Permethrin_trans_CONF42_water

Title:	Permethrin_trans_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410914
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_CONF42_water
Cl	3.252654	0.415915	1.339076
Cl	3.464190	-1.399547	3.566360
O	-1.929217	-2.264215	-0.824221
O	-0.483874	-0.854539	-1.791629
O	-2.495967	3.175866	-0.028180
C	1.595024	-3.067628	-1.016661
C	1.647265	-1.926224	-0.044705
C	0.316191	-2.591009	-0.358359
C	2.079783	-4.434344	-0.597454
C	1.881403	-2.769728	-2.467664
C	2.194876	-2.070241	1.307644
C	-0.706584	-1.801833	-1.072252
C	2.879840	-1.144544	1.966285
C	-3.061496	-1.528411	-1.328994
C	-3.354971	-0.370690	-0.420223
C	-2.850707	0.890828	-0.711245
C	-4.070165	-0.572924	0.756855
C	-3.007884	1.924729	0.201423
C	-4.266499	0.481134	1.636298
C	-3.722255	1.730698	1.374661
C	-1.297477	3.294187	-0.692102
C	-1.196987	4.297562	-1.644133
C	-0.208972	2.478712	-0.401075
C	0.004309	4.486316	-2.313884
C	0.979030	2.667594	-1.091660
C	1.093826	3.668895	-2.047729
H	1.780270	-0.953539	-0.504815
H	-0.075202	-3.255239	0.404022
H	1.787962	-4.703043	0.416574
H	1.673287	-5.195131	-1.265212
H	3.168070	-4.487184	-0.660177
H	2.937539	-2.953766	-2.670810
H	1.302866	-3.428149	-3.118629
H	1.670734	-1.741010	-2.749753
H	2.019997	-3.004214	1.828709
H	-2.890456	-1.209906	-2.357306
H	-3.878319	-2.247334	-1.325664
H	-2.323650	1.056227	-1.641476
H	-4.474595	-1.551595	0.983810
H	-4.831970	0.328433	2.546310
H	-3.851340	2.546367	2.074528
H	-2.052033	4.926262	-1.858832
H	-0.277434	1.700572	0.349106
H	0.080431	5.271555	-3.054778
H	1.823041	2.026105	-0.874164
H	2.025576	3.810488	-2.578566

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	1.722618
Cl2	C13	1.722420
O3	C12	1.330469
O3	C14	1.441617
O4	C12	1.210152
O5	C18	1.371175
O5	C21	1.375198
C6	C7	1.500077
C6	C10	1.508697
C6	C8	1.515236
C6	C9	1.509516
C7	H27	1.084208
C7	C8	1.520551
C7	C11	1.466106
C8	H28	1.084258
C8	C12	1.475978
C9	H31	1.091373
C9	H29	1.088858
C9	H30	1.090842
C10	H32	1.091129
C10	H33	1.091778
C10	H34	1.087298
C11	H35	1.083696
C11	C13	1.326612
C14	H36	1.090012
C14	H37	1.088146
C14	C15	1.500770
C15	C17	1.392090
C15	C16	1.389390
C16	H38	1.081885
C16	C18	1.388027
C17	C19	1.386725
C17	H39	1.082991
C18	C20	1.387250
C19	C20	1.387828
C19	H40	1.082219
C20	H41	1.082494
C21	C23	1.390877
C21	C22	1.386803
C22	C24	1.388275
C22	H42	1.082803
C23	H43	1.083033
C23	C25	1.387059
C24	C26	1.387827
C24	H44	1.082275
C25	H45	1.082205
C25	C26	1.389190
C26	H46	1.081663

Solvation input


CPCM Dielectric	-0.02983327Eh
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	-1958.43481299	Eh
Nuclear Repulsion	2589.63932402	Eh
Electronic Energy	-4548.07413702	Eh
One Electron Energy	-7833.69912909	Eh
Two Electron Energy	3285.62499207	Eh
Potential Energy	-3910.99404396	Eh
Kinetic Energy	1952.55923096	Eh
Virial Ratio	2.00300917
Dispersion correction	-0.024504552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.12625	12.64849	-0.47775
y	-10.79647	8.81282	-1.98365
z	-22.00683	21.73583	-0.27100
μ [Debye]			5.23175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43481299	Eh
Final Single Point Energy	-1958.45931755
CPCM Dielectric	-0.02983327	Eh
Nuclear Repulsion	2589.63932402	Eh
Dispersion correction	-0.024504552	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License