Permethrin_cis_CONF97_octanol

Title:	Permethrin_cis_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461123
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF97_octanol
Cl	-1.304678	0.185200	1.514081
Cl	-1.778114	-1.276224	-0.935975
O	0.147495	2.617834	-0.895318
O	0.736862	3.758158	0.932660
O	1.534026	-2.538881	-1.091938
C	-2.618513	3.892323	-0.573655
C	-2.663217	2.564416	0.101367
C	-1.555001	3.546051	0.454866
C	-3.623133	4.926468	-0.122729
C	-2.299987	3.989996	-2.044806
C	-2.438407	1.303654	-0.636871
C	-0.117894	3.322792	0.194554
C	-1.909004	0.217836	-0.093698
C	1.514363	2.289083	-1.195524
C	1.911068	1.016247	-0.506316
C	1.552344	-0.200423	-1.073424
C	2.591120	1.034274	0.707908
C	1.874284	-1.391893	-0.437465
C	2.911154	-0.160620	1.333877
C	2.559747	-1.379472	0.771550
C	1.349900	-3.705497	-0.399325
C	0.480732	-3.782033	0.682551
C	2.017132	-4.832961	-0.854217
C	0.289229	-5.003295	1.311179
C	1.808735	-6.050989	-0.221439
C	0.949600	-6.140856	0.864266
H	-3.391854	2.465070	0.902328
H	-1.688972	4.033237	1.413579
H	-4.562532	4.808982	-0.666839
H	-3.845075	4.844700	0.942162
H	-3.254237	5.936901	-0.309553
H	-1.834734	4.950726	-2.272818
H	-1.641964	3.208465	-2.414883
H	-3.226914	3.932542	-2.619166
H	-2.780317	1.236616	-1.663541
H	1.536623	2.166419	-2.277536
H	2.178680	3.112915	-0.934880
H	1.028621	-0.227473	-2.021822
H	2.877246	1.974766	1.159735
H	3.449383	-0.149910	2.272900
H	2.832443	-2.300030	1.271271
H	-0.044908	-2.902540	1.032483
H	2.689644	-4.757520	-1.699715
H	-0.387882	-5.064457	2.153491
H	2.328398	-6.930923	-0.578190
H	0.792993	-7.090837	1.358288

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	C13	1.717914
Cl2	C13	1.720110
O3	C12	1.324846
O3	C14	1.437543
O4	C12	1.210352
O5	C21	1.369163
O5	C18	1.363705
C6	C10	1.508404
C6	C9	1.510646
C6	C8	1.519479
C6	C7	1.490299
C7	H27	1.087345
C7	C11	1.478193
C7	C8	1.522075
C8	H28	1.083711
C8	C12	1.477458
C9	H31	1.091770
C9	H30	1.090842
C9	H29	1.091938
C10	H33	1.086620
C10	H32	1.091537
C10	H34	1.091963
C11	C13	1.324502
C11	H35	1.084181
C14	H36	1.089170
C14	H37	1.089932
C14	C15	1.500831
C15	C17	1.391810
C15	C16	1.389453
C16	H38	1.083733
C16	C18	1.388413
C17	C19	1.386373
C17	H39	1.081915
C18	C20	1.389867
C19	H40	1.082391
C19	C20	1.387551
C20	H41	1.082364
C21	C22	1.389880
C21	C23	1.386831
C22	H42	1.082709
C22	C24	1.386841
C23	H43	1.082973
C23	C25	1.388319
C24	H44	1.082455
C24	C26	1.389196
C25	C26	1.387424
C25	H45	1.082407
C26	H46	1.082149

Solvation input


CPCM Dielectric	-0.02486463Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.44251590	Eh
Nuclear Repulsion	2694.44182366	Eh
Electronic Energy	-4652.88433956	Eh
One Electron Energy	-8043.48781304	Eh
Two Electron Energy	3390.60347348	Eh
Potential Energy	-3911.02195500	Eh
Kinetic Energy	1952.57943910	Eh
Virial Ratio	2.00300273
Dispersion correction	-0.028592920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41360	0.39393	-1.01967
y	14.71311	-14.58785	0.12526
z	-4.52178	3.85356	-0.66821
μ [Debye]			3.11506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4425159	Eh
Final Single Point Energy	-1958.47110882
CPCM Dielectric	-0.02486463	Eh
Nuclear Repulsion	2694.44182366	Eh
Dispersion correction	-0.028592920	Eh

Report data

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