Permethrin_cis_CONF42_gas

Title:	Permethrin_cis_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411304
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_CONF42_gas
Cl	-2.600202	-0.757605	1.855067
Cl	-2.340665	-1.764391	-0.834387
O	1.324016	3.164204	0.047988
O	0.055597	2.424897	-1.641322
O	2.093042	-2.038748	-1.063966
C	-2.370136	3.406974	0.007868
C	-2.064179	2.048637	0.563279
C	-0.953263	3.097265	0.424662
C	-3.111701	4.346261	0.932070
C	-2.758525	3.597091	-1.438291
C	-2.082601	0.833338	-0.260974
C	0.157348	2.859018	-0.522387
C	-2.309411	-0.393235	0.195549
C	2.526703	2.793001	-0.637970
C	2.935413	1.402206	-0.244027
C	2.348632	0.296037	-0.852781
C	3.854357	1.206973	0.779210
C	2.673806	-0.980158	-0.428003
C	4.189702	-0.076654	1.185591
C	3.599655	-1.177502	0.588908
C	1.258836	-2.866247	-0.372760
C	0.691599	-2.540704	0.852774
C	0.962377	-4.080038	-0.981858
C	-0.163801	-3.446026	1.465213
C	0.100605	-4.967241	-0.360825
C	-0.463418	-4.659720	0.869660
H	-2.362596	1.891612	1.593009
H	-0.634911	3.532859	1.364409
H	-4.188703	4.192261	0.849533
H	-2.836095	4.198925	1.977047
H	-2.902061	5.386460	0.677333
H	-3.830334	3.426122	-1.549849
H	-2.555610	4.624047	-1.746163
H	-2.237594	2.945484	-2.131496
H	-1.903073	0.919884	-1.323125
H	2.400735	2.886774	-1.716943
H	3.273079	3.518335	-0.315648
H	1.632704	0.419773	-1.654285
H	4.313638	2.061198	1.261216
H	4.915286	-0.221135	1.974864
H	3.854328	-2.181115	0.904634
H	0.893825	-1.590143	1.327922
H	1.406615	-4.316071	-1.939925
H	-0.609057	-3.184111	2.415418
H	-0.126003	-5.909657	-0.842031
H	-1.134403	-5.355799	1.353990

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	1.723753
Cl2	C13	1.715172
O3	C12	1.334009
O3	C14	1.433452
O4	C12	1.204504
O5	C18	1.364679
O5	C21	1.363239
C6	C7	1.499057
C6	C8	1.509028
C6	C10	1.509426
C6	C9	1.512061
C7	C8	1.533939
C7	C11	1.468565
C7	H27	1.083537
C8	H28	1.083612
C8	C12	1.478892
C9	H31	1.091262
C9	H29	1.091083
C9	H30	1.090708
C10	H33	1.091145
C10	H32	1.091078
C10	H34	1.084663
C11	H35	1.080687
C11	C13	1.328284
C14	H37	1.089531
C14	H36	1.090341
C14	C15	1.502180
C15	C17	1.389096
C15	C16	1.392301
C16	H38	1.081791
C16	C18	1.383780
C17	C19	1.387552
C17	H39	1.083037
C18	C20	1.389334
C19	C20	1.384215
C19	H40	1.081803
C20	H41	1.082488
C21	C23	1.390028
C21	C22	1.389125
C22	H42	1.081770
C22	C24	1.387948
C23	C25	1.384002
C23	H43	1.082105
C24	C26	1.384741
C24	H44	1.081546
C25	C26	1.388087
C25	H45	1.082154
C26	H46	1.081352

Total SCF energy

	Value	Units
Total Energy	-1958.42362547	Eh
Nuclear Repulsion	2676.19141469	Eh
Electronic Energy	-4634.61504015	Eh
One Electron Energy	-8006.14488436	Eh
Two Electron Energy	3371.52984421	Eh
Potential Energy	-3911.04575898	Eh
Kinetic Energy	1952.62213352	Eh
Virial Ratio	2.00297113
Dispersion correction	-0.026759526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.78806	-4.61574	0.17232
y	19.89839	-18.90780	0.99059
z	0.20159	0.51814	0.71973
μ [Debye]			3.14298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42362547	Eh
Final Single Point Energy	-1958.45038499
Nuclear Repulsion	2676.19141469	Eh
Dispersion correction	-0.026759526	Eh

Report data

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