Cypermethrin_zeta_CONF269_gas

Title:	Cypermethrin_zeta_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421227
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF269_gas
Cl	-1.442570	0.333423	1.623073
Cl	-4.184012	1.225775	1.867530
O	1.569391	1.518367	-0.696256
O	2.091866	2.653566	1.159081
O	-0.087145	-3.326525	0.501097
N	3.416947	-0.259715	-2.792671
C	-0.613227	3.682548	-1.110040
C	-1.151752	2.401333	-0.572279
C	0.003426	3.077723	0.138874
C	0.117986	3.670053	-2.430857
C	-1.393205	4.954726	-0.874923
C	-2.455043	2.290368	0.117211
C	1.322552	2.428645	0.266869
C	-2.668821	1.403713	1.081068
C	2.658020	0.632377	-0.457887
C	2.218011	-0.482868	0.458796
C	3.071545	0.137850	-1.772075
C	1.298658	-1.419302	0.001849
C	2.658846	-0.509249	1.773276
C	0.834006	-2.398629	0.867607
C	2.175928	-1.484712	2.633304
C	1.269714	-2.430275	2.187510
C	-0.092810	-3.831469	-0.769895
C	1.076334	-4.209981	-1.418070
C	-1.326418	-4.011066	-1.376942
C	0.999387	-4.761651	-2.687195
C	-1.388763	-4.575076	-2.642264
C	-0.228765	-4.946829	-3.305167
H	-0.870725	1.513769	-1.131646
H	-0.246815	3.600756	1.054583
H	0.874515	4.455726	-2.461472
H	-0.586763	3.861150	-3.241639
H	0.608656	2.723230	-2.641377
H	-2.169181	5.076454	-1.633298
H	-0.735177	5.822493	-0.934309
H	-1.876007	4.977288	0.102451
H	-3.277779	2.928709	-0.181129
H	3.505355	1.167412	-0.018917
H	0.948472	-1.387803	-1.023242
H	3.356671	0.236293	2.129160
H	2.512036	-1.510235	3.661000
H	0.892935	-3.196195	2.852487
H	2.038936	-4.078471	-0.940775
H	-2.226492	-3.713909	-0.854853
H	1.910658	-5.052108	-3.192834
H	-2.352429	-4.715971	-3.113686
H	-0.280514	-5.379722	-4.294898

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	1.715512
Cl2	C14	1.716388
O3	C15	1.423696
O3	C13	1.348015
O4	C13	1.199365
O5	C23	1.367633
O5	C20	1.357881
N6	C17	1.148467
C7	C10	1.509764
C7	C8	1.490204
C7	C11	1.510656
C7	C9	1.518506
C8	H29	1.086111
C8	C9	1.515809
C8	C12	1.478606
C9	H30	1.083839
C9	C13	1.475730
C10	H31	1.091126
C10	H33	1.086991
C10	H32	1.091126
C11	H35	1.090664
C11	H34	1.091828
C11	H36	1.090352
C12	H37	1.083227
C12	C14	1.326981
C15	C16	1.509201
C15	H38	1.094045
C15	C17	1.463779
C16	C19	1.386683
C16	C18	1.389575
C18	C20	1.387271
C18	H39	1.083713
C19	H40	1.081409
C19	C21	1.387222
C20	C22	1.390319
C21	C22	1.383490
C21	H41	1.081563
C22	H42	1.082031
C23	C25	1.386560
C23	C24	1.389352
C24	H43	1.082455
C24	C26	1.385979
C25	H44	1.082133
C25	C27	1.386735
C26	H45	1.081874
C26	C28	1.387277
C27	H46	1.082008
C27	C28	1.386808
C28	H47	1.081500

Total SCF energy

	Value	Units
Total Energy	-2050.65626600	Eh
Nuclear Repulsion	2908.49145366	Eh
Electronic Energy	-4959.14771966	Eh
One Electron Energy	-8592.57948579	Eh
Two Electron Energy	3633.43176613	Eh
Potential Energy	-4095.19887723	Eh
Kinetic Energy	2044.54261122	Eh
Virial Ratio	2.00299023
Dispersion correction	-0.027514767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.22097	-9.96391	-0.74295
y	6.69672	-6.19703	0.49968
z	-18.30227	18.34917	0.04690
μ [Debye]			2.27892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.656266	Eh
Final Single Point Energy	-2050.68378077
Nuclear Repulsion	2908.49145366	Eh
Dispersion correction	-0.027514767	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License