Permethrin_trans_CONF4_water

Title:	Permethrin_trans_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417732
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF4_water
Cl	3.742510	-0.090252	-1.627808
Cl	4.540375	0.700346	1.031083
O	-2.056127	-2.224484	0.870253
O	-1.399684	-1.804560	-1.227136
O	-2.398970	2.782740	0.716212
C	1.287197	-3.068888	-0.151436
C	1.399719	-1.574048	-0.224023
C	0.224171	-2.198175	0.491976
C	2.179843	-3.820901	0.804635
C	1.008583	-3.824562	-1.425930
C	2.394687	-0.838474	0.573886
C	-1.128878	-2.051018	-0.075114
C	3.420623	-0.174379	0.060602
C	-3.421686	-2.027911	0.516287
C	-3.761423	-0.582992	0.267937
C	-2.910372	0.441744	0.652853
C	-4.972120	-0.272387	-0.347089
C	-3.246391	1.758672	0.369604
C	-5.317684	1.049698	-0.575790
C	-4.449641	2.078961	-0.234019
C	-1.076117	2.696563	0.358725
C	-0.651569	2.049996	-0.797620
C	-0.163177	3.335515	1.186548
C	0.698137	2.059571	-1.120417
C	1.182085	3.340455	0.846283
C	1.619943	2.704025	-0.306499
H	1.174234	-1.149719	-1.197162
H	0.259148	-2.172490	1.575471
H	3.165780	-3.975019	0.362639
H	2.315675	-3.301094	1.752431
H	1.757229	-4.802725	1.023421
H	1.953898	-4.131055	-1.876749
H	0.432437	-4.729142	-1.223746
H	0.470874	-3.237568	-2.166669
H	2.291917	-0.837817	1.652579
H	-3.689791	-2.636347	-0.350222
H	-3.986495	-2.408808	1.367419
H	-1.975945	0.236691	1.160406
H	-5.642959	-1.066687	-0.651192
H	-6.261665	1.284532	-1.049618
H	-4.701874	3.111033	-0.440350
H	-1.355076	1.551196	-1.451676
H	-0.505550	3.830873	2.086326
H	1.026272	1.558862	-2.022064
H	1.890090	3.842577	1.492492
H	2.668844	2.714674	-0.569719

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	1.720877
Cl2	C13	1.720704
O3	C14	1.424319
O3	C12	1.335515
O4	C12	1.208814
O5	C21	1.373013
O5	C18	1.373672
C6	C7	1.500825
C6	C9	1.508778
C6	C10	1.507648
C6	C8	1.517282
C7	C11	1.472307
C7	H27	1.085310
C7	C8	1.511325
C8	H28	1.084364
C8	C12	1.474445
C9	H30	1.089480
C9	H29	1.091414
C9	H31	1.091077
C10	H32	1.091236
C10	H34	1.087376
C10	H33	1.091370
C11	C13	1.325529
C11	H35	1.083578
C14	C15	1.504955
C14	H37	1.090191
C14	H36	1.092205
C15	C16	1.386554
C15	C17	1.393025
C16	C18	1.388322
C16	H38	1.082964
C17	H39	1.083243
C17	C19	1.385506
C18	C20	1.383747
C19	C20	1.389132
C19	H40	1.082017
C20	H41	1.082297
C21	C23	1.388168
C21	C22	1.391195
C22	H42	1.082364
C22	C24	1.387803
C23	H43	1.082682
C23	C25	1.387636
C24	C26	1.388348
C24	H44	1.082289
C25	H45	1.082120
C25	C26	1.387685
C26	H46	1.081477

Solvation input


CPCM Dielectric	-0.03029789Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43598016	Eh
Nuclear Repulsion	2660.26227046	Eh
Electronic Energy	-4618.69825062	Eh
One Electron Energy	-7974.66760150	Eh
Two Electron Energy	3355.96935088	Eh
Potential Energy	-3911.00235279	Eh
Kinetic Energy	1952.56637263	Eh
Virial Ratio	2.00300610
Dispersion correction	-0.027975297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.49437	19.02958	-0.46479
y	-16.07360	14.50829	-1.56532
z	0.53820	0.41047	0.94867
μ [Debye]			4.80004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43598016	Eh
Final Single Point Energy	-1958.46395545
CPCM Dielectric	-0.03029789	Eh
Nuclear Repulsion	2660.26227046	Eh
Dispersion correction	-0.027975297	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License