Permethrin_cis_CONF189_gas

Title:	Permethrin_cis_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411343
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_CONF189_gas
Cl	-4.817642	0.282136	0.411398
Cl	-4.039948	-0.038957	-2.346872
O	1.223055	2.434340	0.720589
O	0.079967	2.508427	-1.199666
O	3.467836	-2.309097	1.594206
C	-2.138308	3.804899	0.588939
C	-2.455775	2.338767	0.550905
C	-1.046747	2.804449	0.900615
C	-2.662217	4.575776	1.778102
C	-2.120970	4.622997	-0.678808
C	-2.758680	1.630896	-0.699642
C	0.106483	2.566379	0.003281
C	-3.740370	0.749881	-0.847806
C	2.433273	2.136265	0.017445
C	2.564282	0.665676	-0.258884
C	2.923670	-0.192062	0.772642
C	2.317836	0.149562	-1.525738
C	3.057450	-1.553374	0.539399
C	2.457198	-1.210645	-1.751460
C	2.831794	-2.070601	-0.731105
C	3.193625	-3.646208	1.639676
C	4.246399	-4.509516	1.902035
C	1.900256	-4.132644	1.491744
C	4.002031	-5.869500	2.021112
C	1.671484	-5.495036	1.601884
C	2.717585	-6.368346	1.866392
H	-2.999001	1.968248	1.412437
H	-0.794055	2.712236	1.950339
H	-3.681327	4.919390	1.593037
H	-2.676851	3.970848	2.685444
H	-2.044118	5.453549	1.974394
H	-3.134362	4.954499	-0.910167
H	-1.505633	5.513760	-0.542139
H	-1.737840	4.091546	-1.544199
H	-2.147513	1.824409	-1.569747
H	2.494944	2.714791	-0.905289
H	3.226772	2.473122	0.684435
H	3.113943	0.191947	1.767966
H	2.013721	0.807916	-2.327733
H	2.275850	-1.613138	-2.739156
H	2.950188	-3.127796	-0.928955
H	5.246048	-4.111779	2.018086
H	1.079965	-3.453706	1.295554
H	4.824098	-6.541355	2.230075
H	0.664650	-5.874260	1.486754
H	2.530932	-7.429903	1.955280

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	1.721887
Cl2	C13	1.720236
O3	C12	1.333678
O3	C14	1.431044
O4	C12	1.204634
O5	C21	1.365696
O5	C18	1.360938
C6	C8	1.513125
C6	C10	1.508896
C6	C9	1.510907
C6	C7	1.500592
C7	H27	1.083797
C7	C11	1.468571
C7	C8	1.524637
C8	C12	1.480481
C8	H28	1.083641
C9	H31	1.091358
C9	H29	1.091286
C9	H30	1.090606
C10	H33	1.091227
C10	H34	1.085417
C10	H32	1.091047
C11	H35	1.080766
C11	C13	1.327349
C14	H37	1.089949
C14	H36	1.090841
C14	C15	1.502050
C15	C17	1.389974
C15	C16	1.388856
C16	H38	1.083668
C16	C18	1.387613
C17	C19	1.385834
C17	H39	1.081255
C18	C20	1.390189
C19	H40	1.081865
C19	C20	1.385991
C20	H41	1.082046
C21	C23	1.389715
C21	C22	1.386530
C22	H42	1.082109
C22	C24	1.386886
C23	C25	1.385850
C23	H43	1.082739
C24	C26	1.386574
C24	H44	1.082058
C25	C26	1.388151
C25	H45	1.082026
C26	H46	1.081501

Total SCF energy

	Value	Units
Total Energy	-1958.42571578	Eh
Nuclear Repulsion	2457.13022981	Eh
Electronic Energy	-4415.55594559	Eh
One Electron Energy	-7567.66654690	Eh
Two Electron Energy	3152.11060131	Eh
Potential Energy	-3911.03651886	Eh
Kinetic Energy	1952.61080308	Eh
Virial Ratio	2.00297802
Dispersion correction	-0.021491224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.80051	-20.31200	0.48852
y	10.54469	-10.25290	0.29179
z	8.75846	-8.21517	0.54329
μ [Debye]			1.99972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42571578	Eh
Final Single Point Energy	-1958.44720701
Nuclear Repulsion	2457.13022981	Eh
Dispersion correction	-0.021491224	Eh

Report data

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