Permethrin_trans_CONF11_water

Title:	Permethrin_trans_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417769
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_CONF11_water
Cl	3.187614	0.069366	-2.211237
Cl	4.524264	0.711546	0.264014
O	-1.922581	-2.160927	1.075656
O	-1.484936	-2.069906	-1.113154
O	-2.598901	2.904011	0.923071
C	1.260730	-3.300418	-0.161938
C	1.419273	-1.834258	-0.444310
C	0.303567	-2.307752	0.466728
C	2.212227	-3.985897	0.787752
C	0.818564	-4.189054	-1.297648
C	2.504501	-1.042599	0.147900
C	-1.098179	-2.168583	0.028264
C	3.296744	-0.211068	-0.515581
C	-3.313897	-1.955524	0.821056
C	-3.608712	-0.566534	0.328047
C	-2.934757	0.527145	0.858223
C	-4.588202	-0.368079	-0.638985
C	-3.231712	1.802497	0.399814
C	-4.894626	0.915034	-1.066920
C	-4.210301	2.009973	-0.559867
C	-1.227685	2.919257	0.976863
C	-0.645530	3.588033	2.044926
C	-0.439848	2.345469	-0.014178
C	0.736858	3.685339	2.118243
C	0.940736	2.449063	0.075712
C	1.537571	3.113392	1.138747
H	1.102166	-1.531549	-1.435927
H	0.457816	-2.144815	1.527416
H	3.136094	-4.254505	0.272475
H	2.474508	-3.371604	1.648093
H	1.764677	-4.905894	1.167015
H	0.239211	-3.665608	-2.054095
H	1.697246	-4.607462	-1.791070
H	0.221218	-5.023598	-0.926639
H	2.673996	-1.132003	1.214384
H	-3.694218	-2.703726	0.122956
H	-3.793573	-2.129420	1.784183
H	-2.178889	0.392945	1.623143
H	-5.109556	-1.218565	-1.060086
H	-5.656478	1.064882	-1.820284
H	-4.431015	3.011657	-0.905451
H	-1.270312	4.031836	2.809851
H	-0.886793	1.830767	-0.855234
H	1.186856	4.206687	2.952930
H	1.548657	2.016567	-0.707410
H	2.614984	3.187633	1.200012

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	1.722150
Cl2	C13	1.722147
O3	C14	1.429256
O3	C12	1.332939
O4	C12	1.209195
O5	C18	1.373893
O5	C21	1.372355
C6	C7	1.501498
C6	C10	1.508318
C6	C8	1.515509
C6	C9	1.509019
C7	H27	1.084202
C7	C8	1.516241
C7	C11	1.468045
C8	H28	1.084159
C8	C12	1.475300
C9	H29	1.091417
C9	H31	1.091117
C9	H30	1.089190
C10	H32	1.087133
C10	H33	1.091152
C10	H34	1.091299
C11	H35	1.083563
C11	C13	1.326386
C14	H36	1.091693
C14	C15	1.503086
C14	H37	1.089928
C15	C16	1.389761
C15	C17	1.390660
C16	C18	1.387387
C16	H38	1.083720
C17	H39	1.082803
C17	C19	1.386868
C18	C20	1.386243
C19	H40	1.081864
C19	C20	1.387190
C20	H41	1.082365
C21	C23	1.389994
C21	C22	1.388137
C22	H42	1.082785
C22	C24	1.387747
C23	H43	1.082614
C23	C25	1.387380
C24	C26	1.388408
C24	H44	1.082130
C25	H45	1.081620
C25	C26	1.388376
C26	H46	1.081704

Solvation input


CPCM Dielectric	-0.03061614Eh
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	-1958.43660642	Eh
Nuclear Repulsion	2622.66995381	Eh
Electronic Energy	-4581.10656023	Eh
One Electron Energy	-7899.37885084	Eh
Two Electron Energy	3318.27229061	Eh
Potential Energy	-3911.00092258	Eh
Kinetic Energy	1952.56431617	Eh
Virial Ratio	2.00300748
Dispersion correction	-0.025926638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.32824	17.18383	-0.14441
y	-17.23362	15.72363	-1.51000
z	6.44259	-5.24076	1.20184
μ [Debye]			4.91912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43660642	Eh
Final Single Point Energy	-1958.46253305
CPCM Dielectric	-0.03061614	Eh
Nuclear Repulsion	2622.66995381	Eh
Dispersion correction	-0.025926638	Eh

Report data

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