Permethrin_trans_CONF8_water

Title:	Permethrin_trans_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417699
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_CONF8_water
Cl	2.859159	0.342347	-2.222263
Cl	4.513971	0.840508	0.086439
O	-1.795293	-2.093877	0.986264
O	-1.297331	-2.294186	-1.185059
O	-2.074185	2.827805	-0.235268
C	1.430590	-3.369396	-0.023685
C	1.583417	-1.940859	-0.457598
C	0.442560	-2.332314	0.466875
C	2.344978	-3.944498	1.031139
C	1.038044	-4.380957	-1.072320
C	2.645486	-1.074824	0.065566
C	-0.943191	-2.247310	-0.030527
C	3.245884	-0.099400	-0.604561
C	-3.175054	-1.916835	0.689500
C	-3.516437	-0.516463	0.251452
C	-2.574139	0.503826	0.230518
C	-4.833723	-0.248183	-0.108490
C	-2.955457	1.785084	-0.151603
C	-5.200611	1.034820	-0.482279
C	-4.268543	2.060927	-0.505671
C	-0.846752	2.745418	0.382834
C	0.286435	2.874666	-0.404196
C	-0.747326	2.594812	1.759793
C	1.537476	2.861018	0.197973
C	0.509186	2.565246	2.346739
C	1.654167	2.696823	1.570704
H	1.283736	-1.750496	-1.481907
H	0.559499	-2.055055	1.508153
H	3.299797	-4.238831	0.592580
H	2.546582	-3.252372	1.847186
H	1.891901	-4.835782	1.468023
H	0.425675	-5.172643	-0.637405
H	0.491650	-3.949485	-1.907406
H	1.937366	-4.847168	-1.477931
H	2.977694	-1.237343	1.083945
H	-3.511451	-2.643208	-0.053236
H	-3.692301	-2.145509	1.621398
H	-1.547740	0.314749	0.514136
H	-5.571598	-1.041120	-0.091979
H	-6.226280	1.243174	-0.756831
H	-4.553904	3.063247	-0.798278
H	0.191022	2.993869	-1.475897
H	-1.638318	2.500171	2.367877
H	2.422095	2.974570	-0.413829
H	0.591054	2.443663	3.418850
H	2.630512	2.675220	2.035841

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	1.720946
Cl2	C13	1.723065
O3	C12	1.335471
O3	C14	1.422376
O4	C12	1.208535
O5	C18	1.367811
O5	C21	1.376746
C6	C8	1.514065
C6	C9	1.509802
C6	C7	1.500785
C6	C10	1.508968
C7	C8	1.519685
C7	H27	1.084092
C7	C11	1.466870
C8	H28	1.083885
C8	C12	1.474768
C9	H30	1.088860
C9	H29	1.091167
C9	H31	1.091116
C10	H33	1.087236
C10	H34	1.091170
C10	H32	1.091290
C11	H35	1.083453
C11	C13	1.327027
C14	C15	1.506476
C14	H37	1.090078
C14	H36	1.091988
C15	C16	1.389012
C15	C17	1.391681
C16	C18	1.390339
C16	H38	1.081519
C17	H39	1.083273
C17	C19	1.385793
C18	C20	1.387677
C19	H40	1.082029
C19	C20	1.386432
C20	H41	1.082449
C21	C22	1.385725
C21	C23	1.388735
C22	H42	1.082523
C22	C24	1.388487
C23	H43	1.082862
C23	C25	1.387156
C24	C26	1.387432
C24	H44	1.081548
C25	C26	1.389433
C25	H45	1.082084
C26	H46	1.081697

Solvation input


CPCM Dielectric	-0.03150294Eh
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	-1958.43660673	Eh
Nuclear Repulsion	2646.53469220	Eh
Electronic Energy	-4604.97129893	Eh
One Electron Energy	-7947.22346738	Eh
Two Electron Energy	3342.25216845	Eh
Potential Energy	-3910.98977143	Eh
Kinetic Energy	1952.55316470	Eh
Virial Ratio	2.00301320
Dispersion correction	-0.026234454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.15405	16.17781	0.02377
y	-19.13830	17.70430	-1.43401
z	10.31892	-8.45354	1.86537
μ [Debye]			5.98083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43660673	Eh
Final Single Point Energy	-1958.46284118
CPCM Dielectric	-0.03150294	Eh
Nuclear Repulsion	2646.5346922	Eh
Dispersion correction	-0.026234454	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License