Permethrin_trans_CONF63_water

Title:	Permethrin_trans_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410896
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_CONF63_water
Cl	3.377617	-3.739807	1.676335
Cl	4.765353	-4.653246	-0.680457
O	-1.720092	-1.563378	-1.613905
O	-1.083738	-1.766310	0.519997
O	-2.196264	3.350184	-0.607329
C	1.530080	-0.568300	-0.908820
C	1.743819	-1.938782	-0.325084
C	0.556880	-1.686732	-1.224555
C	2.389326	-0.090700	-2.053589
C	1.138586	0.540999	0.036796
C	2.806762	-2.831327	-0.800200
C	-0.803680	-1.687959	-0.653302
C	3.542760	-3.626505	-0.034055
C	-3.081190	-1.407025	-1.208742
C	-3.321715	-0.106468	-0.494223
C	-2.629829	1.045943	-0.856940
C	-4.256851	-0.048184	0.531045
C	-2.876644	2.232637	-0.187933
C	-4.506455	1.152627	1.181948
C	-3.817083	2.302663	0.832256
C	-1.545267	4.120727	0.321868
C	-1.493968	5.486818	0.080892
C	-0.916678	3.571075	1.433213
C	-0.806749	6.309698	0.961637
C	-0.239501	4.408911	2.308906
C	-0.181773	5.777401	2.081484
H	1.505347	-2.016373	0.729531
H	0.620954	-2.065228	-2.238853
H	2.605131	-0.870223	-2.782973
H	1.887313	0.720613	-2.583448
H	3.340006	0.295809	-1.682092
H	0.570292	0.194075	0.897687
H	2.036456	1.032649	0.415648
H	0.545054	1.297706	-0.480680
H	3.007613	-2.859636	-1.864559
H	-3.648430	-1.444386	-2.139184
H	-3.401640	-2.250975	-0.593971
H	-1.891617	1.032674	-1.650059
H	-4.788624	-0.943902	0.827425
H	-5.239468	1.192344	1.976869
H	-4.010682	3.236113	1.345454
H	-1.984831	5.900682	-0.790941
H	-0.945334	2.504948	1.620828
H	-0.767223	7.374235	0.771121
H	0.247431	3.982097	3.176080
H	0.346236	6.422906	2.770510

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	1.722075
Cl2	C13	1.722430
O3	C12	1.333450
O3	C14	1.428703
O4	C12	1.208802
O5	C18	1.373944
O5	C21	1.371474
C6	C9	1.508941
C6	C8	1.515816
C6	C7	1.504876
C6	C10	1.509305
C7	C11	1.467045
C7	H27	1.084021
C7	C8	1.510431
C8	H28	1.084511
C8	C12	1.475620
C9	H30	1.091328
C9	H31	1.091417
C9	H29	1.089141
C10	H32	1.088323
C10	H34	1.092093
C10	H33	1.091521
C11	C13	1.327019
C11	H35	1.083514
C14	H36	1.090357
C14	H37	1.092192
C14	C15	1.503276
C15	C17	1.388903
C15	C16	1.392236
C16	H38	1.083592
C16	C18	1.384460
C17	C19	1.388497
C17	H39	1.083021
C18	C20	1.389286
C19	C20	1.385677
C19	H40	1.082028
C20	H41	1.082673
C21	C22	1.388130
C21	C23	1.390082
C22	H42	1.082739
C22	C24	1.387484
C23	H43	1.082888
C23	C25	1.388300
C24	H44	1.082173
C24	C26	1.388522
C25	H45	1.082249
C25	C26	1.388459
C26	H46	1.081770

Solvation input


CPCM Dielectric	-0.03168772Eh
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	-1958.43625789	Eh
Nuclear Repulsion	2505.11753878	Eh
Electronic Energy	-4463.55379667	Eh
One Electron Energy	-7664.14200842	Eh
Two Electron Energy	3200.58821174	Eh
Potential Energy	-3910.99128149	Eh
Kinetic Energy	1952.55502360	Eh
Virial Ratio	2.00301207
Dispersion correction	-0.024259474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.23949	19.66164	-0.57785
y	32.53711	-31.65606	0.88105
z	-4.24165	3.23812	-1.00353
μ [Debye]			3.69848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43625789	Eh
Final Single Point Energy	-1958.46051737
CPCM Dielectric	-0.03168772	Eh
Nuclear Repulsion	2505.11753878	Eh
Dispersion correction	-0.024259474	Eh

Report data

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