Permethrin_trans_CONF18_gas

Title:	Permethrin_trans_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461169
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF18_gas
Cl	3.273164	-4.456600	0.379804
Cl	5.250770	-3.379805	-1.423521
O	-1.373754	-0.558205	-1.790743
O	-1.223037	-2.077139	-0.147797
O	-2.809433	3.019088	1.505836
C	1.398589	-0.391163	0.377672
C	1.731368	-1.756736	-0.156738
C	0.724676	-0.894689	-0.883170
C	2.369910	0.750623	0.195303
C	0.634360	-0.310579	1.676988
C	3.021046	-2.045963	-0.796307
C	-0.706382	-1.273544	-0.873033
C	3.742515	-3.147568	-0.628410
C	-2.785921	-0.662732	-1.808496
C	-3.455841	0.233268	-0.797891
C	-2.757949	1.230058	-0.127725
C	-4.817625	0.073111	-0.573006
C	-3.427766	2.056425	0.767621
C	-5.476247	0.910282	0.312798
C	-4.790690	1.906041	0.986120
C	-1.571561	3.483927	1.169643
C	-1.324241	4.070171	-0.065829
C	-0.573036	3.417635	2.130251
C	-0.065757	4.585563	-0.333464
C	0.679073	3.947686	1.854940
C	0.939179	4.528873	0.622878
H	1.293829	-2.577321	0.400354
H	1.054502	-0.415167	-1.798353
H	2.870427	0.738493	-0.772288
H	1.846002	1.704301	0.277338
H	3.140901	0.724940	0.967343
H	1.337369	-0.285131	2.511233
H	0.041708	0.605343	1.718465
H	-0.034824	-1.152991	1.832545
H	3.434990	-1.303487	-1.467343
H	-3.079837	-0.363376	-2.816534
H	-3.104264	-1.697607	-1.661099
H	-1.697479	1.361897	-0.297380
H	-5.364785	-0.708616	-1.085830
H	-6.536901	0.784058	0.486307
H	-5.296402	2.558069	1.685836
H	-2.110239	4.127830	-0.808193
H	-0.785641	2.963405	3.089463
H	0.125946	5.044503	-1.294512
H	1.454492	3.900202	2.608379
H	1.916968	4.939385	0.409827

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	1.717658
Cl2	C13	1.720747
O3	C12	1.341375
O3	C14	1.416141
O4	C12	1.199443
O5	C21	1.364342
O5	C18	1.361623
C6	C7	1.503704
C6	C10	1.509557
C6	C8	1.515724
C6	C9	1.510099
C7	H27	1.084044
C7	C11	1.468322
C7	C8	1.511376
C8	H28	1.084567
C8	C12	1.480392
C9	H29	1.089448
C9	H30	1.091197
C9	H31	1.091390
C10	H34	1.087043
C10	H32	1.091253
C10	H33	1.091728
C11	C13	1.327494
C11	H35	1.083009
C14	H36	1.091852
C14	H37	1.092719
C14	C15	1.507624
C15	C16	1.389160
C15	C17	1.389489
C16	H38	1.082017
C16	C18	1.390389
C17	C19	1.385383
C17	H39	1.083268
C18	C20	1.388495
C19	H40	1.082139
C19	C20	1.383794
C20	H41	1.081891
C21	C23	1.387161
C21	C22	1.389691
C22	C24	1.386016
C22	H42	1.082692
C23	H43	1.082411
C23	C25	1.387273
C24	C26	1.388416
C24	H44	1.082123
C25	C26	1.386871
C25	H45	1.082220
C26	H46	1.081657

Total SCF energy

	Value	Units
Total Energy	-1958.42578809	Eh
Nuclear Repulsion	2549.80780531	Eh
Electronic Energy	-4508.23359340	Eh
One Electron Energy	-7752.50048608	Eh
Two Electron Energy	3244.26689268	Eh
Potential Energy	-3911.02552874	Eh
Kinetic Energy	1952.59974066	Eh
Virial Ratio	2.00298374
Dispersion correction	-0.025586524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.74884	20.59944	-0.14940
y	30.25203	-29.02541	1.22662
z	5.26851	-5.73670	-0.46820
μ [Debye]			3.35877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42578809	Eh
Final Single Point Energy	-1958.45137461
Nuclear Repulsion	2549.80780531	Eh
Dispersion correction	-0.025586524	Eh

Report data

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