Permethrin_trans_CONF96_gas

Title:	Permethrin_trans_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417907
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_CONF96_gas
Cl	2.982258	-1.545051	2.480264
Cl	2.644235	-4.350849	3.061855
O	-1.457094	-1.542522	-1.708725
O	0.219073	-0.067450	-1.565772
O	-2.618428	3.755372	0.643417
C	2.065841	-2.563548	-1.813326
C	1.838026	-2.286145	-0.357267
C	0.651796	-2.407170	-1.301103
C	2.457966	-3.953497	-2.257605
C	2.721678	-1.484485	-2.640780
C	2.019808	-3.304436	0.683575
C	-0.175199	-1.202035	-1.537580
C	2.487790	-3.085606	1.906628
C	-2.391614	-0.473721	-1.843204
C	-2.567557	0.292942	-0.562193
C	-2.489981	1.677033	-0.576906
C	-2.815423	-0.374397	0.632436
C	-2.648254	2.395292	0.601485
C	-2.976167	0.350344	1.801913
C	-2.888147	1.733349	1.796678
C	-1.794489	4.467460	-0.178768
C	-2.281291	5.677738	-0.653077
C	-0.505459	4.053884	-0.494832
C	-1.473368	6.479250	-1.443708
C	0.286679	4.862118	-1.295851
C	-0.188757	6.074378	-1.773879
H	2.056752	-1.268310	-0.055303
H	0.083874	-3.328293	-1.232958
H	1.925456	-4.743283	-1.728375
H	2.247558	-4.081125	-3.320568
H	3.526515	-4.116329	-2.108227
H	3.804093	-1.623850	-2.624082
H	2.397158	-1.544998	-3.681424
H	2.506281	-0.482038	-2.281986
H	1.741642	-4.325574	0.453710
H	-2.096603	0.196048	-2.654222
H	-3.322017	-0.963080	-2.133678
H	-2.284559	2.190874	-1.507761
H	-2.876104	-1.454985	0.654046
H	-3.163040	-0.165987	2.734300
H	-3.003156	2.302672	2.709487
H	-3.286398	5.984652	-0.394727
H	-0.119595	3.110273	-0.130555
H	-1.856617	7.422907	-1.809100
H	1.288336	4.536072	-1.543224
H	0.437774	6.698759	-2.396211

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	1.716644
Cl2	C13	1.720426
O3	C12	1.337339
O3	C14	1.426095
O4	C12	1.201469
O5	C18	1.361053
O5	C21	1.364527
C6	C7	1.499653
C6	C8	1.512068
C6	C9	1.510994
C6	C10	1.509695
C7	H27	1.083979
C7	C8	1.520728
C7	C11	1.467417
C8	H28	1.084272
C8	C12	1.480605
C9	H30	1.091078
C9	H31	1.091158
C9	H29	1.089685
C10	H34	1.086291
C10	H32	1.091478
C10	H33	1.091749
C11	C13	1.327687
C11	H35	1.083022
C14	H36	1.092416
C14	H37	1.090641
C14	C15	1.503236
C15	C16	1.386341
C15	C17	1.390654
C16	H38	1.082923
C16	C18	1.389083
C17	H39	1.082506
C17	C19	1.385195
C18	C20	1.387157
C19	C20	1.385813
C19	H40	1.082065
C20	H41	1.081932
C21	C23	1.390158
C21	C22	1.388063
C22	C24	1.385734
C22	H42	1.082211
C23	H43	1.082585
C23	C25	1.386491
C24	H44	1.082072
C24	C26	1.386780
C25	H45	1.082043
C25	C26	1.387128
C26	H46	1.081522

Total SCF energy

	Value	Units
Total Energy	-1958.42595337	Eh
Nuclear Repulsion	2492.94633199	Eh
Electronic Energy	-4451.37228536	Eh
One Electron Energy	-7639.23372598	Eh
Two Electron Energy	3187.86144063	Eh
Potential Energy	-3911.04640944	Eh
Kinetic Energy	1952.62045607	Eh
Virial Ratio	2.00297318
Dispersion correction	-0.022025524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00065	7.84050	-0.16016
y	10.66099	-11.32819	-0.66720
z	-28.91142	27.95949	-0.95193
μ [Debye]			2.98267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42595337	Eh
Final Single Point Energy	-1958.44797889
Nuclear Repulsion	2492.94633199	Eh
Dispersion correction	-0.022025524	Eh

Report data

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