Cypermethrin_CONF135_gas

Title:	Cypermethrin_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456611
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_CONF135_gas
Cl	-4.338436	-3.960344	0.153575
Cl	-3.097389	-6.563606	0.210114
O	1.411017	-1.088026	-0.466704
O	-0.648699	-0.253426	-0.202506
O	1.350992	4.659691	0.638514
N	3.824589	-0.547935	-2.662910
C	-0.739063	-2.363077	2.124598
C	-1.485950	-2.890983	0.934561
C	-0.073681	-2.371385	0.762065
C	-1.213637	-1.070039	2.742128
C	-0.177922	-3.329068	3.141264
C	-1.738908	-4.326286	0.746156
C	0.148327	-1.126551	-0.000969
C	-2.904717	-4.867872	0.414566
C	1.798342	0.099462	-1.145252
C	2.190034	1.191571	-0.178777
C	2.934140	-0.279054	-1.989349
C	1.564352	2.426133	-0.251732
C	3.168726	0.948254	0.776962
C	1.937685	3.435333	0.629248
C	3.516912	1.955379	1.660900
C	2.912807	3.200045	1.588707
C	0.836392	5.178102	-0.518995
C	1.624411	5.328504	-1.652886
C	-0.481827	5.603946	-0.510953
C	1.077989	5.912968	-2.784215
C	-1.013824	6.195651	-1.647175
C	-0.239461	6.349486	-2.786748
H	-2.256617	-2.228783	0.556205
H	0.706530	-3.113962	0.635886
H	-0.380234	-0.526414	3.190823
H	-1.930816	-1.289705	3.534644
H	-1.699050	-0.408531	2.029513
H	0.243495	-4.229109	2.694937
H	-0.956218	-3.640007	3.839995
H	0.615734	-2.850608	3.717056
H	-0.912639	-5.013056	0.882629
H	0.994298	0.450671	-1.799785
H	0.783293	2.595956	-0.982286
H	3.661246	-0.014313	0.827613
H	4.279668	1.777062	2.406893
H	3.189486	3.992638	2.271247
H	2.656082	5.000062	-1.649012
H	-1.079005	5.477614	0.382383
H	1.691250	6.034887	-3.667172
H	-2.041927	6.532296	-1.639927
H	-0.658006	6.809381	-3.671615

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	1.716763
Cl2	C14	1.718848
O3	C15	1.421470
O3	C13	1.346395
O4	C13	1.199256
O5	C23	1.368718
O5	C20	1.357699
N6	C17	1.148425
C7	C9	1.516344
C7	C11	1.510506
C7	C8	1.500904
C7	C10	1.509474
C8	C9	1.514675
C8	H29	1.084246
C8	C12	1.469551
C9	C13	1.476862
C9	H30	1.084468
C10	H32	1.091183
C10	H33	1.086756
C10	H31	1.091520
C11	H34	1.089437
C11	H35	1.091170
C11	H36	1.091032
C12	C14	1.327546
C12	H37	1.083050
C15	C16	1.510033
C15	C17	1.464859
C15	H38	1.094645
C16	C19	1.389417
C16	C18	1.385981
C18	C20	1.390679
C18	H39	1.082868
C19	C21	1.384515
C19	H40	1.082440
C20	C22	1.388087
C21	C22	1.385405
C21	H41	1.081711
C22	H42	1.081950
C23	C24	1.388994
C23	C25	1.385319
C24	H43	1.082698
C24	C26	1.385670
C25	C27	1.387132
C25	H44	1.081957
C26	H45	1.081927
C26	C28	1.387886
C27	H46	1.081840
C27	C28	1.386337
C28	H47	1.081514

Total SCF energy

	Value	Units
Total Energy	-2050.66144938	Eh
Nuclear Repulsion	2684.47138464	Eh
Electronic Energy	-4735.13283402	Eh
One Electron Energy	-8144.19520867	Eh
Two Electron Energy	3409.06237465	Eh
Potential Energy	-4095.19160925	Eh
Kinetic Energy	2044.53015987	Eh
Virial Ratio	2.00299887
Dispersion correction	-0.023142764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.71064	-16.94618	-0.23554
y	28.92583	-28.37575	0.55008
z	11.72787	-10.55545	1.17242
μ [Debye]			3.34577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66144938	Eh
Final Single Point Energy	-2050.68459215
Nuclear Repulsion	2684.47138464	Eh
Dispersion correction	-0.023142764	Eh

Report data

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