Permethrin_cis_CONF85_gas

Title:	Permethrin_cis_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418091
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_CONF85_gas
Cl	-1.394398	1.117654	2.817006
Cl	-2.002514	-1.166997	1.166034
O	1.192247	3.203235	-0.571811
O	-0.181727	1.912350	-1.769521
O	2.626440	-2.480844	-1.083984
C	-2.494622	3.705703	-0.803807
C	-2.202202	2.819471	0.364338
C	-1.072173	3.600197	-0.316599
C	-3.175116	5.017227	-0.480449
C	-2.933151	3.141600	-2.133711
C	-2.242903	1.348767	0.279465
C	-0.016783	2.812865	-0.992299
C	-1.924299	0.544570	1.284902
C	2.282523	2.357082	-0.929220
C	2.198896	1.020862	-0.242321
C	2.415784	-0.144033	-0.963004
C	1.894799	0.942792	1.112240
C	2.353435	-1.376833	-0.331224
C	1.818050	-0.294466	1.731211
C	2.054017	-1.460514	1.021723
C	1.859755	-3.600727	-0.945648
C	2.501520	-4.825622	-1.061049
C	0.485099	-3.541200	-0.749351
C	1.762689	-5.995907	-0.980491
C	-0.238354	-4.720177	-0.659843
C	0.392099	-5.950888	-0.772662
H	-2.465609	3.216792	1.338691
H	-0.697169	4.443891	0.251190
H	-4.258500	4.890432	-0.449153
H	-2.861381	5.417021	0.484821
H	-2.948662	5.768565	-1.238746
H	-4.013849	2.988636	-2.125607
H	-2.708447	3.851473	-2.930907
H	-2.454618	2.204605	-2.398916
H	-2.544362	0.878632	-0.646670
H	2.341239	2.232443	-2.012624
H	3.168838	2.904110	-0.606066
H	2.616856	-0.104602	-2.026457
H	1.704229	1.841246	1.684778
H	1.572454	-0.354445	2.782810
H	1.997280	-2.421943	1.515315
H	3.571975	-4.853859	-1.217204
H	-0.018387	-2.586518	-0.666741
H	2.266900	-6.948946	-1.072760
H	-1.308365	-4.671321	-0.505364
H	-0.180178	-6.865981	-0.702670

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	1.719466
Cl2	C13	1.717472
O3	C12	1.338265
O3	C14	1.425629
O4	C12	1.200920
O5	C21	1.364214
O5	C18	1.363825
C6	C7	1.495152
C6	C9	1.512524
C6	C10	1.509690
C6	C8	1.507270
C7	H27	1.084717
C7	C8	1.533028
C7	C11	1.473713
C8	C12	1.479970
C8	H28	1.083897
C9	H30	1.090876
C9	H29	1.091227
C9	H31	1.091240
C10	H33	1.090841
C10	H32	1.091500
C10	H34	1.085029
C11	H35	1.081495
C11	C13	1.326328
C14	H36	1.092129
C14	H37	1.090515
C14	C15	1.504762
C15	C17	1.390469
C15	C16	1.386869
C16	H38	1.083013
C16	C18	1.386661
C17	H39	1.082283
C17	C19	1.385577
C18	C20	1.388207
C19	H40	1.081562
C19	C20	1.385179
C20	H41	1.082219
C21	C23	1.389876
C21	C22	1.387641
C22	H42	1.082153
C22	C24	1.386336
C23	H43	1.082470
C23	C25	1.386139
C24	H44	1.082139
C24	C26	1.386988
C25	H45	1.082208
C25	C26	1.387389
C26	H46	1.081571

Total SCF energy

	Value	Units
Total Energy	-1958.42223664	Eh
Nuclear Repulsion	2653.54479628	Eh
Electronic Energy	-4611.96703292	Eh
One Electron Energy	-7960.73787464	Eh
Two Electron Energy	3348.77084172	Eh
Potential Energy	-3911.04998914	Eh
Kinetic Energy	1952.62775250	Eh
Virial Ratio	2.00296753
Dispersion correction	-0.027018219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12610	1.74742	-0.37868
y	11.32405	-10.41300	0.91105
z	-15.15937	15.32843	0.16906
μ [Debye]			2.54433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42223664	Eh
Final Single Point Energy	-1958.44925486
Nuclear Repulsion	2653.54479628	Eh
Dispersion correction	-0.027018219	Eh

Report data

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