Permethrin_cis_CONF69_gas

Title:	Permethrin_cis_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418097
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_CONF69_gas
Cl	-5.144834	2.475905	-0.036534
Cl	-4.239688	2.396356	2.698234
O	1.296048	1.989820	-1.069717
O	0.310810	1.471187	0.869040
O	3.484617	-2.543311	-0.869517
C	-1.656530	-0.022757	-1.103686
C	-2.334179	1.258335	-0.713019
C	-0.894982	1.284289	-1.205206
C	-2.066485	-0.639290	-2.419999
C	-1.295018	-1.053055	-0.064637
C	-2.703573	1.563135	0.675928
C	0.256727	1.581089	-0.326108
C	-3.871033	2.072327	1.049723
C	2.515312	2.256626	-0.401172
C	3.318416	1.019255	-0.095988
C	2.988307	-0.223873	-0.610623
C	4.461401	1.148772	0.688497
C	3.791671	-1.322864	-0.333386
C	5.263856	0.051368	0.944488
C	4.931991	-1.198158	0.439240
C	2.339656	-3.163857	-0.465470
C	1.837273	-3.044669	0.824985
C	1.701682	-3.974878	-1.395450
C	0.701091	-3.757349	1.179175
C	0.567896	-4.680565	-1.025850
C	0.061121	-4.576615	0.261763
H	-3.029841	1.644421	-1.449184
H	-0.770569	1.664493	-2.212433
H	-2.325278	0.113654	-3.165388
H	-1.258583	-1.249907	-2.826917
H	-2.935866	-1.284653	-2.284692
H	-2.155761	-1.695080	0.126949
H	-0.488521	-1.691215	-0.427517
H	-0.975505	-0.634476	0.884862
H	-1.987555	1.366455	1.460951
H	3.075058	2.896542	-1.085439
H	2.340582	2.823005	0.516903
H	2.118408	-0.356323	-1.241370
H	4.726811	2.115483	1.099686
H	6.151356	0.163605	1.552818
H	5.548422	-2.064880	0.636814
H	2.325731	-2.407200	1.550489
H	2.104343	-4.054418	-2.396736
H	0.314271	-3.665909	2.185519
H	0.076602	-5.313418	-1.753227
H	-0.824563	-5.127688	0.546897

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	1.722033
Cl2	C13	1.720026
O3	C14	1.415889
O3	C12	1.341717
O4	C12	1.201408
O5	C18	1.367922
O5	C21	1.363549
C6	C9	1.510250
C6	C10	1.507258
C6	C8	1.516124
C6	C7	1.501008
C7	C8	1.521253
C7	H27	1.083950
C7	C11	1.469193
C8	H28	1.083762
C8	C12	1.478965
C9	H29	1.090644
C9	H31	1.091158
C9	H30	1.091394
C10	H33	1.090581
C10	H34	1.085746
C10	H32	1.090770
C11	H35	1.080567
C11	C13	1.327389
C14	H37	1.092784
C14	H36	1.091343
C14	C15	1.506387
C15	C16	1.385348
C15	C17	1.392338
C16	H38	1.082640
C16	C18	1.389257
C17	C19	1.383387
C17	H39	1.083535
C18	C20	1.383052
C19	H40	1.081813
C19	C20	1.388065
C20	H41	1.081772
C21	C23	1.389111
C21	C22	1.389917
C22	H42	1.082273
C22	C24	1.387182
C23	H43	1.082144
C23	C25	1.385666
C24	H44	1.081998
C24	C26	1.386508
C25	H45	1.082104
C25	C26	1.387650
C26	H46	1.081397

Total SCF energy

	Value	Units
Total Energy	-1958.42451120	Eh
Nuclear Repulsion	2569.25531204	Eh
Electronic Energy	-4527.67982324	Eh
One Electron Energy	-7791.63711307	Eh
Two Electron Energy	3263.95728983	Eh
Potential Energy	-3911.03873411	Eh
Kinetic Energy	1952.61422291	Eh
Virial Ratio	2.00297565
Dispersion correction	-0.025629040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.95426	-23.30586	0.64840
y	-21.64115	21.41727	-0.22388
z	-12.16875	11.51678	-0.65197
μ [Debye]			2.40547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4245112	Eh
Final Single Point Energy	-1958.45014024
Nuclear Repulsion	2569.25531204	Eh
Dispersion correction	-0.025629040	Eh

Report data

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