Cypermethrin_CONF21_gas

Title:	Cypermethrin_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456657
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF21_gas
Cl	-2.556194	0.218808	-0.539742
Cl	-4.152535	-1.123092	-2.534195
O	1.574693	-1.595851	0.569111
O	2.625781	-2.408931	-1.228263
O	0.731391	3.403912	-0.569857
N	2.593619	-0.384341	3.469298
C	-0.474401	-3.830016	0.059363
C	-0.983682	-2.488806	-0.372229
C	0.355461	-2.990740	-0.891022
C	-0.078218	-4.008418	1.506209
C	-1.062026	-5.087837	-0.537373
C	-2.106963	-2.324364	-1.303886
C	1.633391	-2.324422	-0.562067
C	-2.835514	-1.221740	-1.433032
C	2.731756	-0.842878	0.899669
C	2.793118	0.458097	0.136455
C	2.641735	-0.594670	2.341223
C	1.694189	1.309842	0.159241
C	3.935999	0.792044	-0.569517
C	1.759798	2.520496	-0.514790
C	3.986334	2.003313	-1.245652
C	2.910491	2.869836	-1.216667
C	-0.245030	3.398162	0.388984
C	0.061856	3.473428	1.741590
C	-1.563541	3.373807	-0.037530
C	-0.967477	3.511534	2.668673
C	-2.584592	3.424597	0.900604
C	-2.291721	3.487049	2.254414
H	-0.909536	-1.716439	0.383591
H	0.368040	-3.352083	-1.912911
H	0.733489	-4.732014	1.600025
H	-0.928832	-4.394945	2.069418
H	0.235919	-3.086097	1.987095
H	-0.369065	-5.920815	-0.412345
H	-1.268063	-5.004127	-1.603939
H	-1.994246	-5.352277	-0.035799
H	-2.376440	-3.156859	-1.941621
H	3.640075	-1.424312	0.712299
H	0.797747	1.028628	0.698438
H	4.777782	0.112982	-0.600149
H	4.874110	2.274554	-1.800818
H	2.945487	3.817014	-1.738408
H	1.093082	3.500896	2.070148
H	-1.782718	3.321059	-1.095710
H	-0.728838	3.565386	3.722393
H	-3.613801	3.408273	0.567114
H	-3.090162	3.519858	2.983178

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	C14	1.717896
Cl2	C14	1.719545
O3	C13	1.346783
O3	C15	1.419518
O4	C13	1.198247
O5	C20	1.356863
O5	C23	1.368505
N6	C17	1.148524
C7	C8	1.498160
C7	C10	1.510679
C7	C11	1.511129
C7	C9	1.515350
C8	H29	1.083195
C8	C12	1.468600
C8	C9	1.521311
C9	H30	1.083967
C9	C13	1.478275
C10	H32	1.090941
C10	H33	1.086559
C10	H31	1.091449
C11	H35	1.089505
C11	H34	1.090724
C11	H36	1.091118
C12	C14	1.327872
C12	H37	1.082761
C15	H38	1.094631
C15	C17	1.465534
C15	C16	1.509568
C16	C19	1.384230
C16	C18	1.390552
C18	C20	1.387193
C18	H39	1.083246
C19	H40	1.081971
C19	C21	1.388116
C20	C22	1.392395
C21	H41	1.081632
C21	C22	1.381716
C22	H42	1.081936
C23	C24	1.389024
C23	C25	1.385994
C24	H43	1.082650
C24	C26	1.385807
C25	H44	1.081927
C25	C27	1.387523
C26	C28	1.387744
C26	H45	1.081746
C27	H46	1.082014
C27	C28	1.386534
C28	H47	1.081518

Total SCF energy

	Value	Units
Total Energy	-2050.65869494	Eh
Nuclear Repulsion	2894.43031712	Eh
Electronic Energy	-4945.08901206	Eh
One Electron Energy	-8564.25022597	Eh
Two Electron Energy	3619.16121391	Eh
Potential Energy	-4095.19118269	Eh
Kinetic Energy	2044.53248775	Eh
Virial Ratio	2.00299639
Dispersion correction	-0.026749426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.65195	-12.01577	-0.36382
y	-11.48254	10.84474	-0.63781
z	10.22599	-10.70565	-0.47966
μ [Debye]			2.22931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65869494	Eh
Final Single Point Energy	-2050.68544436
Nuclear Repulsion	2894.43031712	Eh
Dispersion correction	-0.026749426	Eh

Report data

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