Permethrin_cis_CONF156_octanol

Title:	Permethrin_cis_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418079
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_CONF156_octanol
Cl	-5.551311	3.036230	0.162719
Cl	-5.483012	0.289815	-0.710815
O	0.554416	1.665438	1.678277
O	-0.590603	0.447730	0.200723
O	3.526367	-2.748498	-0.943858
C	-1.235194	3.288147	-0.984577
C	-2.423111	2.915268	-0.144641
C	-1.017801	2.802187	0.434185
C	-0.999940	4.764114	-1.197580
C	-0.831219	2.451681	-2.172232
C	-3.251988	1.741074	-0.435073
C	-0.365886	1.511424	0.726128
C	-4.575522	1.706507	-0.336399
C	1.349538	0.525722	2.013813
C	2.323530	0.173696	0.924290
C	2.450378	-1.147150	0.513895
C	3.112017	1.160941	0.339153
C	3.385036	-1.480669	-0.459757
C	4.022521	0.818511	-0.648070
C	4.172348	-0.501069	-1.047071
C	3.372275	-3.842287	-0.138653
C	3.875557	-3.896045	1.155957
C	2.744128	-4.945626	-0.699491
C	3.731400	-5.065417	1.889309
C	2.619260	-6.111805	0.041097
C	3.105228	-6.175878	1.339529
H	-2.965568	3.758381	0.266457
H	-0.771099	3.579893	1.146998
H	-1.304284	5.356785	-0.334099
H	0.057091	4.963775	-1.383417
H	-1.563701	5.120687	-2.061693
H	-1.018707	1.388128	-2.062173
H	-1.376588	2.789853	-3.054253
H	0.233259	2.578254	-2.377145
H	-2.773930	0.828880	-0.763777
H	1.881836	0.825536	2.917373
H	0.717422	-0.326778	2.270498
H	1.812888	-1.906020	0.951851
H	3.020738	2.194192	0.649475
H	4.634920	1.584000	-1.106704
H	4.888826	-0.770077	-1.812868
H	4.379843	-3.043404	1.593100
H	2.363254	-4.891302	-1.711574
H	4.122189	-5.107127	2.898039
H	2.133430	-6.971912	-0.401334
H	3.001967	-7.085076	1.916956

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	1.723208
Cl2	C13	1.723584
O3	C14	1.429600
O3	C12	1.333141
O4	C12	1.207474
O5	C18	1.364448
O5	C21	1.366921
C6	C9	1.509700
C6	C7	1.501891
C6	C8	1.515356
C6	C10	1.507778
C7	C8	1.524048
C7	H27	1.083559
C7	C11	1.466329
C8	H28	1.083416
C8	C12	1.475226
C9	H29	1.090635
C9	H30	1.091657
C9	H31	1.091633
C10	H34	1.091386
C10	H32	1.085546
C10	H33	1.090756
C11	C13	1.327657
C11	H35	1.081057
C14	H37	1.091886
C14	H36	1.090711
C14	C15	1.503211
C15	C17	1.392390
C15	C16	1.388938
C16	H38	1.083551
C16	C18	1.390259
C17	H39	1.082700
C17	C19	1.385960
C18	C20	1.387233
C19	C20	1.386702
C19	H40	1.082290
C20	H41	1.082659
C21	C22	1.390035
C21	C23	1.387971
C22	C24	1.387810
C22	H42	1.082772
C23	C25	1.387096
C23	H43	1.082741
C24	H44	1.082586
C24	C26	1.388335
C25	H45	1.082386
C25	C26	1.387875
C26	H46	1.082001

Solvation input


CPCM Dielectric	-0.02406896Eh
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	-1958.44772112	Eh
Nuclear Repulsion	2450.54018753	Eh
Electronic Energy	-4408.98790864	Eh
One Electron Energy	-7555.19816942	Eh
Two Electron Energy	3146.21026078	Eh
Potential Energy	-3911.02257329	Eh
Kinetic Energy	1952.57485217	Eh
Virial Ratio	2.00300776
Dispersion correction	-0.022003056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.28355	-33.93068	1.35286
y	0.05603	0.98854	1.04456
z	-1.82176	2.54178	0.72002
μ [Debye]			4.71418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44772112	Eh
Final Single Point Energy	-1958.46972417
CPCM Dielectric	-0.02406896	Eh
Nuclear Repulsion	2450.54018753	Eh
Dispersion correction	-0.022003056	Eh

Report data

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