Permethrin_trans_CONF68_water

Title:	Permethrin_trans_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410892
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_CONF68_water
Cl	4.854345	-1.517800	-0.369275
Cl	5.236782	-4.353783	-0.014805
O	-1.437109	-1.810764	1.166539
O	0.031372	-0.211604	0.630490
O	-3.468168	3.610948	0.026458
C	0.658580	-2.434053	-1.567428
C	1.798675	-2.241183	-0.604760
C	0.401279	-2.471916	-0.074728
C	0.504823	-3.741639	-2.303573
C	0.223642	-1.241729	-2.383970
C	2.811950	-3.281223	-0.389880
C	-0.316561	-1.369118	0.597076
C	4.117285	-3.070892	-0.277864
C	-2.302151	-0.839864	1.769404
C	-2.945270	0.046701	0.740442
C	-2.873717	1.425995	0.877071
C	-3.617562	-0.509690	-0.344537
C	-3.464604	2.244938	-0.077280
C	-4.208307	0.318058	-1.286092
C	-4.130178	1.697833	-1.163866
C	-2.376037	4.286513	0.508366
C	-1.069149	3.890420	0.248806
C	-2.634586	5.445439	1.227803
C	-0.021547	4.665430	0.727070
C	-1.576729	6.214905	1.689148
C	-0.266095	5.827298	1.446455
H	2.152810	-1.219832	-0.528859
H	0.186325	-3.457459	0.323444
H	0.727887	-4.610017	-1.685294
H	-0.519947	-3.850431	-2.661349
H	1.163170	-3.769587	-3.173349
H	0.730783	-1.255991	-3.349954
H	-0.850720	-1.275954	-2.575113
H	0.452665	-0.288909	-1.911585
H	2.475331	-4.307791	-0.307907
H	-3.050765	-1.433720	2.292127
H	-1.761336	-0.253125	2.513833
H	-2.353090	1.852638	1.725981
H	-3.685461	-1.584738	-0.453370
H	-4.731914	-0.111155	-2.129891
H	-4.585131	2.345563	-1.902441
H	-0.858780	2.991299	-0.316483
H	-3.657751	5.743624	1.418330
H	0.995684	4.355635	0.527124
H	-1.782745	7.118706	2.247085
H	0.557306	6.425837	1.812138

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	1.721542
Cl2	C13	1.722871
O3	C14	1.433315
O3	C12	1.332279
O4	C12	1.209137
O5	C21	1.371632
O5	C18	1.369948
C6	C9	1.508420
C6	C7	1.504575
C6	C8	1.515187
C6	C10	1.509155
C7	C11	1.467850
C7	C8	1.512246
C7	H27	1.083665
C8	H28	1.084454
C8	C12	1.477423
C9	H30	1.090868
C9	H29	1.089085
C9	H31	1.091198
C10	H32	1.091110
C10	H34	1.087872
C10	H33	1.091770
C11	H35	1.083455
C11	C13	1.326909
C14	C15	1.502785
C14	H37	1.091292
C14	H36	1.089186
C15	C16	1.387890
C15	C17	1.392382
C16	H38	1.083386
C16	C18	1.389461
C17	H39	1.082674
C17	C19	1.385883
C18	C20	1.386716
C19	C20	1.387380
C19	H40	1.081843
C20	H41	1.082603
C21	C23	1.388361
C21	C22	1.390042
C22	H42	1.082694
C22	C24	1.388109
C23	H43	1.082627
C23	C25	1.387076
C24	C26	1.388256
C24	H44	1.081994
C25	H45	1.081939
C25	C26	1.388128
C26	H46	1.081648

Solvation input


CPCM Dielectric	-0.03065869Eh
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	-1958.43593987	Eh
Nuclear Repulsion	2474.27838202	Eh
Electronic Energy	-4432.71432189	Eh
One Electron Energy	-7602.70643141	Eh
Two Electron Energy	3169.99210953	Eh
Potential Energy	-3910.99514718	Eh
Kinetic Energy	1952.55920731	Eh
Virial Ratio	2.00300976
Dispersion correction	-0.022812130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.10442	29.92230	-1.18211
y	11.14073	-12.42054	-1.27981
z	-7.07531	6.87779	-0.19751
μ [Debye]			4.45672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43593987	Eh
Final Single Point Energy	-1958.458752
CPCM Dielectric	-0.03065869	Eh
Nuclear Repulsion	2474.27838202	Eh
Dispersion correction	-0.022812130	Eh

Report data

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