Permethrin_trans_CONF121_water

Title:	Permethrin_trans_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417766
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_CONF121_water
Cl	4.860536	-2.531859	-2.031080
Cl	5.147595	-5.146514	-0.848896
O	-0.343030	-1.182875	1.507690
O	0.762335	-0.109297	-0.111768
O	-3.113438	3.889153	-0.107073
C	0.447542	-2.983995	-1.421845
C	1.875506	-2.718255	-1.033351
C	0.771831	-2.506599	-0.020467
C	-0.054789	-4.402084	-1.539958
C	-0.191715	-2.048801	-2.418417
C	2.828528	-3.809607	-0.799183
C	0.426822	-1.141870	0.420431
C	4.099585	-3.819028	-1.178714
C	-0.872712	0.052890	1.987521
C	-1.920103	0.620435	1.070490
C	-1.997043	1.997651	0.908333
C	-2.833031	-0.206866	0.422038
C	-3.007144	2.544070	0.126248
C	-3.817969	0.351112	-0.378576
C	-3.919772	1.726446	-0.523900
C	-2.820373	4.806441	0.869685
C	-2.243639	5.996640	0.447905
C	-3.139031	4.608293	2.207980
C	-1.983815	6.996599	1.373585
C	-2.860078	5.612833	3.124308
C	-2.284417	6.808543	2.715756
H	2.293023	-1.809565	-1.451669
H	0.670519	-3.264555	0.748377
H	-1.143545	-4.418107	-1.471950
H	0.222664	-4.826030	-2.506472
H	0.328628	-5.060242	-0.761671
H	0.246961	-1.053660	-2.420035
H	-0.077598	-2.456418	-3.423989
H	-1.260917	-1.948213	-2.222410
H	2.475204	-4.682744	-0.263757
H	-1.313148	-0.196745	2.952664
H	-0.074936	0.775533	2.167800
H	-1.266280	2.634170	1.393415
H	-2.783131	-1.282190	0.535112
H	-4.525742	-0.290285	-0.886985
H	-4.695767	2.162063	-1.140128
H	-2.007825	6.139715	-0.599102
H	-3.601505	3.688065	2.541377
H	-1.539237	7.925080	1.040093
H	-3.104220	5.456913	4.166942
H	-2.075757	7.587565	3.436534

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	1.721156
Cl2	C13	1.723173
O3	C14	1.427556
O3	C12	1.332849
O4	C12	1.209137
O5	C21	1.371627
O5	C18	1.369301
C6	C7	1.503538
C6	C9	1.509060
C6	C8	1.515563
C6	C10	1.508772
C7	C11	1.467697
C7	C8	1.512888
C7	H27	1.083987
C8	C12	1.475096
C8	H28	1.084381
C9	H30	1.091265
C9	H29	1.090996
C9	H31	1.088996
C10	H34	1.091664
C10	H32	1.087541
C10	H33	1.091031
C11	H35	1.083461
C11	C13	1.326544
C14	H37	1.091403
C14	C15	1.503357
C14	H36	1.089864
C15	C17	1.392248
C15	C16	1.388862
C16	H38	1.083732
C16	C18	1.389437
C17	H39	1.082404
C17	C19	1.386515
C18	C20	1.387116
C19	C20	1.386732
C19	H40	1.082041
C20	H41	1.082436
C21	C22	1.388198
C21	C23	1.389906
C22	C24	1.387195
C22	H42	1.082729
C23	H43	1.082523
C23	C25	1.388010
C24	C26	1.388218
C24	H44	1.082101
C25	C26	1.388533
C25	H45	1.082128
C26	H46	1.081635

Solvation input


CPCM Dielectric	-0.03246847Eh
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	-1958.43598980	Eh
Nuclear Repulsion	2416.89790865	Eh
Electronic Energy	-4375.33389845	Eh
One Electron Energy	-7487.75807267	Eh
Two Electron Energy	3112.42417422	Eh
Potential Energy	-3910.99792791	Eh
Kinetic Energy	1952.56193811	Eh
Virial Ratio	2.00300838
Dispersion correction	-0.022178713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.51998	34.02744	-1.49255
y	15.25609	-16.17293	-0.91683
z	5.73911	-4.57830	1.16081
μ [Debye]			5.34126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4359898	Eh
Final Single Point Energy	-1958.45816852
CPCM Dielectric	-0.03246847	Eh
Nuclear Repulsion	2416.89790865	Eh
Dispersion correction	-0.022178713	Eh

Report data

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