Permethrin_cis_CONF3_gas

Title:	Permethrin_cis_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418133
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_CONF3_gas
Cl	-3.969947	-0.938541	1.334241
Cl	-3.546930	-1.690269	-1.415969
O	1.376189	2.601393	0.071552
O	0.013268	1.823565	-1.528560
O	3.053947	-2.327301	0.198686
C	-2.198200	2.948688	0.413501
C	-2.090005	1.475639	0.684560
C	-0.835056	2.337652	0.657139
C	-2.735769	3.804341	1.535816
C	-2.603134	3.443948	-0.952437
C	-2.396177	0.473861	-0.345569
C	0.190926	2.212757	-0.402526
C	-3.195821	-0.567862	-0.161352
C	2.536188	2.464783	-0.752622
C	3.358988	1.293075	-0.297932
C	2.798118	0.019717	-0.285699
C	4.671794	1.471156	0.113414
C	3.543614	-1.059358	0.164711
C	5.422324	0.378951	0.528064
C	4.863607	-0.884952	0.567573
C	1.708895	-2.528375	0.358957
C	1.059656	-3.341490	-0.555569
C	1.019198	-1.977687	1.432407
C	-0.290908	-3.612573	-0.389271
C	-0.331644	-2.248111	1.580507
C	-0.990628	-3.067943	0.675483
H	-2.368490	1.177597	1.688669
H	-0.411786	2.540357	1.633660
H	-2.447935	3.423316	2.516349
H	-2.365763	4.827926	1.455659
H	-3.825816	3.839214	1.501614
H	-2.282027	4.478185	-1.087062
H	-2.191176	2.864577	-1.773239
H	-3.690399	3.421939	-1.040847
H	-1.958783	0.581864	-1.327793
H	2.250951	2.364193	-1.800635
H	3.099542	3.391556	-0.640337
H	1.785491	-0.134100	-0.637493
H	5.111347	2.460758	0.114635
H	6.447589	0.518166	0.844294
H	5.435451	-1.738017	0.907841
H	1.613014	-3.758003	-1.386862
H	1.533867	-1.345361	2.144681
H	-0.799107	-4.246367	-1.103543
H	-0.874492	-1.817372	2.411579
H	-2.043663	-3.278158	0.799569

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	1.724376
Cl2	C13	1.719633
O3	C12	1.334405
O3	C14	1.429518
O4	C12	1.204569
O5	C21	1.369410
O5	C18	1.359635
C6	C7	1.501683
C6	C8	1.513567
C6	C10	1.508324
C6	C9	1.510203
C7	C8	1.522733
C7	H27	1.083798
C7	C11	1.469172
C8	H28	1.083439
C8	C12	1.480246
C9	H29	1.090630
C9	H31	1.091141
C9	H30	1.091355
C10	H32	1.091274
C10	H34	1.091076
C10	H33	1.085862
C11	H35	1.080621
C11	C13	1.326105
C14	C15	1.502213
C14	H36	1.090784
C14	H37	1.090360
C15	C17	1.387220
C15	C16	1.391462
C16	H38	1.082974
C16	C18	1.386736
C17	C19	1.388575
C17	H39	1.082830
C18	C20	1.391078
C19	H40	1.081920
C19	C20	1.382453
C20	H41	1.081900
C21	C23	1.389689
C21	C22	1.385289
C22	C24	1.387503
C22	H42	1.082006
C23	H43	1.082615
C23	C25	1.385582
C24	C26	1.385616
C24	H44	1.081733
C25	C26	1.387607
C25	H45	1.082082
C26	H46	1.080958

Total SCF energy

	Value	Units
Total Energy	-1958.42494096	Eh
Nuclear Repulsion	2649.49719258	Eh
Electronic Energy	-4607.92213354	Eh
One Electron Energy	-7952.29881487	Eh
Two Electron Energy	3344.37668133	Eh
Potential Energy	-3911.03950588	Eh
Kinetic Energy	1952.61456492	Eh
Virial Ratio	2.00297569
Dispersion correction	-0.026773655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.33161	-13.10391	0.22771
y	22.06350	-20.93279	1.13071
z	3.45979	-2.92431	0.53548
μ [Debye]			3.23227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42494096	Eh
Final Single Point Energy	-1958.45171461
Nuclear Repulsion	2649.49719258	Eh
Dispersion correction	-0.026773655	Eh

Report data

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