Permethrin_trans_CONF184_gas

Title:	Permethrin_trans_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418007
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF184_gas
Cl	2.783114	-2.626063	-3.661551
Cl	4.991188	-1.239620	-2.425475
O	-1.098549	-1.312507	1.346448
O	-1.368366	-2.514434	-0.524493
O	-2.773988	3.885381	0.822185
C	1.392815	-3.701843	0.372067
C	1.582835	-2.726920	-0.755199
C	0.796465	-2.312720	0.470170
C	2.545223	-3.996454	1.303432
C	0.518074	-4.905556	0.120474
C	2.880919	-2.094189	-1.024303
C	-0.661519	-2.074424	0.343405
C	3.464597	-2.003734	-2.213152
C	-2.493118	-0.988502	1.384218
C	-2.807501	0.222806	0.553559
C	-2.609948	1.489171	1.094199
C	-3.290670	0.092685	-0.743045
C	-2.888523	2.618445	0.336051
C	-3.575195	1.226635	-1.488333
C	-3.371815	2.489574	-0.959360
C	-1.808890	4.205144	1.730936
C	-0.496762	3.762913	1.610730
C	-2.171943	5.057797	2.763449
C	0.445441	4.176335	2.539640
C	-1.216454	5.472421	3.677973
C	0.093800	5.030310	3.574923
H	0.972353	-2.926380	-1.628505
H	1.295974	-1.649854	1.168214
H	2.175243	-4.412698	2.241540
H	3.221093	-4.727949	0.857787
H	3.132448	-3.113245	1.551873
H	1.128235	-5.724656	-0.263590
H	0.054278	-5.247019	1.048036
H	-0.273108	-4.713634	-0.599125
H	3.420540	-1.659828	-0.191610
H	-3.092697	-1.843911	1.070326
H	-2.700992	-0.794608	2.436343
H	-2.248440	1.589635	2.110892
H	-3.435579	-0.890867	-1.167875
H	-3.953908	1.127281	-2.496810
H	-3.592278	3.377851	-1.536505
H	-0.210421	3.106215	0.799288
H	-3.197008	5.396120	2.838568
H	1.466881	3.832145	2.444940
H	-1.502844	6.140814	4.479138
H	0.836401	5.351763	4.292398

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	1.717432
Cl2	C13	1.720300
O3	C12	1.333270
O3	C14	1.432211
O4	C12	1.202700
O5	C21	1.363632
O5	C18	1.361826
C6	C8	1.514899
C6	C9	1.510722
C6	C7	1.502435
C6	C10	1.509104
C7	C8	1.513760
C7	H27	1.084037
C7	C11	1.468941
C8	H28	1.084512
C8	C12	1.482758
C9	H31	1.089318
C9	H30	1.091093
C9	H29	1.090959
C10	H34	1.086566
C10	H32	1.091204
C10	H33	1.091822
C11	H35	1.083161
C11	C13	1.327488
C14	H37	1.089850
C14	C15	1.502031
C14	H36	1.090756
C15	C16	1.391042
C15	C17	1.389808
C16	C18	1.388399
C16	H38	1.083718
C17	H39	1.081135
C17	C19	1.386453
C18	C20	1.388621
C19	H40	1.081814
C19	C20	1.384265
C20	H41	1.082006
C21	C23	1.387410
C21	C22	1.389855
C22	C24	1.386196
C22	H42	1.082442
C23	C25	1.386083
C23	H43	1.082064
C24	C26	1.387348
C24	H44	1.082023
C25	H45	1.081958
C25	C26	1.386668
C26	H46	1.081461

Total SCF energy

	Value	Units
Total Energy	-1958.42678446	Eh
Nuclear Repulsion	2446.70283921	Eh
Electronic Energy	-4405.12962367	Eh
One Electron Energy	-7546.51880118	Eh
Two Electron Energy	3141.38917751	Eh
Potential Energy	-3911.04057629	Eh
Kinetic Energy	1952.61379184	Eh
Virial Ratio	2.00297703
Dispersion correction	-0.021326208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.47933	17.54172	0.06240
y	-1.64416	1.49253	-0.15163
z	26.17593	-24.97773	1.19820
μ [Debye]			3.07397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42678446	Eh
Final Single Point Energy	-1958.44811066
Nuclear Repulsion	2446.70283921	Eh
Dispersion correction	-0.021326208	Eh

Report data

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