Permethrin_cis_CONF18_gas

Title:	Permethrin_cis_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461015
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF18_gas
Cl	-3.816680	-1.033375	-1.017532
Cl	-1.785644	-1.233162	-3.060614
O	1.140100	2.457859	1.306736
O	0.522956	2.710487	-0.823366
O	2.549571	-2.342475	0.255506
C	-2.393343	2.700094	0.213311
C	-2.050143	1.239989	0.159544
C	-1.117566	2.221061	0.862653
C	-3.490433	3.099269	1.172883
C	-2.389308	3.524606	-1.050050
C	-1.652355	0.567219	-1.087306
C	0.233440	2.496356	0.323762
C	-2.333088	-0.424447	-1.645855
C	2.506664	2.536344	0.915348
C	2.968699	1.302297	0.188444
C	2.506418	0.050704	0.581753
C	3.884317	1.408028	-0.846996
C	2.954677	-1.087061	-0.074702
C	4.344095	0.261900	-1.480122
C	3.881983	-0.986248	-1.105984
C	1.414629	-2.495909	1.006867
C	0.167225	-2.333123	0.420850
C	1.532677	-2.847095	2.341977
C	-0.971781	-2.530545	1.185606
C	0.385587	-3.045435	3.097398
C	-0.866582	-2.884427	2.524065
H	-2.602232	0.608190	0.846911
H	-1.140528	2.152146	1.943829
H	-3.501897	2.477397	2.069225
H	-3.367831	4.136469	1.489839
H	-4.467761	3.009738	0.695624
H	-3.364003	3.440945	-1.533503
H	-2.224940	4.577499	-0.815925
H	-1.633499	3.225560	-1.768604
H	-0.745570	0.877910	-1.589678
H	2.687346	3.426355	0.308406
H	3.050706	2.653679	1.853559
H	1.795604	-0.034482	1.393931
H	4.228006	2.382260	-1.170692
H	5.056119	0.343192	-2.290721
H	4.223703	-1.881841	-1.607542
H	0.090198	-2.067145	-0.625798
H	2.514839	-2.969894	2.779520
H	-1.945978	-2.413457	0.729860
H	0.474803	-3.324199	4.139063
H	-1.758906	-3.042198	3.114899

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	1.722390
Cl2	C13	1.719086
O3	C14	1.423672
O3	C12	1.337816
O4	C12	1.202320
O5	C21	1.369737
O5	C18	1.359858
C6	C7	1.500861
C6	C10	1.508614
C6	C8	1.509545
C6	C9	1.511200
C7	C8	1.525308
C7	H27	1.084641
C7	C11	1.471560
C8	H28	1.083613
C8	C12	1.480341
C9	H31	1.091312
C9	H30	1.091456
C9	H29	1.091002
C10	H33	1.091061
C10	H34	1.084894
C10	H32	1.091218
C11	H35	1.082204
C11	C13	1.326188
C14	H36	1.092311
C14	H37	1.090866
C14	C15	1.504905
C15	C17	1.386244
C15	C16	1.391000
C16	C18	1.387940
C16	H38	1.082657
C17	C19	1.387751
C17	H39	1.082603
C18	C20	1.390540
C19	H40	1.081969
C19	C20	1.382534
C20	H41	1.081859
C21	C22	1.387780
C21	C23	1.385563
C22	H42	1.082659
C22	C24	1.386060
C23	H43	1.082204
C23	C25	1.387737
C24	C26	1.388442
C24	H44	1.081884
C25	H45	1.082005
C25	C26	1.386565
C26	H46	1.081766

Total SCF energy

	Value	Units
Total Energy	-1958.42447403	Eh
Nuclear Repulsion	2678.91282287	Eh
Electronic Energy	-4637.33729690	Eh
One Electron Energy	-8011.07460270	Eh
Two Electron Energy	3373.73730580	Eh
Potential Energy	-3911.04434140	Eh
Kinetic Energy	1952.61986737	Eh
Virial Ratio	2.00297273
Dispersion correction	-0.027232972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.91947	-6.07659	-0.15712
y	18.92067	-18.22358	0.69709
z	16.07508	-15.03744	1.03763
μ [Debye]			3.20238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42447403	Eh
Final Single Point Energy	-1958.451707
Nuclear Repulsion	2678.91282287	Eh
Dispersion correction	-0.027232972	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License