Permethrin_trans_CONF128_gas

Title:	Permethrin_trans_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418040
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_CONF128_gas
Cl	3.008616	-4.813326	-3.101586
Cl	5.407650	-4.578485	-1.517429
O	0.506107	0.367073	-0.673499
O	-0.460821	-1.297479	-1.817015
O	-2.998746	3.086582	2.398398
C	0.798864	-3.085520	0.407497
C	1.674215	-3.105310	-0.811532
C	1.244400	-1.778590	-0.212479
C	1.391342	-3.413720	1.758288
C	-0.624133	-3.569313	0.262907
C	3.090657	-3.485167	-0.758495
C	0.328455	-0.915820	-0.993365
C	3.737705	-4.196222	-1.674117
C	-0.336191	1.332843	-1.309261
C	-1.649213	1.467107	-0.592706
C	-1.721151	2.242101	0.558058
C	-2.786611	0.805592	-1.045216
C	-2.920599	2.358070	1.244806
C	-3.979301	0.923249	-0.349466
C	-4.055624	1.702274	0.795513
C	-2.731282	4.422703	2.362769
C	-2.333087	5.009344	3.557842
C	-2.878432	5.195165	1.216923
C	-2.085246	6.371081	3.603239
C	-2.619575	6.556813	1.277961
C	-2.222651	7.152681	2.464571
H	1.158411	-3.362434	-1.729668
H	1.995356	-1.236125	0.351049
H	2.380107	-2.983076	1.914638
H	0.746834	-3.034326	2.552551
H	1.476350	-4.494156	1.886129
H	-1.276771	-3.066209	0.979001
H	-1.029771	-3.405864	-0.731664
H	-0.666056	-4.639735	0.471753
H	3.675774	-3.156777	0.091768
H	0.225701	2.265121	-1.257570
H	-0.484484	1.081648	-2.360358
H	-0.841566	2.759590	0.923730
H	-2.732598	0.190807	-1.933091
H	-4.862286	0.408508	-0.704159
H	-4.984428	1.803257	1.341328
H	-2.225187	4.395064	4.442193
H	-3.196784	4.747736	0.284646
H	-1.776285	6.822736	4.536806
H	-2.736472	7.154963	0.383775
H	-2.024630	8.215115	2.502962

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	1.717573
Cl2	C13	1.720288
O3	C14	1.430514
O3	C12	1.334050
O4	C12	1.202921
O5	C21	1.363094
O5	C18	1.366606
C6	C8	1.513585
C6	C9	1.511086
C6	C10	1.509928
C6	C7	1.500887
C7	C11	1.467451
C7	H27	1.084039
C7	C8	1.517825
C8	H28	1.084328
C8	C12	1.480915
C9	H31	1.091289
C9	H30	1.090956
C9	H29	1.089750
C10	H34	1.091411
C10	H32	1.091715
C10	H33	1.086476
C11	H35	1.083120
C11	C13	1.327642
C14	H36	1.089742
C14	H37	1.090823
C14	C15	1.501834
C15	C17	1.391417
C15	C16	1.389262
C16	H38	1.084057
C16	C18	1.386992
C17	C19	1.385792
C17	H39	1.081296
C18	C20	1.385718
C19	C20	1.386969
C19	H40	1.081863
C20	H41	1.082030
C21	C23	1.389717
C21	C22	1.389571
C22	C24	1.384852
C22	H42	1.082155
C23	H43	1.081980
C23	C25	1.387378
C24	C26	1.387928
C24	H44	1.082126
C25	C26	1.385875
C25	H45	1.082135
C26	H46	1.081412

Total SCF energy

	Value	Units
Total Energy	-1958.42658225	Eh
Nuclear Repulsion	2399.42421161	Eh
Electronic Energy	-4357.85079386	Eh
One Electron Energy	-7451.92569780	Eh
Two Electron Energy	3094.07490394	Eh
Potential Energy	-3911.04442677	Eh
Kinetic Energy	1952.61784451	Eh
Virial Ratio	2.00297485
Dispersion correction	-0.021415424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.85750	26.63213	-0.22537
y	23.43745	-22.78653	0.65092
z	19.68907	-19.08810	0.60097
μ [Debye]			2.32357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42658225	Eh
Final Single Point Energy	-1958.44799768
Nuclear Repulsion	2399.42421161	Eh
Dispersion correction	-0.021415424	Eh

Report data

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