Permethrin_trans_CONF342_gas

Title:	Permethrin_trans_CONF342_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411153
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_CONF342_gas
Cl	0.925361	-0.449163	-1.802347
Cl	3.533690	-0.693841	-3.025137
O	-0.624272	-1.815241	1.568728
O	-1.516192	-3.174514	0.027341
O	-0.519326	3.384343	0.432084
C	1.372063	-4.424892	-0.064736
C	1.171163	-3.424198	-1.150983
C	0.856809	-3.041323	0.280294
C	2.780834	-4.716297	0.395381
C	0.459837	-5.624827	-0.000863
C	2.286092	-2.752995	-1.852367
C	-0.553720	-2.723335	0.591658
C	2.251556	-1.468196	-2.183966
C	-1.864139	-1.125647	1.745858
C	-1.926330	0.026974	0.784658
C	-1.245082	1.200244	1.083628
C	-2.578427	-0.093666	-0.438549
C	-1.218969	2.241373	0.167955
C	-2.538623	0.948542	-1.351590
C	-1.862307	2.122360	-1.053838
C	-0.891366	4.171162	1.480072
C	0.078559	5.027459	1.987184
C	-2.175316	4.172742	2.011876
C	-0.240948	5.886444	3.024990
C	-2.476848	5.035065	3.056596
C	-1.517765	5.893922	3.569348
H	0.284598	-3.580196	-1.760436
H	1.575645	-2.393069	0.767929
H	3.422715	-3.835082	0.366246
H	2.780042	-5.088560	1.420776
H	3.239385	-5.482688	-0.232987
H	-0.537606	-5.415314	-0.378784
H	0.880469	-6.440596	-0.591774
H	0.362612	-5.978818	1.027134
H	3.159535	-3.326738	-2.139368
H	-2.711897	-1.800319	1.622202
H	-1.851067	-0.775306	2.777629
H	-0.724031	1.304420	2.028409
H	-3.098369	-1.010151	-0.682632
H	-3.040701	0.849168	-2.304623
H	-1.827374	2.941617	-1.759868
H	1.072981	5.015771	1.560603
H	-2.939632	3.516831	1.616424
H	0.518119	6.552204	3.414277
H	-3.478391	5.035048	3.466574
H	-1.761750	6.563879	4.382447

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	1.715475
Cl2	C13	1.717866
O3	C12	1.335769
O3	C14	1.429750
O4	C12	1.203482
O5	C21	1.362269
O5	C18	1.365886
C6	C8	1.516178
C6	C10	1.508668
C6	C9	1.510384
C6	C7	1.490531
C7	C8	1.514584
C7	H27	1.087091
C7	C11	1.478350
C8	H28	1.083857
C8	C12	1.479073
C9	H30	1.090878
C9	H29	1.090596
C9	H31	1.092003
C10	H32	1.087020
C10	H34	1.091577
C10	H33	1.091598
C11	C13	1.327350
C11	H35	1.083722
C14	H37	1.089707
C14	C15	1.502101
C14	H36	1.090489
C15	C16	1.389260
C15	C17	1.391409
C16	C18	1.386755
C16	H38	1.083955
C17	C19	1.386155
C17	H39	1.081601
C18	C20	1.385939
C19	H40	1.081771
C19	C20	1.387050
C20	H41	1.082072
C21	C23	1.389729
C21	C22	1.389662
C22	C24	1.384551
C22	H42	1.082120
C23	C25	1.387790
C23	H43	1.082026
C24	H44	1.082111
C24	C26	1.388036
C25	H45	1.082206
C25	C26	1.385781
C26	H46	1.081435

Total SCF energy

	Value	Units
Total Energy	-1958.42322499	Eh
Nuclear Repulsion	2568.44837390	Eh
Electronic Energy	-4526.87159889	Eh
One Electron Energy	-7790.41778252	Eh
Two Electron Energy	3263.54618363	Eh
Potential Energy	-3911.05205066	Eh
Kinetic Energy	1952.62882567	Eh
Virial Ratio	2.00296749
Dispersion correction	-0.024658426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.10993	10.20598	0.09604
y	-11.35795	10.95975	-0.39821
z	19.33590	-18.79140	0.54450
μ [Debye]			1.73193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42322499	Eh
Final Single Point Energy	-1958.44788342
Nuclear Repulsion	2568.4483739	Eh
Dispersion correction	-0.024658426	Eh

Report data

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