Cyhalothrin_CONF78_octanol

Title:	Cyhalothrin_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455991
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_CONF78_octanol
Cl	4.975090	-1.333343	-1.001387
F	4.469241	-5.071373	-0.091202
F	5.854640	-3.618997	0.686914
F	5.958086	-4.194706	-1.377691
O	-1.134011	-1.127786	0.796423
O	0.288445	0.328547	-0.123612
O	-3.307082	4.263856	-0.395868
N	-3.422219	-1.108754	3.178540
C	0.695405	-2.176711	-2.055137
C	1.892122	-1.936413	-1.173845
C	0.508472	-2.020479	-0.562402
C	0.299466	-1.065815	-2.996186
C	0.427496	-3.551955	-2.617669
C	2.849353	-2.991234	-0.843193
C	-0.081002	-0.805980	0.028558
C	4.163943	-2.835453	-0.733214
C	-1.822952	-0.046543	1.406707
C	5.109014	-3.937686	-0.376482
C	-2.631109	0.763660	0.419966
C	-2.712342	-0.665184	2.392373
C	-2.578450	2.146455	0.487985
C	-3.418180	0.126291	-0.532468
C	-3.341572	2.900656	-0.395167
C	-4.150837	0.893171	-1.424207
C	-4.124056	2.278747	-1.357244
C	-3.271643	4.943154	0.793936
C	-4.067316	4.576556	1.873523
C	-2.447498	6.057224	0.865519
C	-4.020728	5.332525	3.035694
C	-2.421798	6.811599	2.030413
C	-3.200913	6.450581	3.121158
H	2.299738	-0.934443	-1.240073
H	0.265661	-2.937207	-0.036796
H	-0.779820	-1.063252	-3.158339
H	0.590483	-0.077912	-2.646326
H	0.777746	-1.221637	-3.964442
H	0.623107	-4.354219	-1.907256
H	-0.618244	-3.633724	-2.919284
H	1.041611	-3.729456	-3.502158
H	2.449909	-3.980723	-0.655375
H	-1.129807	0.602580	1.951891
H	-1.943465	2.627094	1.223270
H	-3.463987	-0.954439	-0.583360
H	-4.764033	0.409051	-2.172992
H	-4.706408	2.875918	-2.047523
H	-4.721352	3.714942	1.814431
H	-1.835974	6.332516	0.014951
H	-4.638194	5.045118	3.877327
H	-1.780632	7.682383	2.084792
H	-3.172545	7.037010	4.030027

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	1.728066
F2	C18	1.332644
F3	C18	1.337285
F4	C18	1.337685
O5	C15	1.342387
O5	C17	1.419920
O6	C15	1.202829
O7	C23	1.363636
O7	C26	1.370524
N8	C20	1.148363
C9	C10	1.505507
C9	C12	1.508785
C9	C11	1.512485
C9	C13	1.509806
C10	C11	1.515063
C10	H32	1.083735
C10	C14	1.462282
C11	C15	1.473676
C11	H33	1.084255
C12	H35	1.087679
C12	H34	1.091402
C12	H36	1.091124
C13	H39	1.091313
C13	H38	1.091435
C13	H37	1.089302
C14	C16	1.328349
C14	H40	1.083476
C16	C18	1.495104
C17	C19	1.511028
C17	C20	1.464674
C17	H41	1.095005
C19	C21	1.385468
C19	C22	1.390270
C21	C23	1.389652
C21	H42	1.083911
C22	H43	1.082897
C22	C24	1.385673
C23	C25	1.387315
C24	C25	1.387452
C24	H44	1.082155
C25	H45	1.082697
C26	C28	1.387621
C26	C27	1.390323
C27	H46	1.083344
C27	C29	1.387192
C28	C30	1.388063
C28	H47	1.083150
C29	C31	1.389046
C29	H48	1.082688
C30	C31	1.388193
C30	H49	1.082735
C31	H50	1.082010

Solvation input


CPCM Dielectric	-0.03399651Eh
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	-1928.18971916	Eh
Nuclear Repulsion	3045.67798391	Eh
Electronic Energy	-4973.86770307	Eh
One Electron Energy	-8698.13918624	Eh
Two Electron Energy	3724.27148318	Eh
Potential Energy	-3849.80879710	Eh
Kinetic Energy	1921.61907794	Eh
Virial Ratio	2.00341933
Dispersion correction	-0.024550784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.93103	44.98402	-0.94701
y	25.87487	-25.84940	0.02547
z	-7.30264	6.02901	-1.27364
μ [Debye]			4.03468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18971916	Eh
Final Single Point Energy	-1928.21426994
CPCM Dielectric	-0.03399651	Eh
Nuclear Repulsion	3045.67798391	Eh
Dispersion correction	-0.024550784	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License