Permethrin_cis_CONF71_gas

Title:	Permethrin_cis_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418096
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_CONF71_gas
Cl	-1.760686	-0.120549	-0.016292
Cl	-2.076605	0.045604	-2.883081
O	0.692118	2.660080	1.070950
O	0.054289	3.191455	-1.006515
O	1.331768	-2.549943	1.590447
C	-2.567721	4.230091	0.236741
C	-2.752236	2.759720	0.071882
C	-1.516494	3.296494	0.793861
C	-3.430292	4.903478	1.280202
C	-2.293933	5.113235	-0.955645
C	-2.624133	2.088896	-1.239084
C	-0.198721	3.068525	0.162969
C	-2.219214	0.833049	-1.364211
C	1.932324	2.143910	0.577504
C	1.756015	0.730340	0.099225
C	1.680264	-0.297966	1.031889
C	1.614610	0.439963	-1.251653
C	1.455295	-1.600805	0.618133
C	1.389441	-0.867282	-1.657051
C	1.303494	-1.893259	-0.731931
C	1.869971	-3.789720	1.414736
C	1.167967	-4.862409	1.947001
C	3.091255	-3.993703	0.783012
C	1.689796	-6.142130	1.844899
C	3.595820	-5.280706	0.679587
C	2.901305	-6.360012	1.205740
H	-3.463608	2.286264	0.743189
H	-1.519500	3.166789	1.869494
H	-2.949993	5.807930	1.656798
H	-4.394053	5.189310	0.855459
H	-3.626152	4.252622	2.133292
H	-1.684619	4.641451	-1.719881
H	-3.239995	5.416991	-1.408181
H	-1.776738	6.020895	-0.640993
H	-2.871255	2.632450	-2.141857
H	2.335495	2.783137	-0.209186
H	2.608524	2.185069	1.431026
H	1.786180	-0.091469	2.090393
H	1.657117	1.235322	-1.982591
H	1.260684	-1.088995	-2.707762
H	1.110669	-2.907221	-1.057475
H	0.220504	-4.686404	2.439267
H	3.646752	-3.158407	0.376649
H	1.138697	-6.974630	2.262151
H	4.546425	-5.436357	0.186569
H	3.302256	-7.360752	1.120541

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	1.713617
Cl2	C13	1.716791
O3	C12	1.335983
O3	C14	1.431094
O4	C12	1.202838
O5	C18	1.364374
O5	C21	1.362932
C6	C9	1.512048
C6	C8	1.512304
C6	C10	1.508870
C6	C7	1.491045
C7	H27	1.086676
C7	C11	1.478190
C7	C8	1.528541
C8	H28	1.083429
C8	C12	1.478689
C9	H29	1.091121
C9	H30	1.091303
C9	H31	1.090751
C10	H34	1.091029
C10	H33	1.091829
C10	H32	1.085311
C11	C13	1.325431
C11	H35	1.082367
C14	C15	1.502670
C14	H37	1.089697
C14	H36	1.090889
C15	C16	1.390329
C15	C17	1.388951
C16	C18	1.385350
C16	H38	1.083647
C17	H39	1.081052
C17	C19	1.387061
C18	C20	1.389693
C19	H40	1.081540
C19	C20	1.384147
C20	H41	1.082257
C21	C22	1.388084
C21	C23	1.390043
C22	C24	1.385791
C22	H42	1.082123
C23	C25	1.386239
C23	H43	1.082325
C24	H44	1.082065
C24	C26	1.386993
C25	H45	1.082102
C25	C26	1.387116
C26	H46	1.081435

Total SCF energy

	Value	Units
Total Energy	-1958.42099046	Eh
Nuclear Repulsion	2637.43989339	Eh
Electronic Energy	-4595.86088385	Eh
One Electron Energy	-7928.90585904	Eh
Two Electron Energy	3333.04497519	Eh
Potential Energy	-3911.06622677	Eh
Kinetic Energy	1952.64523631	Eh
Virial Ratio	2.00295791
Dispersion correction	-0.026935133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81941	-3.94293	-0.12352
y	13.27050	-12.92216	0.34834
z	9.06434	-8.72084	0.34350
μ [Debye]			1.28251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42099046	Eh
Final Single Point Energy	-1958.44792559
Nuclear Repulsion	2637.43989339	Eh
Dispersion correction	-0.026935133	Eh

Report data

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