Permethrin_cis_CONF268_octanol

Title:	Permethrin_cis_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411258
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_CONF268_octanol
Cl	-4.123661	3.607862	-0.117226
Cl	-3.160663	3.303570	2.584798
O	0.432050	1.345569	0.167738
O	1.014664	1.779944	-1.938127
O	3.458270	-2.747634	-0.386970
C	-1.859896	-0.312923	-0.995988
C	-2.413524	1.052866	-0.726741
C	-1.132229	0.894376	-1.548816
C	-2.582289	-1.138129	-2.035578
C	-1.289858	-1.163360	0.112243
C	-2.428590	1.639994	0.619755
C	0.202633	1.375481	-1.140572
C	-3.144244	2.701512	0.970402
C	1.714174	1.765269	0.628588
C	2.821606	0.811402	0.270502
C	2.573501	-0.549655	0.117447
C	4.115501	1.298588	0.140841
C	3.621693	-1.411080	-0.177562
C	5.156895	0.424328	-0.139723
C	4.920883	-0.929596	-0.302256
C	2.257214	-3.353277	-0.112739
C	1.834292	-3.523660	1.198719
C	1.510431	-3.845542	-1.171909
C	0.647561	-4.198827	1.444885
C	0.329662	-4.529205	-0.912237
C	-0.106150	-4.705027	0.393391
H	-3.254801	1.340238	-1.347406
H	-1.278933	1.056995	-2.610124
H	-2.986916	-0.522525	-2.839877
H	-1.907021	-1.870099	-2.483137
H	-3.412465	-1.683839	-1.582984
H	-2.086459	-1.772787	0.543327
H	-0.539463	-1.845808	-0.289123
H	-0.830739	-0.609305	0.925520
H	-1.853377	1.171526	1.406651
H	1.941570	2.771061	0.268965
H	1.604989	1.823003	1.712301
H	1.566220	-0.931458	0.217398
H	4.310837	2.358265	0.250776
H	6.165539	0.803316	-0.242721
H	5.730779	-1.610223	-0.532919
H	2.428396	-3.139743	2.019088
H	1.854579	-3.703199	-2.188775
H	0.315398	-4.335158	2.465986
H	-0.252772	-4.918738	-1.737268
H	-1.028718	-5.234565	0.592288

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	1.721529
Cl2	C13	1.723084
O3	C14	1.425613
O3	C12	1.328609
O4	C12	1.207923
O5	C18	1.362694
O5	C21	1.372786
C6	C7	1.498125
C6	C8	1.514163
C6	C10	1.508762
C6	C9	1.511147
C7	C11	1.469013
C7	H27	1.084230
C7	C8	1.530570
C8	H28	1.083670
C8	C12	1.476476
C9	H29	1.090682
C9	H30	1.091822
C9	H31	1.091711
C10	H34	1.085904
C10	H32	1.091700
C10	H33	1.090836
C11	C13	1.327379
C11	H35	1.081452
C14	H36	1.092088
C14	H37	1.090728
C14	C15	1.504823
C15	C16	1.391926
C15	C17	1.388642
C16	C18	1.388449
C16	H38	1.081840
C17	H39	1.083124
C17	C19	1.388362
C18	C20	1.391140
C19	H40	1.082406
C19	C20	1.383918
C20	H41	1.082770
C21	C22	1.388458
C21	C23	1.386308
C22	H42	1.083216
C22	C24	1.387364
C23	C25	1.388899
C23	H43	1.082920
C24	H44	1.082389
C24	C26	1.389229
C25	H45	1.082424
C25	C26	1.387627
C26	H46	1.082175

Solvation input


CPCM Dielectric	-0.02718145Eh
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	-1958.44436016	Eh
Nuclear Repulsion	2598.09635124	Eh
Electronic Energy	-4556.54071140	Eh
One Electron Energy	-7849.43700909	Eh
Two Electron Energy	3292.89629768	Eh
Potential Energy	-3911.01340384	Eh
Kinetic Energy	1952.56904367	Eh
Virial Ratio	2.00300902
Dispersion correction	-0.026588199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.78404	-15.44843	-0.66439
y	-29.55610	28.29539	-1.26072
z	-8.74840	9.50687	0.75847
μ [Debye]			4.10333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44436016	Eh
Final Single Point Energy	-1958.47094836
CPCM Dielectric	-0.02718145	Eh
Nuclear Repulsion	2598.09635124	Eh
Dispersion correction	-0.026588199	Eh

Report data

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