Permethrin_cis_CONF27_gas

Title:	Permethrin_cis_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418142
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_CONF27_gas
Cl	-4.105481	-1.009240	0.613763
Cl	-3.361290	-1.411894	-2.139753
O	1.417037	2.533820	0.389894
O	0.170361	2.139212	-1.430900
O	3.080535	-2.237951	0.727421
C	-2.189781	2.851639	0.513496
C	-2.072482	1.356210	0.547456
C	-0.834925	2.218694	0.749299
C	-2.819012	3.508844	1.718869
C	-2.510692	3.559625	-0.779212
C	-2.284917	0.531652	-0.650020
C	0.263584	2.282364	-0.240358
C	-3.137139	-0.482847	-0.708991
C	2.624015	2.557564	-0.357606
C	3.429903	1.299869	-0.166585
C	2.833627	0.106013	0.213059
C	4.798227	1.339178	-0.408483
C	3.603009	-1.045269	0.334770
C	5.557860	0.187925	-0.274763
C	4.969463	-1.010109	0.092229
C	1.745412	-2.478594	0.540961
C	0.973434	-2.795415	1.646566
C	1.184475	-2.443777	-0.729583
C	-0.373687	-3.084453	1.476320
C	-0.162922	-2.723535	-0.884634
C	-0.947112	-3.044004	0.215238
H	-2.410926	0.893145	1.467184
H	-0.483724	2.256784	1.773600
H	-2.585010	2.980526	2.643765
H	-2.471465	4.537694	1.826868
H	-3.905219	3.531980	1.617182
H	-2.057162	3.107383	-1.655693
H	-3.591389	3.567501	-0.929124
H	-2.175805	4.597149	-0.733679
H	-1.728246	0.755659	-1.549233
H	2.416221	2.712596	-1.418538
H	3.188294	3.419023	0.003195
H	1.774320	0.060983	0.425180
H	5.273786	2.268827	-0.697011
H	6.623309	0.221867	-0.459964
H	5.556549	-1.912643	0.197237
H	1.428346	-2.818203	2.628131
H	1.796136	-2.195244	-1.587568
H	-0.977656	-3.334977	2.338334
H	-0.604868	-2.688674	-1.871086
H	-1.998215	-3.262754	0.086318

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	1.721759
Cl2	C13	1.720596
O3	C14	1.419900
O3	C12	1.338246
O4	C12	1.202736
O5	C18	1.360016
O5	C21	1.369390
C6	C7	1.500407
C6	C8	1.513888
C6	C10	1.508417
C6	C9	1.510223
C7	C8	1.521896
C7	H27	1.083916
C7	C11	1.469345
C8	H28	1.083506
C8	C12	1.479931
C9	H29	1.090555
C9	H31	1.091202
C9	H30	1.091323
C10	H33	1.091074
C10	H34	1.091182
C10	H32	1.085556
C11	H35	1.081039
C11	C13	1.326261
C14	H37	1.091192
C14	C15	1.505902
C14	H36	1.092149
C15	C17	1.390097
C15	C16	1.387432
C16	C18	1.390040
C16	H38	1.081274
C17	C19	1.385751
C17	H39	1.083352
C18	C20	1.388258
C19	H40	1.081958
C19	C20	1.384261
C20	H41	1.081788
C21	C22	1.385167
C21	C23	1.389296
C22	H42	1.082097
C22	C24	1.388258
C23	C25	1.384841
C23	H43	1.082606
C24	H44	1.081947
C24	C26	1.385922
C25	H45	1.081489
C25	C26	1.388299
C26	H46	1.081337

Total SCF energy

	Value	Units
Total Energy	-1958.42497266	Eh
Nuclear Repulsion	2644.15046006	Eh
Electronic Energy	-4602.57543272	Eh
One Electron Energy	-7941.49404422	Eh
Two Electron Energy	3338.91861150	Eh
Potential Energy	-3911.03887831	Eh
Kinetic Energy	1952.61390565	Eh
Virial Ratio	2.00297605
Dispersion correction	-0.026474842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.42108	-13.29864	0.12244
y	20.65114	-19.62917	1.02197
z	6.75080	-6.19272	0.55808
μ [Debye]			2.97604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42497266	Eh
Final Single Point Energy	-1958.45144751
Nuclear Repulsion	2644.15046006	Eh
Dispersion correction	-0.026474842	Eh

Report data

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