Permethrin_cis_CONF87_gas

Title:	Permethrin_cis_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411272
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_CONF87_gas
Cl	-1.411645	1.060782	2.758668
Cl	-2.117432	-1.175913	1.079082
O	1.180207	3.196261	-0.568179
O	-0.213392	1.905101	-1.743896
O	2.618266	-2.485320	-1.086093
C	-2.495897	3.745764	-0.788190
C	-2.234724	2.830109	0.363851
C	-1.080547	3.599726	-0.287363
C	-3.151466	5.065727	-0.448189
C	-2.930332	3.215987	-2.133262
C	-2.310003	1.362699	0.247284
C	-0.035151	2.806984	-0.970815
C	-1.989340	0.530732	1.229078
C	2.264755	2.351086	-0.944684
C	2.199515	1.018176	-0.249859
C	2.401031	-0.149728	-0.970129
C	1.930822	0.946180	1.112445
C	2.360097	-1.379725	-0.330947
C	1.875971	-0.288111	1.739524
C	2.097825	-1.457067	1.030326
C	1.873668	-3.615115	-0.912752
C	2.528097	-4.830746	-1.051956
C	0.507477	-3.575301	-0.659998
C	1.810905	-6.011417	-0.937785
C	-0.193912	-4.764506	-0.538000
C	0.449719	-5.985995	-0.673028
H	-2.499394	3.212292	1.344121
H	-0.695405	4.425403	0.299607
H	-4.237712	4.962922	-0.435728
H	-2.843757	5.438954	0.529568
H	-2.896695	5.826578	-1.187609
H	-2.691426	3.940583	-2.912974
H	-2.460557	2.279055	-2.413802
H	-4.012716	3.075642	-2.136690
H	-2.644009	0.919663	-0.680861
H	2.300301	2.221128	-2.028507
H	3.156651	2.901593	-0.643190
H	2.574376	-0.114783	-2.038541
H	1.752618	1.846905	1.685231
H	1.659566	-0.343713	2.797805
H	2.059357	-2.415542	1.531219
H	3.591344	-4.843613	-1.252437
H	-0.007005	-2.628264	-0.559495
H	2.325173	-6.957029	-1.048411
H	-1.257171	-4.730914	-0.339449
H	-0.105472	-6.909143	-0.576987

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	1.718816
Cl2	C13	1.718006
O3	C14	1.425595
O3	C12	1.338188
O4	C12	1.201173
O5	C21	1.364152
O5	C18	1.363538
C6	C7	1.494602
C6	C9	1.512506
C6	C10	1.509509
C6	C8	1.508433
C7	H27	1.084916
C7	C8	1.532486
C7	C11	1.473956
C8	H28	1.083795
C8	C12	1.479324
C9	H30	1.090868
C9	H29	1.091171
C9	H31	1.091121
C10	H34	1.091450
C10	H32	1.090902
C10	H33	1.085004
C11	C13	1.326240
C11	H35	1.081339
C14	H36	1.092165
C14	H37	1.090612
C14	C15	1.504555
C15	C17	1.390414
C15	C16	1.386866
C16	H38	1.082947
C16	C18	1.386767
C17	H39	1.082195
C17	C19	1.385536
C18	C20	1.388464
C19	H40	1.081611
C19	C20	1.385149
C20	H41	1.082150
C21	C23	1.389945
C21	C22	1.387593
C22	H42	1.082059
C22	C24	1.386140
C23	H43	1.082438
C23	C25	1.386015
C24	H44	1.082078
C24	C26	1.386928
C25	H45	1.082160
C25	C26	1.387274
C26	H46	1.081510

Total SCF energy

	Value	Units
Total Energy	-1958.42234627	Eh
Nuclear Repulsion	2648.42444645	Eh
Electronic Energy	-4606.84679272	Eh
One Electron Energy	-7950.51707345	Eh
Two Electron Energy	3343.67028073	Eh
Potential Energy	-3911.05140355	Eh
Kinetic Energy	1952.62905727	Eh
Virial Ratio	2.00296692
Dispersion correction	-0.026728870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54304	1.18496	-0.35808
y	11.76205	-10.82994	0.93211
z	-14.53824	14.72172	0.18348
μ [Debye]			2.58054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42234627	Eh
Final Single Point Energy	-1958.44907514
Nuclear Repulsion	2648.42444645	Eh
Dispersion correction	-0.026728870	Eh

Report data

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