Permethrin_trans_CONF20_water

Title:	Permethrin_trans_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417746
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_CONF20_water
Cl	1.229876	0.358430	1.962856
Cl	4.095035	0.589378	1.707337
O	-1.422075	-1.961104	0.093972
O	-1.147393	-3.622465	1.556614
O	-1.954094	2.961434	-0.554271
C	1.298684	-2.951185	-1.033492
C	1.368510	-1.639346	-0.331368
C	0.741815	-2.824560	0.377305
C	2.550048	-3.786252	-1.152455
C	0.379128	-3.089423	-2.221991
C	2.628880	-1.060887	0.177740
C	-0.691084	-2.857142	0.735106
C	2.651795	-0.161289	1.150557
C	-2.793090	-1.775055	0.453032
C	-3.223359	-0.456412	-0.121141
C	-2.369824	0.639813	-0.052450
C	-4.480182	-0.315205	-0.697432
C	-2.762813	1.855021	-0.593450
C	-4.878035	0.917986	-1.196718
C	-4.020536	2.006519	-1.162257
C	-0.591346	2.807495	-0.669064
C	-0.026101	1.964377	-1.619182
C	0.208825	3.570533	0.167636
C	1.355311	1.877208	-1.707896
C	1.590310	3.481310	0.059132
C	2.169195	2.630260	-0.870690
H	0.657052	-0.894191	-0.676892
H	1.351213	-3.305449	1.134124
H	3.180807	-3.730297	-0.265129
H	2.292763	-4.835071	-1.308128
H	3.145050	-3.462171	-2.008336
H	-0.018402	-4.103202	-2.291993
H	-0.459354	-2.396957	-2.201332
H	0.938585	-2.892926	-3.138565
H	3.570631	-1.345052	-0.276207
H	-3.401456	-2.590911	0.058264
H	-2.896786	-1.772079	1.540692
H	-1.397436	0.545991	0.414499
H	-5.146181	-1.166480	-0.761259
H	-5.858367	1.027876	-1.641456
H	-4.321085	2.961414	-1.574267
H	-0.648342	1.377425	-2.283333
H	-0.244706	4.227365	0.899301
H	1.795267	1.215388	-2.442560
H	2.213235	4.076004	0.714837
H	3.245561	2.552071	-0.943552

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	1.718078
Cl2	C13	1.719432
O3	C12	1.322227
O3	C14	1.429413
O4	C12	1.211946
O5	C21	1.376211
O5	C18	1.371026
C6	C7	1.489555
C6	C8	1.522000
C6	C10	1.509047
C6	C9	1.509106
C7	C11	1.477274
C7	C8	1.516475
C7	H27	1.086653
C8	H28	1.084156
C8	C12	1.477255
C9	H30	1.091078
C9	H31	1.091599
C9	H29	1.090108
C10	H34	1.091655
C10	H33	1.087653
C10	H32	1.091182
C11	C13	1.325207
C11	H35	1.083380
C14	H36	1.091591
C14	H37	1.092596
C14	C15	1.501208
C15	C17	1.389840
C15	C16	1.391025
C16	H38	1.082766
C16	C18	1.387030
C17	H39	1.082727
C17	C19	1.388645
C18	C20	1.388654
C19	C20	1.386144
C19	H40	1.082090
C20	H41	1.082546
C21	C23	1.386567
C21	C22	1.390350
C22	H42	1.082956
C22	C24	1.387000
C23	C25	1.388609
C23	H43	1.082798
C24	H44	1.082265
C24	C26	1.389391
C25	H45	1.082426
C25	C26	1.387070
C26	H46	1.081659

Solvation input


CPCM Dielectric	-0.03050646Eh
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	-1958.43256239	Eh
Nuclear Repulsion	2713.83684842	Eh
Electronic Energy	-4672.26941081	Eh
One Electron Energy	-8080.98652279	Eh
Two Electron Energy	3408.71711198	Eh
Potential Energy	-3910.99304220	Eh
Kinetic Energy	1952.56047981	Eh
Virial Ratio	2.00300738
Dispersion correction	-0.029626344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.40412	9.87432	0.47020
y	-14.39095	14.08341	-0.30754
z	-21.18105	19.44550	-1.73555
μ [Debye]			4.63682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43256239	Eh
Final Single Point Energy	-1958.46218873
CPCM Dielectric	-0.03050646	Eh
Nuclear Repulsion	2713.83684842	Eh
Dispersion correction	-0.029626344	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License