Permethrin_trans_CONF84_water

Title:	Permethrin_trans_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410879
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_CONF84_water
Cl	3.036190	-4.853964	0.884801
Cl	4.608014	-5.049716	-1.526024
O	-1.493151	-1.123427	-1.919696
O	-1.172260	-2.066359	0.081388
O	-1.148599	3.162226	0.503160
C	1.705489	-0.852476	-0.561919
C	1.718450	-2.356766	-0.513681
C	0.692473	-1.645938	-1.364467
C	2.753476	-0.115304	-1.358210
C	1.298758	-0.117331	0.691853
C	2.768946	-3.135927	-1.179162
C	-0.728801	-1.660609	-0.966961
C	3.382220	-4.195304	-0.667631
C	-2.856393	-0.851790	-1.586939
C	-2.968573	0.213453	-0.530939
C	-2.062930	1.266867	-0.501099
C	-3.984571	0.157786	0.415366
C	-2.149548	2.230335	0.492633
C	-4.078164	1.143715	1.387576
C	-3.157226	2.179472	1.447873
C	-1.351412	4.437361	0.962203
C	-2.496197	5.165948	0.664902
C	-0.312495	5.009870	1.682757
C	-2.593892	6.477943	1.106864
C	-0.419215	6.326376	2.106437
C	-1.560563	7.064600	1.825594
H	1.335117	-2.778471	0.408422
H	0.861285	-1.640491	-2.435698
H	2.987801	-0.596387	-2.306819
H	2.408080	0.895189	-1.581728
H	3.678530	-0.029898	-0.785491
H	2.181131	0.057711	1.309570
H	0.870143	0.857032	0.450471
H	0.580022	-0.661609	1.300503
H	3.075818	-2.829879	-2.172109
H	-3.305661	-0.519518	-2.522533
H	-3.372558	-1.762614	-1.277784
H	-1.266460	1.340395	-1.232013
H	-4.692847	-0.661171	0.403122
H	-4.864203	1.093962	2.129439
H	-3.224619	2.919472	2.234511
H	-3.302586	4.726488	0.091660
H	0.575451	4.429893	1.900226
H	-3.485169	7.046687	0.877015
H	0.395008	6.772584	2.662139
H	-1.643228	8.089591	2.161019

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	1.721515
Cl2	C13	1.723203
O3	C12	1.334354
O3	C14	1.429315
O4	C12	1.208439
O5	C21	1.370337
O5	C18	1.367637
C6	C7	1.505119
C6	C8	1.516531
C6	C10	1.509242
C6	C9	1.508568
C7	H27	1.083999
C7	C11	1.467480
C7	C8	1.510544
C8	C12	1.475888
C8	H28	1.084464
C9	H29	1.089132
C9	H30	1.091034
C9	H31	1.091341
C10	H32	1.091236
C10	H33	1.091494
C10	H34	1.087784
C11	C13	1.326668
C11	H35	1.083411
C14	C15	1.504149
C14	H36	1.089763
C14	H37	1.091606
C15	C16	1.389518
C15	C17	1.389548
C16	H38	1.083516
C16	C18	1.386822
C17	C19	1.387807
C17	H39	1.082818
C18	C20	1.389419
C19	H40	1.081986
C19	C20	1.387283
C20	H41	1.082100
C21	C22	1.389158
C21	C23	1.387917
C22	H42	1.082587
C22	C24	1.387878
C23	C25	1.387113
C23	H43	1.082642
C24	C26	1.388707
C24	H44	1.081977
C25	H45	1.082065
C25	C26	1.387992
C26	H46	1.081642

Solvation input


CPCM Dielectric	-0.03158044Eh
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	-1958.43555255	Eh
Nuclear Repulsion	2467.69737669	Eh
Electronic Energy	-4426.13292924	Eh
One Electron Energy	-7589.43271610	Eh
Two Electron Energy	3163.29978686	Eh
Potential Energy	-3911.00119390	Eh
Kinetic Energy	1952.56564135	Eh
Virial Ratio	2.00300626
Dispersion correction	-0.023317758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.00624	19.29198	-0.71426
y	38.52739	-36.70037	1.82701
z	2.34647	-3.24971	-0.90324
μ [Debye]			5.48934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43555255	Eh
Final Single Point Energy	-1958.45887031
CPCM Dielectric	-0.03158044	Eh
Nuclear Repulsion	2467.69737669	Eh
Dispersion correction	-0.023317758	Eh

Report data

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