Permethrin_cis_CONF135_gas

Title:	Permethrin_cis_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460988
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF135_gas
Cl	-1.446785	2.138485	3.098754
Cl	-2.610876	-0.358065	2.245788
O	0.972053	2.489131	-1.059632
O	-0.785636	1.329526	-1.806369
O	1.180544	-3.353055	0.034229
C	-2.549024	3.746148	-1.066456
C	-2.189800	3.175861	0.270862
C	-1.099686	3.471230	-0.768306
C	-2.924408	5.211429	-1.073401
C	-3.332180	2.947322	-2.079977
C	-2.494697	1.786263	0.648833
C	-0.336073	2.315938	-1.291449
C	-2.224663	1.262033	1.837231
C	1.799606	1.345151	-1.244239
C	1.530964	0.285246	-0.208990
C	1.496686	-1.048623	-0.584618
C	1.320936	0.631452	1.122635
C	1.272275	-2.033674	0.369798
C	1.072204	-0.356262	2.060565
C	1.056502	-1.693229	1.694882
C	2.083111	-3.898573	-0.829219
C	1.613324	-4.858584	-1.714854
C	3.432149	-3.563621	-0.806564
C	2.497671	-5.484686	-2.579058
C	4.303452	-4.192661	-1.682116
C	3.844387	-5.152701	-2.572165
H	-2.188378	3.874685	1.100070
H	-0.484248	4.334163	-0.540701
H	-3.986168	5.335847	-0.855333
H	-2.365689	5.783826	-0.331667
H	-2.729131	5.655918	-2.050547
H	-4.398683	3.044237	-1.871851
H	-3.155061	3.342073	-3.080813
H	-3.081820	1.892585	-2.107129
H	-2.962396	1.132035	-0.073816
H	1.686548	0.937304	-2.251151
H	2.817250	1.726841	-1.149900
H	1.621803	-1.321324	-1.625717
H	1.330915	1.669430	1.428581
H	0.890383	-0.083943	3.091466
H	0.863940	-2.468983	2.423831
H	0.560847	-5.109715	-1.718071
H	3.802410	-2.823181	-0.109335
H	2.127036	-6.233795	-3.266290
H	5.353218	-3.930748	-1.661359
H	4.530607	-5.639962	-3.251435

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	1.721831
Cl2	C13	1.714875
O3	C14	1.423943
O3	C12	1.339749
O4	C12	1.200108
O5	C18	1.364473
O5	C21	1.362997
C6	C10	1.509530
C6	C9	1.512617
C6	C7	1.497561
C6	C8	1.505010
C7	H27	1.084409
C7	C8	1.534751
C7	C11	1.472008
C8	H28	1.084076
C8	C12	1.480366
C9	H29	1.091040
C9	H31	1.091109
C9	H30	1.090860
C10	H33	1.090354
C10	H32	1.090934
C10	H34	1.084383
C11	C13	1.326659
C11	H35	1.081193
C14	C15	1.505758
C14	H36	1.092242
C14	H37	1.090957
C15	C17	1.391832
C15	C16	1.386174
C16	C18	1.389819
C16	H38	1.083470
C17	H39	1.082174
C17	C19	1.384615
C18	C20	1.385030
C19	C20	1.386164
C19	H40	1.081653
C20	H41	1.081777
C21	C23	1.390183
C21	C22	1.388045
C22	C24	1.385973
C22	H42	1.082028
C23	C25	1.386164
C23	H43	1.082346
C24	C26	1.387049
C24	H44	1.082045
C25	H45	1.082145
C25	C26	1.387301
C26	H46	1.081540

Total SCF energy

	Value	Units
Total Energy	-1958.42169249	Eh
Nuclear Repulsion	2604.12941325	Eh
Electronic Energy	-4562.55110573	Eh
One Electron Energy	-7861.93434397	Eh
Two Electron Energy	3299.38323824	Eh
Potential Energy	-3911.04943149	Eh
Kinetic Energy	1952.62773900	Eh
Virial Ratio	2.00296726
Dispersion correction	-0.026108990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66752	-5.37092	0.29661
y	7.69879	-6.75980	0.93899
z	-24.01210	23.58524	-0.42686
μ [Debye]			2.72801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42169249	Eh
Final Single Point Energy	-1958.44780148
Nuclear Repulsion	2604.12941325	Eh
Dispersion correction	-0.026108990	Eh

Report data

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