Cypermethrin_CONF246_gas

Title:	Cypermethrin_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456668
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_CONF246_gas
Cl	-1.010948	-4.093444	-1.614313
Cl	-2.680889	-6.111513	-0.397270
O	1.436716	-1.084792	0.062553
O	-0.419401	0.007981	-0.542968
O	1.410227	4.659455	0.208573
N	4.516694	-1.255547	-1.122823
C	-1.636406	-1.557983	1.885838
C	-2.026816	-2.214988	0.604966
C	-0.568732	-1.921637	0.865262
C	-2.025192	-0.118096	2.115214
C	-1.620783	-2.381830	3.151383
C	-2.493511	-3.618536	0.560472
C	0.106757	-0.891726	0.053996
C	-2.112397	-4.492468	-0.361591
C	2.220781	-0.113697	-0.622385
C	2.394895	1.133587	0.209069
C	3.503571	-0.766041	-0.893239
C	1.812506	2.317907	-0.214201
C	3.094781	1.077728	1.408288
C	1.923949	3.456711	0.575147
C	3.209403	2.221662	2.179486
C	2.622061	3.409426	1.773572
C	0.240086	4.738376	-0.493486
C	0.161721	5.719328	-1.471118
C	-0.853368	3.926198	-0.218826
C	-1.020030	5.891885	-2.174167
C	-2.024958	4.103358	-0.938433
C	-2.116996	5.083990	-1.914920
H	-2.485260	-1.559438	-0.131652
H	0.057269	-2.764838	1.133303
H	-1.297549	0.383865	2.755253
H	-2.991186	-0.078548	2.621313
H	-2.111619	0.450619	1.192819
H	-2.611681	-2.401588	3.609446
H	-0.931291	-1.950940	3.878367
H	-1.313475	-3.413488	2.977997
H	-3.205270	-3.954071	1.305574
H	1.764134	0.139684	-1.584461
H	1.262067	2.346402	-1.145893
H	3.554642	0.153435	1.734097
H	3.757649	2.190463	3.111301
H	2.705401	4.304238	2.376035
H	1.022840	6.343644	-1.669757
H	-0.796630	3.157270	0.540846
H	-1.078760	6.660228	-2.933601
H	-2.873544	3.466201	-0.728115
H	-3.035981	5.216688	-2.469244

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	1.715145
Cl2	C14	1.716322
O3	C13	1.343927
O3	C15	1.423701
O4	C13	1.201117
O5	C20	1.358264
O5	C23	1.366874
N6	C17	1.148365
C7	C10	1.508987
C7	C8	1.491546
C7	C11	1.510156
C7	C9	1.521101
C8	H29	1.087439
C8	C12	1.479774
C8	C9	1.509907
C9	C13	1.474841
C9	H30	1.083841
C10	H31	1.091366
C10	H33	1.087069
C10	H32	1.091258
C11	H35	1.090675
C11	H36	1.090330
C11	H34	1.091829
C12	C14	1.326350
C12	H37	1.083680
C15	C16	1.509089
C15	C17	1.464399
C15	H38	1.094677
C16	C18	1.385983
C16	C19	1.389636
C18	H39	1.082518
C18	C20	1.390095
C19	H40	1.082562
C19	C21	1.384366
C20	C22	1.387739
C21	H41	1.081585
C21	C22	1.385828
C22	H42	1.081941
C23	C24	1.387145
C23	C25	1.389501
C24	H43	1.082014
C24	C26	1.385853
C25	H44	1.082391
C25	C27	1.386306
C26	H45	1.081915
C26	C28	1.386808
C27	H46	1.081804
C27	C28	1.386952
C28	H47	1.081396

Total SCF energy

	Value	Units
Total Energy	-2050.65972028	Eh
Nuclear Repulsion	2786.35158107	Eh
Electronic Energy	-4837.01130136	Eh
One Electron Energy	-8348.00187773	Eh
Two Electron Energy	3510.99057637	Eh
Potential Energy	-4095.20159576	Eh
Kinetic Energy	2044.54187548	Eh
Virial Ratio	2.00299228
Dispersion correction	-0.025319376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.71932	3.22261	-1.49672
y	31.38385	-30.78740	0.59644
z	18.29918	-17.11618	1.18300
μ [Debye]			5.08067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65972028	Eh
Final Single Point Energy	-2050.68503966
Nuclear Repulsion	2786.35158107	Eh
Dispersion correction	-0.025319376	Eh

Report data

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