Permethrin_cis_CONF15_octanol

Title:	Permethrin_cis_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411263
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF15_octanol
Cl	-4.023715	-0.824454	-0.594353
Cl	-2.342886	-0.930510	-2.935930
O	1.376472	2.351282	1.410586
O	0.646405	2.535111	-0.688701
O	2.791801	-2.412425	0.220970
C	-2.167997	2.815431	0.610658
C	-2.004852	1.334049	0.433703
C	-0.903149	2.147976	1.107171
C	-3.120382	3.266342	1.691761
C	-2.164746	3.728725	-0.589612
C	-1.824524	0.714954	-0.886254
C	0.417129	2.364842	0.485105
C	-2.623196	-0.216151	-1.393052
C	2.729418	2.449026	0.957533
C	3.152193	1.237447	0.174591
C	2.764607	-0.029606	0.597353
C	3.936456	1.377361	-0.963121
C	3.132096	-1.142959	-0.145025
C	4.331869	0.252110	-1.673097
C	3.921825	-1.011301	-1.279831
C	1.605598	-2.670291	0.851220
C	1.633114	-3.596195	1.884049
C	0.405807	-2.095096	0.446423
C	0.451131	-3.947829	2.520672
C	-0.765026	-2.446121	1.102218
C	-0.750884	-3.369591	2.139228
H	-2.559261	0.728971	1.142630
H	-0.856047	2.003522	2.179929
H	-4.139527	3.322964	1.304638
H	-3.125554	2.586361	2.544689
H	-2.848084	4.258159	2.058094
H	-3.185772	3.833480	-0.961087
H	-1.813798	4.724037	-0.312118
H	-1.553943	3.379843	-1.416640
H	-0.992261	1.019517	-1.507090
H	2.878054	3.360505	0.374585
H	3.314786	2.544247	1.872761
H	2.170632	-0.146095	1.495853
H	4.231877	2.363028	-1.300706
H	4.944994	0.360022	-2.558385
H	4.208475	-1.888209	-1.846444
H	2.573098	-4.043030	2.182864
H	0.373353	-1.385032	-0.371084
H	0.476313	-4.674108	3.322880
H	-1.699988	-2.000443	0.789505
H	-1.670681	-3.638159	2.641670

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	1.723196
Cl2	C13	1.723182
O3	C14	1.430131
O3	C12	1.333056
O4	C12	1.208048
O5	C21	1.367767
O5	C18	1.364294
C6	C7	1.500807
C6	C8	1.513890
C6	C10	1.508232
C6	C9	1.509683
C7	C8	1.526364
C7	H27	1.084466
C7	C11	1.469042
C8	H28	1.083464
C8	C12	1.475510
C9	H31	1.091809
C9	H29	1.091662
C9	H30	1.090819
C10	H33	1.091244
C10	H34	1.085714
C10	H32	1.091541
C11	H35	1.082062
C11	C13	1.327282
C14	H36	1.092115
C14	H37	1.090580
C14	C15	1.503217
C15	C17	1.388896
C15	C16	1.390818
C16	C18	1.387706
C16	H38	1.083364
C17	C19	1.388023
C17	H39	1.082948
C18	C20	1.388809
C19	H40	1.082267
C19	C20	1.385280
C20	H41	1.082675
C21	C23	1.390758
C21	C22	1.387368
C22	H42	1.082830
C22	C24	1.387811
C23	H43	1.083311
C23	C25	1.387132
C24	H44	1.082429
C24	C26	1.387335
C25	C26	1.388664
C25	H45	1.081930
C26	H46	1.081944

Solvation input


CPCM Dielectric	-0.02315625Eh
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	-1958.44689614	Eh
Nuclear Repulsion	2651.88175023	Eh
Electronic Energy	-4610.32864637	Eh
One Electron Energy	-7957.58714496	Eh
Two Electron Energy	3347.25849859	Eh
Potential Energy	-3911.01406023	Eh
Kinetic Energy	1952.56716409	Eh
Virial Ratio	2.00301128
Dispersion correction	-0.026563680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.37823	-9.40328	-0.02506
y	17.73176	-16.62333	1.10843
z	15.72695	-14.22216	1.50479
μ [Debye]			4.75094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44689614	Eh
Final Single Point Energy	-1958.47345982
CPCM Dielectric	-0.02315625	Eh
Nuclear Repulsion	2651.88175023	Eh
Dispersion correction	-0.026563680	Eh

Report data

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