Permethrin_cis_CONF86_gas

Title:	Permethrin_cis_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411273
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_CONF86_gas
Cl	-1.424864	1.092832	2.809427
Cl	-2.050764	-1.168176	1.132899
O	1.194519	3.204754	-0.568252
O	-0.184728	1.921039	-1.768952
O	2.621789	-2.479152	-1.084938
C	-2.489429	3.724804	-0.794853
C	-2.203804	2.827534	0.367100
C	-1.067946	3.605178	-0.307783
C	-3.158979	5.040122	-0.464275
C	-2.931641	3.171575	-2.128049
C	-2.257848	1.358325	0.269681
C	-0.016048	2.818070	-0.988185
C	-1.953126	0.541648	1.269263
C	2.282395	2.357028	-0.928684
C	2.198037	1.021449	-0.241046
C	2.411514	-0.143562	-0.962058
C	1.897268	0.943923	1.114394
C	2.349936	-1.376515	-0.330201
C	1.820323	-0.293109	1.733441
C	2.053421	-1.459646	1.023670
C	1.870297	-3.607624	-0.932634
C	2.527003	-4.825108	-1.040887
C	0.495965	-3.563791	-0.729405
C	1.803749	-6.003812	-0.947219
C	-0.211802	-4.750975	-0.626738
C	0.433775	-5.974219	-0.733835
H	-2.463500	3.218624	1.345088
H	-0.687966	4.442333	0.265955
H	-2.846908	5.428465	0.506131
H	-2.920096	5.794920	-1.214909
H	-4.243495	4.923763	-0.440765
H	-2.453312	2.237000	-2.401360
H	-4.012005	3.017951	-2.117737
H	-2.709364	3.888532	-2.919680
H	-2.559793	0.899765	-0.661585
H	2.337113	2.231317	-2.012299
H	3.170749	2.902679	-0.608290
H	2.610043	-0.104266	-2.025842
H	1.709639	1.842443	1.687454
H	1.578301	-0.352763	2.785966
H	1.997506	-2.420488	1.518222
H	3.596734	-4.840610	-1.202286
H	-0.019047	-2.614972	-0.651768
H	2.319402	-6.950981	-1.034894
H	-1.281659	-4.714833	-0.468175
H	-0.126479	-6.895760	-0.653861

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	1.719003
Cl2	C13	1.718030
O3	C12	1.338410
O3	C14	1.425491
O4	C12	1.201131
O5	C21	1.364326
O5	C18	1.363576
C6	C7	1.495597
C6	C9	1.512495
C6	C10	1.509644
C6	C8	1.507369
C7	H27	1.084829
C7	C8	1.533092
C7	C11	1.473427
C8	C12	1.479519
C8	H28	1.083692
C9	H29	1.090819
C9	H31	1.090994
C9	H30	1.090980
C10	H33	1.091280
C10	H34	1.090923
C10	H32	1.084863
C11	C13	1.326266
C11	H35	1.081066
C14	H36	1.092254
C14	H37	1.090670
C14	C15	1.504571
C15	C17	1.390572
C15	C16	1.386608
C16	H38	1.082864
C16	C18	1.386798
C17	H39	1.082100
C17	C19	1.385420
C18	C20	1.388452
C19	H40	1.081639
C19	C20	1.385250
C20	H41	1.082093
C21	C23	1.389968
C21	C22	1.387533
C22	H42	1.081949
C22	C24	1.386078
C23	C25	1.385958
C23	H43	1.082369
C24	H44	1.081995
C24	C26	1.386808
C25	H45	1.082147
C25	C26	1.387287
C26	H46	1.081443

Total SCF energy

	Value	Units
Total Energy	-1958.42234781	Eh
Nuclear Repulsion	2650.31461952	Eh
Electronic Energy	-4608.73696733	Eh
One Electron Energy	-7954.27929383	Eh
Two Electron Energy	3345.54232650	Eh
Potential Energy	-3911.05345152	Eh
Kinetic Energy	1952.63110372	Eh
Virial Ratio	2.00296587
Dispersion correction	-0.026884707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77497	1.41050	-0.36448
y	11.47631	-10.56908	0.90723
z	-14.92799	15.10481	0.17682
μ [Debye]			2.52543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42234781	Eh
Final Single Point Energy	-1958.44923251
Nuclear Repulsion	2650.31461952	Eh
Dispersion correction	-0.026884707	Eh

Report data

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