Permethrin_cis_CONF24_octanol

Title:	Permethrin_cis_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418076
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_CONF24_octanol
Cl	-3.756675	-1.122764	1.034765
Cl	-3.424602	-1.600773	-1.787403
O	1.400596	2.619035	0.130724
O	0.138008	1.915769	-1.580252
O	3.002876	-2.082208	1.042992
C	-2.175602	2.984728	0.295237
C	-2.107210	1.498687	0.501381
C	-0.836257	2.337244	0.577660
C	-2.750505	3.794536	1.432324
C	-2.496102	3.562786	-1.059923
C	-2.382322	0.551541	-0.585496
C	0.242854	2.253512	-0.426563
C	-3.086225	-0.565991	-0.450303
C	2.604109	2.547677	-0.624466
C	3.386664	1.300510	-0.312134
C	2.785800	0.176208	0.236438
C	4.749468	1.280769	-0.598653
C	3.543467	-0.964919	0.474248
C	5.496364	0.142492	-0.341044
C	4.900226	-0.991314	0.191356
C	1.710010	-2.436047	0.760402
C	1.223641	-2.454724	-0.541509
C	0.909823	-2.833044	1.821355
C	-0.079595	-2.869405	-0.771137
C	-0.388412	-3.258442	1.574752
C	-0.890395	-3.273647	0.281590
H	-2.429128	1.164701	1.480603
H	-0.469014	2.482072	1.586736
H	-2.510453	3.362851	2.404558
H	-2.363730	4.815451	1.415830
H	-3.837774	3.849045	1.352220
H	-2.107885	2.991379	-1.898301
H	-3.578879	3.628140	-1.181424
H	-2.096997	4.575356	-1.140696
H	-2.020616	0.772528	-1.580306
H	2.401153	2.611596	-1.694933
H	3.182615	3.429706	-0.350410
H	1.734551	0.172601	0.493162
H	5.227928	2.158256	-1.017087
H	6.556251	0.133020	-0.560244
H	5.480121	-1.883757	0.389979
H	1.850343	-2.152547	-1.371431
H	1.302575	-2.812777	2.830431
H	-0.458346	-2.881136	-1.784722
H	-1.011239	-3.570615	2.403164
H	-1.903838	-3.601637	0.094224

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	1.721896
Cl2	C13	1.724271
O3	C12	1.335868
O3	C14	1.422620
O4	C12	1.206674
O5	C21	1.369877
O5	C18	1.365300
C6	C7	1.501829
C6	C8	1.514214
C6	C10	1.507757
C6	C9	1.509725
C7	C8	1.524571
C7	H27	1.083538
C7	C11	1.467676
C8	H28	1.083548
C8	C12	1.476467
C9	H29	1.090512
C9	H31	1.091578
C9	H30	1.091849
C10	H33	1.091531
C10	H34	1.091379
C10	H32	1.086322
C11	H35	1.081348
C11	C13	1.327642
C14	H36	1.091410
C14	H37	1.089840
C14	C15	1.505114
C15	C16	1.387813
C15	C17	1.392737
C16	H38	1.082148
C16	C18	1.390246
C17	H39	1.083510
C17	C19	1.385601
C18	C20	1.386189
C19	C20	1.387208
C19	H40	1.082358
C20	H41	1.082674
C21	C23	1.386913
C21	C22	1.389919
C22	C24	1.386764
C22	H42	1.082976
C23	H43	1.083005
C23	C25	1.388233
C24	H44	1.082102
C24	C26	1.388900
C25	H45	1.082419
C25	C26	1.387258
C26	H46	1.081550

Solvation input


CPCM Dielectric	-0.02289979Eh
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	-1958.44697584	Eh
Nuclear Repulsion	2642.52152198	Eh
Electronic Energy	-4600.96849782	Eh
One Electron Energy	-7939.14962456	Eh
Two Electron Energy	3338.18112674	Eh
Potential Energy	-3911.00925022	Eh
Kinetic Energy	1952.56227438	Eh
Virial Ratio	2.00301384
Dispersion correction	-0.026219963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.73883	-12.50778	0.23105
y	21.93140	-20.22943	1.70196
z	2.84424	-2.30094	0.54329
μ [Debye]			4.57892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44697584	Eh
Final Single Point Energy	-1958.47319581
CPCM Dielectric	-0.02289979	Eh
Nuclear Repulsion	2642.52152198	Eh
Dispersion correction	-0.026219963	Eh

Report data

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