Permethrin_cis_CONF111_gas

Title:	Permethrin_cis_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411385
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF111_gas
Cl	-5.383649	1.996487	0.083212
Cl	-4.769761	-0.811603	0.294525
O	1.093703	2.351267	1.426056
O	0.002446	0.530956	0.731157
O	3.756931	-2.376393	-0.603637
C	-1.265239	2.684481	-1.211232
C	-2.283252	2.378661	-0.149665
C	-0.858393	2.721446	0.248575
C	-1.379556	4.026711	-1.893850
C	-0.761806	1.596868	-2.128179
C	-2.860578	1.037296	0.018702
C	0.086629	1.729222	0.808500
C	-4.159788	0.787025	0.118460
C	2.158855	1.531841	1.914071
C	2.944948	0.916868	0.790643
C	2.988765	-0.462122	0.653393
C	3.599307	1.727205	-0.130655
C	3.663214	-1.032619	-0.418130
C	4.284490	1.149684	-1.187426
C	4.313013	-0.226773	-1.342812
C	2.754256	-3.219324	-0.218137
C	1.407496	-2.901459	-0.349932
C	3.139341	-4.460516	0.268865
C	0.452365	-3.834597	0.023428
C	2.172800	-5.387699	0.624622
C	0.825679	-5.078599	0.509765
H	-2.978746	3.185159	0.052851
H	-0.728297	3.714984	0.661709
H	-0.410516	4.353888	-2.274507
H	-2.067322	3.967223	-2.738913
H	-1.750668	4.799805	-1.220004
H	-0.687812	0.621012	-1.657568
H	-1.432485	1.501759	-2.983190
H	0.228448	1.851485	-2.509055
H	-2.197550	0.185820	0.066283
H	2.776393	2.214003	2.498252
H	1.774238	0.762582	2.587011
H	2.467265	-1.084992	1.368662
H	3.569465	2.804635	-0.027146
H	4.795560	1.775717	-1.906846
H	4.835257	-0.682571	-2.173593
H	1.098465	-1.934691	-0.725250
H	4.192258	-4.692322	0.361214
H	-0.595175	-3.581148	-0.071518
H	2.478027	-6.354893	1.001560
H	0.073118	-5.800818	0.795309

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	1.721010
Cl2	C13	1.720081
O3	C14	1.429743
O3	C12	1.335108
O4	C12	1.203707
O5	C21	1.365467
O5	C18	1.359752
C6	C7	1.502265
C6	C8	1.515891
C6	C9	1.510171
C6	C10	1.509019
C7	C8	1.518657
C7	H27	1.084050
C7	C11	1.470004
C8	C12	1.480233
C8	H28	1.083846
C9	H29	1.091322
C9	H31	1.090627
C9	H30	1.091189
C10	H32	1.085930
C10	H33	1.090825
C10	H34	1.091100
C11	H35	1.080223
C11	C13	1.326851
C14	C15	1.502739
C14	H36	1.089938
C14	H37	1.092034
C15	C16	1.386496
C15	C17	1.390547
C16	H38	1.082377
C16	C18	1.388708
C17	C19	1.385558
C17	H39	1.082802
C18	C20	1.388043
C19	H40	1.081977
C19	C20	1.385494
C20	H41	1.081983
C21	C23	1.387811
C21	C22	1.390025
C22	H42	1.082129
C22	C24	1.386513
C23	H43	1.082080
C23	C25	1.385797
C24	C26	1.386877
C24	H44	1.081939
C25	C26	1.386892
C25	H45	1.081994
C26	H46	1.081427

Total SCF energy

	Value	Units
Total Energy	-1958.42476417	Eh
Nuclear Repulsion	2539.92302180	Eh
Electronic Energy	-4498.34778597	Eh
One Electron Energy	-7733.15365778	Eh
Two Electron Energy	3234.80587182	Eh
Potential Energy	-3911.04954256	Eh
Kinetic Energy	1952.62477838	Eh
Virial Ratio	2.00297035
Dispersion correction	-0.023591674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.67370	-28.01767	0.65604
y	5.30940	-4.35694	0.95246
z	-8.52543	8.42613	-0.09930
μ [Debye]			2.95048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42476417	Eh
Final Single Point Energy	-1958.44835584
Nuclear Repulsion	2539.9230218	Eh
Dispersion correction	-0.023591674	Eh

Report data

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