Permethrin_trans_CONF165_water

Title:	Permethrin_trans_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410935
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_CONF165_water
Cl	1.731922	-3.238084	-2.699394
Cl	4.549588	-3.759886	-2.339500
O	-0.635377	-0.173447	-1.544046
O	-1.203169	-1.801398	-0.121639
O	-2.926511	3.404593	1.410386
C	1.639333	-1.161243	1.120214
C	1.717767	-2.352821	0.231238
C	1.078516	-1.086697	-0.293563
C	2.882712	-0.337523	1.352131
C	0.725678	-1.213285	2.318415
C	2.987389	-2.814781	-0.371271
C	-0.360262	-1.082083	-0.607336
C	3.078361	-3.222064	-1.628878
C	-1.995503	-0.046046	-1.969876
C	-2.872953	0.563304	-0.914057
C	-2.455654	1.706044	-0.239479
C	-4.112612	0.004961	-0.627406
C	-3.273110	2.263451	0.733386
C	-4.933780	0.591137	0.325166
C	-4.515937	1.715189	1.020269
C	-1.624480	3.607549	1.795562
C	-0.821743	2.579407	2.275525
C	-1.150970	4.910704	1.743962
C	0.469281	2.868540	2.693291
C	0.138259	5.186423	2.177494
C	0.956648	4.168112	2.646614
H	1.015382	-3.149727	0.464161
H	1.682152	-0.502398	-0.978507
H	3.487374	-0.773438	2.150199
H	3.508127	-0.260765	0.461593
H	2.614560	0.676207	1.655974
H	0.342460	-0.220076	2.560587
H	-0.122690	-1.880134	2.183339
H	1.286388	-1.569704	3.184381
H	3.882919	-2.839020	0.239130
H	-1.944019	0.599967	-2.846693
H	-2.389686	-1.011809	-2.292067
H	-1.497628	2.155418	-0.472173
H	-4.435037	-0.888634	-1.146855
H	-5.899668	0.156999	0.546811
H	-5.145510	2.163771	1.777868
H	-1.190702	1.562948	2.330344
H	-1.787902	5.702728	1.371347
H	1.094433	2.066556	3.064972
H	0.504474	6.203772	2.137062
H	1.963702	4.384903	2.976432

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	1.720221
Cl2	C13	1.720100
O3	C14	1.430911
O3	C12	1.333692
O4	C12	1.209879
O5	C21	1.372893
O5	C18	1.371373
C6	C7	1.488720
C6	C10	1.507700
C6	C8	1.522773
C6	C9	1.509401
C7	H27	1.087500
C7	C11	1.479312
C7	C8	1.512325
C8	H28	1.083942
C8	C12	1.472602
C9	H29	1.092040
C9	H31	1.091730
C9	H30	1.090914
C10	H34	1.091479
C10	H32	1.091773
C10	H33	1.087502
C11	C13	1.325040
C11	H35	1.084044
C14	H36	1.090317
C14	H37	1.091735
C14	C15	1.501992
C15	C17	1.389486
C15	C16	1.391060
C16	H38	1.083465
C16	C18	1.387589
C17	C19	1.387556
C17	H39	1.082727
C18	C20	1.388349
C19	H40	1.081916
C19	C20	1.386093
C20	H41	1.082379
C21	C23	1.387475
C21	C22	1.389902
C22	H42	1.082739
C22	C24	1.387397
C23	C25	1.387834
C23	H43	1.082509
C24	H44	1.082654
C24	C26	1.388738
C25	H45	1.082011
C25	C26	1.388089
C26	H46	1.081636

Solvation input


CPCM Dielectric	-0.03120816Eh
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	-1958.43358119	Eh
Nuclear Repulsion	2566.90931914	Eh
Electronic Energy	-4525.34290033	Eh
One Electron Energy	-7787.66322945	Eh
Two Electron Energy	3262.32032911	Eh
Potential Energy	-3911.00052617	Eh
Kinetic Energy	1952.56694498	Eh
Virial Ratio	2.00300458
Dispersion correction	-0.025381110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.09590	12.05674	0.96084
y	21.63339	-20.99534	0.63805
z	24.83426	-24.40328	0.43098
μ [Debye]			3.12968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43358119	Eh
Final Single Point Energy	-1958.4589623
CPCM Dielectric	-0.03120816	Eh
Nuclear Repulsion	2566.90931914	Eh
Dispersion correction	-0.025381110	Eh

Report data

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