Permethrin_cis_CONF55_gas

Title:	Permethrin_cis_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418110
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_CONF55_gas
Cl	-3.203848	0.885138	3.048569
Cl	-2.686791	-1.555828	1.609652
O	1.293654	2.827094	-0.847956
O	-0.039385	1.182450	-1.560589
O	2.969616	-2.573749	-0.056043
C	-2.368429	3.077593	-0.761900
C	-2.063305	2.307445	0.489030
C	-0.938953	3.001005	-0.279052
C	-3.035910	4.420251	-0.572272
C	-2.827056	2.372138	-2.014393
C	-2.156048	0.843926	0.558722
C	0.113143	2.219244	-0.967723
C	-2.619995	0.164925	1.600327
C	2.440792	2.142157	-1.363755
C	2.911999	1.074823	-0.417724
C	2.687484	-0.265455	-0.703198
C	3.566117	1.432289	0.756737
C	3.115617	-1.243003	0.187092
C	3.994874	0.450957	1.634865
C	3.768637	-0.887776	1.358978
C	1.877328	-3.039728	-0.731956
C	0.587804	-2.613040	-0.439079
C	2.096839	-4.016365	-1.692240
C	-0.480455	-3.170957	-1.123699
C	1.017753	-4.573267	-2.361062
C	-0.273439	-4.149747	-2.085111
H	-2.315439	2.813526	1.413540
H	-0.561481	3.896515	0.200148
H	-2.813300	5.083915	-1.409440
H	-4.119452	4.305518	-0.515545
H	-2.707428	4.917411	0.341248
H	-3.905755	2.215480	-1.965987
H	-2.622953	2.991363	-2.889282
H	-2.354895	1.409777	-2.182417
H	-1.815745	0.261885	-0.286638
H	2.232508	1.731065	-2.352666
H	3.195423	2.921024	-1.470978
H	2.171114	-0.540355	-1.613954
H	3.743223	2.476604	0.982095
H	4.507090	0.727014	2.546967
H	4.098125	-1.660474	2.040871
H	0.412505	-1.858761	0.317571
H	3.108254	-4.338456	-1.902903
H	-1.483992	-2.839447	-0.892551
H	1.191444	-5.338377	-3.106301
H	-1.113627	-4.582061	-2.611314

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	1.719592
Cl2	C13	1.722074
O3	C12	1.333204
O3	C14	1.432171
O4	C12	1.204034
O5	C18	1.360631
O5	C21	1.366414
C6	C9	1.511364
C6	C10	1.508888
C6	C7	1.500351
C6	C8	1.510765
C7	C8	1.528117
C7	H27	1.083701
C7	C11	1.468110
C8	C12	1.480650
C8	H28	1.083539
C9	H30	1.091075
C9	H29	1.091263
C9	H31	1.090682
C10	H32	1.091090
C10	H33	1.091113
C10	H34	1.085038
C11	C13	1.327113
C11	H35	1.081301
C14	C15	1.502069
C14	H37	1.089770
C14	H36	1.091020
C15	C17	1.391047
C15	C16	1.388614
C16	H38	1.082444
C16	C18	1.389789
C17	C19	1.384902
C17	H39	1.082934
C18	C20	1.387782
C19	H40	1.081898
C19	C20	1.385461
C20	H41	1.081944
C21	C22	1.389501
C21	C23	1.387137
C22	H42	1.082675
C22	C24	1.386057
C23	H43	1.082165
C23	C25	1.386322
C24	H44	1.081857
C24	C26	1.387515
C25	H45	1.082101
C25	C26	1.386613
C26	H46	1.081527

Total SCF energy

	Value	Units
Total Energy	-1958.42598468	Eh
Nuclear Repulsion	2607.36828130	Eh
Electronic Energy	-4565.79426598	Eh
One Electron Energy	-7868.19080516	Eh
Two Electron Energy	3302.39653918	Eh
Potential Energy	-3911.04273679	Eh
Kinetic Energy	1952.61675211	Eh
Virial Ratio	2.00297510
Dispersion correction	-0.024636228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.10527	-7.07414	0.03113
y	14.26351	-13.05646	1.20705
z	-20.82083	20.41956	-0.40128
μ [Debye]			3.23414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42598468	Eh
Final Single Point Energy	-1958.45062091
Nuclear Repulsion	2607.3682813	Eh
Dispersion correction	-0.024636228	Eh

Report data

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