Permethrin_trans_CONF35_water

Title:	Permethrin_trans_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410917
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_CONF35_water
Cl	3.150680	0.139532	-1.693158
Cl	4.398215	0.736743	0.839745
O	-1.440037	-2.035702	-0.726929
O	-2.011205	-2.613144	1.352093
O	-2.177975	2.716009	0.848996
C	1.285505	-3.307894	0.046442
C	1.338447	-1.808133	-0.047169
C	0.286466	-2.470660	0.818233
C	2.313267	-4.034052	0.879407
C	0.872976	-4.081027	-1.181566
C	2.391545	-1.023704	0.613774
C	-1.158430	-2.392028	0.522185
C	3.193074	-0.162719	0.000047
C	-2.802712	-1.796543	-1.066511
C	-3.323278	-0.508887	-0.486192
C	-2.457264	0.504299	-0.090544
C	-4.697477	-0.321125	-0.390821
C	-2.973313	1.697617	0.398382
C	-5.198549	0.876965	0.096794
C	-4.344502	1.893793	0.493482
C	-0.877863	2.815715	0.407195
C	-0.586602	2.922317	-0.947002
C	0.128122	2.861840	1.358600
C	0.734103	3.066383	-1.344073
C	1.445833	3.019713	0.947637
C	1.753498	3.116131	-0.401298
H	0.985617	-1.404461	-0.988897
H	0.470703	-2.442557	1.886565
H	2.565214	-3.506481	1.798573
H	1.941823	-5.021700	1.157114
H	3.233373	-4.174401	0.309477
H	1.763086	-4.370435	-1.742619
H	0.348594	-4.996976	-0.903736
H	0.234962	-3.515941	-1.856712
H	2.527629	-1.149149	1.681504
H	-2.809835	-1.745124	-2.155372
H	-3.433842	-2.638051	-0.775123
H	-1.385484	0.368173	-0.157598
H	-5.374532	-1.110414	-0.693065
H	-6.268068	1.022597	0.171887
H	-4.734965	2.826855	0.878912
H	-1.378874	2.890801	-1.684706
H	-0.115720	2.779009	2.410004
H	0.965299	3.143735	-2.398247
H	2.233299	3.057673	1.688504
H	2.781019	3.229725	-0.718499

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	1.720493
Cl2	C13	1.722350
O3	C14	1.424569
O3	C12	1.329119
O4	C12	1.210316
O5	C21	1.376743
O5	C18	1.368480
C6	C8	1.514827
C6	C9	1.509116
C6	C7	1.503612
C6	C10	1.508615
C7	C8	1.514770
C7	H27	1.083647
C7	C11	1.470099
C8	H28	1.084466
C8	C12	1.477008
C9	H29	1.089346
C9	H31	1.091381
C9	H30	1.091119
C10	H33	1.091388
C10	H32	1.091253
C10	H34	1.087293
C11	H35	1.083652
C11	C13	1.326802
C14	H36	1.090098
C14	H37	1.091498
C14	C15	1.505263
C15	C16	1.390347
C15	C17	1.390242
C16	C18	1.389015
C16	H38	1.082469
C17	H39	1.082928
C17	C19	1.387177
C18	C20	1.388412
C19	H40	1.081997
C19	C20	1.385892
C20	H41	1.082415
C21	C23	1.385390
C21	C22	1.389261
C22	H42	1.083003
C22	C24	1.386608
C23	H43	1.082483
C23	C25	1.389308
C24	C26	1.389412
C24	H44	1.081997
C25	H45	1.081863
C25	C26	1.386932
C26	H46	1.081351

Solvation input


CPCM Dielectric	-0.03259261Eh
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	-1958.43425019	Eh
Nuclear Repulsion	2660.42828122	Eh
Electronic Energy	-4618.86253140	Eh
One Electron Energy	-7974.62057823	Eh
Two Electron Energy	3355.75804683	Eh
Potential Energy	-3910.99701763	Eh
Kinetic Energy	1952.56276744	Eh
Virial Ratio	2.00300706
Dispersion correction	-0.027112725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14542	16.61956	0.47414
y	-16.66534	15.70600	-0.95934
z	-0.74398	-0.39732	-1.14130
μ [Debye]			3.97668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43425019	Eh
Final Single Point Energy	-1958.46136291
CPCM Dielectric	-0.03259261	Eh
Nuclear Repulsion	2660.42828122	Eh
Dispersion correction	-0.027112725	Eh

Report data

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