	1.648604	-3.170890	-1.850009
F	4.467113	-2.505423	-2.693720
F	4.374724	-4.461006	-1.811319
F	5.363458	-2.857946	-0.768541
O	-1.092885	-0.365737	-1.010913
O	-1.382270	-1.709477	0.751337
O	-3.127361	3.837075	0.996402
N	-2.724434	0.108462	-3.841153
C	1.400667	-0.588469	1.659865
C	1.617594	-1.862450	0.925278
C	0.777819	-0.779639	0.282220
C	0.550384	-0.604106	2.905887
C	2.518133	0.424958	1.706534
C	2.913590	-2.213394	0.308433
C	-0.657461	-1.022353	0.080127
C	3.022548	-2.788129	-0.880652
C	-2.475988	-0.458343	-1.303180
C	4.316072	-3.154807	-1.535727
C	-3.310362	0.498604	-0.479391
C	-2.595063	-0.133827	-2.726550
C	-2.785967	1.726626	-0.100410
C	-4.615047	0.154422	-0.153352
C	-3.578933	2.602702	0.628563
C	-5.401045	1.051688	0.553754
C	-4.886808	2.274485	0.956033
C	-1.861715	3.973326	1.502515
C	-1.127971	5.078095	1.094751
C	-1.343867	3.080103	2.432731
C	0.135706	5.292027	1.627297
C	-0.077173	3.304742	2.952347
C	0.668273	4.406479	2.553731
H	1.052961	-2.718549	1.287547
H	1.252858	-0.214809	-0.511593
H	-0.022310	0.319313	3.003404
H	-0.145825	-1.438458	2.940318
H	1.197029	-0.683621	3.781610
H	3.206718	0.199170	2.523080
H	3.096705	0.459623	0.782286
H	2.117293	1.425484	1.878245
H	3.818161	-2.005536	0.868718
H	-2.844207	-1.481646	-1.172242
H	-1.774973	2.005976	-0.371721
H	-5.015270	-0.807119	-0.449548
H	-6.419201	0.790496	0.810170
H	-5.493528	2.971917	1.519660
H	-1.544914	5.765172	0.368944
H	-1.919914	2.223178	2.759883
H	0.707091	6.154110	1.308019
H	0.324961	2.614234	3.682478
H	1.654612	4.574300	2.965807

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	1.724494
F2	C18	1.336211
F3	C18	1.336244
F4	C18	1.331810
O5	C17	1.416676
O5	C15	1.345774
O6	C15	1.203333
O7	C23	1.364881
O7	C26	1.369881
N8	C20	1.147946
C9	C12	1.508574
C9	C13	1.509285
C9	C11	1.523939
C9	C10	1.486507
C10	C11	1.513679
C10	C14	1.477588
C10	H32	1.087637
C11	H33	1.083898
C11	C15	1.469619
C12	H34	1.090959
C12	H36	1.091496
C12	H35	1.087215
C13	H39	1.091426
C13	H37	1.091731
C13	H38	1.090954
C14	H40	1.084146
C14	C16	1.325185
C16	C18	1.495587
C17	C20	1.464743
C17	H41	1.095390
C17	C19	1.513458
C19	C22	1.388152
C19	C21	1.388040
C21	H42	1.083400
C21	C23	1.388418
C22	C24	1.386679
C22	H43	1.082807
C23	C25	1.387624
C24	C25	1.386182
C24	H44	1.081948
C25	H45	1.082680
C26	C27	1.387504
C26	C28	1.389718
C27	H46	1.082918
C27	C29	1.387895
C28	C30	1.387435
C28	H47	1.083134
C29	H48	1.082408
C29	C31	1.387841
C30	C31	1.388672
C30	H49	1.082407
C31	H50	1.082051

Solvation input


CPCM Dielectric	-0.03310920Eh
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	-1928.18577985	Eh
Nuclear Repulsion	3217.24567635	Eh
Electronic Energy	-5145.43145620	Eh
One Electron Energy	-9041.04847156	Eh
Two Electron Energy	3895.61701536	Eh
Potential Energy	-3849.82223708	Eh
Kinetic Energy	1921.63645722	Eh
Virial Ratio	2.00340820
Dispersion correction	-0.028110040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.56128	22.13522	0.57394
y	32.46570	-31.90274	0.56296
z	33.59038	-30.74122	2.84917
μ [Debye]			7.52479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18577985	Eh
Final Single Point Energy	-1928.21388989
CPCM Dielectric	-0.0331092	Eh
Nuclear Repulsion	3217.24567635	Eh
Dispersion correction	-0.028110040	Eh

Report data

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