Permethrin_trans_CONF46_water

Title:	Permethrin_trans_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410911
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_CONF46_water
Cl	1.511429	0.127155	1.362506
Cl	4.140573	0.660140	0.334227
O	-1.442650	-2.076238	1.086929
O	-1.647365	-2.648284	-1.062205
O	-1.662156	2.572485	-0.988563
C	1.353861	-3.428720	-0.980900
C	1.321853	-1.937443	-1.110439
C	0.515870	-2.613078	-0.020268
C	2.574934	-4.060413	-0.355269
C	0.744067	-4.278258	-2.067944
C	2.508069	-1.102790	-0.831682
C	-0.951544	-2.475945	-0.088933
C	2.674438	-0.230011	0.151909
C	-2.825719	-1.733960	1.142671
C	-3.163763	-0.501960	0.346181
C	-2.212793	0.481764	0.096119
C	-4.463942	-0.339495	-0.119174
C	-2.567867	1.611218	-0.630071
C	-4.808783	0.801533	-0.828694
C	-3.866792	1.783569	-1.089588
C	-0.586850	2.869060	-0.184530
C	-0.734029	3.109924	1.175429
C	0.648102	3.003320	-0.801024
C	0.374743	3.492398	1.916730
C	1.746067	3.396157	-0.048607
C	1.615082	3.639249	1.310721
H	0.733261	-1.576707	-1.950989
H	0.916812	-2.550545	0.983108
H	3.355724	-4.207809	-1.103172
H	2.992674	-3.455166	0.449429
H	2.325839	-5.037852	0.060574
H	-0.042894	-3.774434	-2.620877
H	1.519081	-4.555991	-2.783366
H	0.333965	-5.201474	-1.656407
H	3.327831	-1.202531	-1.535145
H	-3.446533	-2.575067	0.827364
H	-3.021251	-1.562264	2.201631
H	-1.194751	0.365180	0.445390
H	-5.203923	-1.108265	0.064945
H	-5.820884	0.926053	-1.190279
H	-4.129808	2.668795	-1.654203
H	-1.700796	3.013069	1.653265
H	0.746035	2.814118	-1.862364
H	0.261796	3.682899	2.976111
H	2.708293	3.505222	-0.530422
H	2.473772	3.940487	1.895521

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	1.716305
Cl2	C13	1.724865
O3	C14	1.425883
O3	C12	1.335516
O4	C12	1.208770
O5	C18	1.368526
O5	C21	1.375030
C6	C8	1.513379
C6	C9	1.510453
C6	C7	1.497235
C6	C10	1.508386
C7	H27	1.087702
C7	C8	1.514782
C7	C11	1.476976
C8	H28	1.082325
C8	C12	1.475406
C9	H31	1.091037
C9	H30	1.090124
C9	H29	1.091200
C10	H33	1.090693
C10	H32	1.085763
C10	H34	1.090814
C11	H35	1.084813
C11	C13	1.325471
C14	H37	1.090463
C14	C15	1.505488
C14	H36	1.091920
C15	C17	1.390473
C15	C16	1.390895
C16	H38	1.082586
C16	C18	1.388919
C17	H39	1.082811
C17	C19	1.387184
C18	C20	1.388548
C19	H40	1.081941
C19	C20	1.385571
C20	H41	1.082401
C21	C22	1.388944
C21	C23	1.386794
C22	C24	1.387512
C22	H42	1.082750
C23	C25	1.387797
C23	H43	1.082511
C24	C26	1.388255
C24	H44	1.082283
C25	H45	1.081628
C25	C26	1.387092
C26	H46	1.081704

Solvation input


CPCM Dielectric	-0.02948223Eh
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	-1958.43021553	Eh
Nuclear Repulsion	2715.40436153	Eh
Electronic Energy	-4673.83457706	Eh
One Electron Energy	-8085.40170938	Eh
Two Electron Energy	3411.56713232	Eh
Potential Energy	-3911.00592584	Eh
Kinetic Energy	1952.57571031	Eh
Virial Ratio	2.00299835
Dispersion correction	-0.028523630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.34876	10.88057	0.53180
y	-15.80513	15.04484	-0.76029
z	-7.42055	8.11315	0.69261
μ [Debye]			2.94296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43021553	Eh
Final Single Point Energy	-1958.45873916
CPCM Dielectric	-0.02948223	Eh
Nuclear Repulsion	2715.40436153	Eh
Dispersion correction	-0.028523630	Eh

Report data

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