Cypermethrin_zeta_CONF159_gas

Title:	Cypermethrin_zeta_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421262
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_CONF159_gas
Cl	-1.129635	3.752640	-2.301206
Cl	-3.888159	4.555954	-2.025691
O	1.022220	0.363220	-1.056938
O	1.462019	1.819536	0.585670
O	1.502864	-4.133907	1.286672
N	2.832995	-0.793166	-3.578854
C	-1.569186	1.285063	1.247210
C	-1.417002	2.604377	0.565991
C	-0.802675	1.380121	-0.063022
C	-0.842495	1.049581	2.548037
C	-2.892531	0.563719	1.156495
C	-2.563985	3.269156	-0.090857
C	0.665323	1.249351	-0.106039
C	-2.529218	3.788848	-1.310426
C	2.398417	0.041656	-1.140705
C	2.794258	-1.031012	-0.150502
C	2.621183	-0.424219	-2.512104
C	1.915226	-2.067328	0.131524
C	4.053706	-0.998912	0.428069
C	2.308128	-3.073220	1.003456
C	4.439814	-2.019474	1.283542
C	3.571750	-3.056585	1.578884
C	0.163976	-3.920178	1.463543
C	-0.725476	-4.696454	0.737252
C	-0.297464	-2.988688	2.385370
C	-2.089163	-4.543318	0.942325
C	-1.661905	-2.845112	2.580158
C	-2.562736	-3.617364	1.859472
H	-0.698236	3.280683	1.022837
H	-1.314932	0.963287	-0.922308
H	-1.489828	1.324898	3.382588
H	0.073931	1.627434	2.634662
H	-0.587038	-0.005233	2.660061
H	-2.744123	-0.513372	1.246137
H	-3.406009	0.746514	0.212024
H	-3.558730	0.877509	1.962886
H	-3.490989	3.360522	0.463154
H	3.016574	0.931652	-0.981186
H	0.936079	-2.100045	-0.330216
H	4.731656	-0.182657	0.213988
H	5.421210	-1.999759	1.737833
H	3.862600	-3.852683	2.251305
H	-0.347529	-5.416935	0.023924
H	0.405028	-2.392725	2.954787
H	-2.783514	-5.150129	0.376381
H	-2.022347	-2.129243	3.307614
H	-3.626482	-3.502715	2.018573

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	1.715164
Cl2	C14	1.716618
O3	C15	1.415747
O3	C13	1.347892
O4	C13	1.199290
O5	C23	1.367328
O5	C20	1.361513
N6	C17	1.148452
C7	C8	1.492585
C7	C10	1.508537
C7	C9	1.520948
C7	C11	1.509903
C8	H29	1.087531
C8	C9	1.507268
C8	C12	1.479510
C9	H30	1.083757
C9	C13	1.474439
C10	H33	1.091073
C10	H31	1.091474
C10	H32	1.086855
C11	H34	1.090956
C11	H35	1.090458
C11	H36	1.092040
C12	H37	1.083795
C12	C14	1.326136
C15	C16	1.512550
C15	C17	1.465401
C15	H38	1.095289
C16	C19	1.386356
C16	C18	1.387871
C18	C20	1.387968
C18	H39	1.083053
C19	H40	1.082460
C19	C21	1.386528
C20	C22	1.388573
C21	H41	1.081622
C21	C22	1.384327
C22	H42	1.081904
C23	C25	1.389376
C23	C24	1.386084
C24	C26	1.387497
C24	H43	1.082023
C25	H44	1.083006
C25	C27	1.385733
C26	H45	1.081959
C26	C28	1.386658
C27	C28	1.388257
C27	H46	1.082395
C28	H47	1.081671

Total SCF energy

	Value	Units
Total Energy	-2050.65847203	Eh
Nuclear Repulsion	2842.68257383	Eh
Electronic Energy	-4893.34104586	Eh
One Electron Energy	-8460.44990788	Eh
Two Electron Energy	3567.10886202	Eh
Potential Energy	-4095.20297192	Eh
Kinetic Energy	2044.54449989	Eh
Virial Ratio	2.00299038
Dispersion correction	-0.027307356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47244	-1.38602	-0.91358
y	-24.34112	24.15296	-0.18816
z	28.22449	-26.38168	1.84281
μ [Debye]			5.24989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65847203	Eh
Final Single Point Energy	-2050.68577939
Nuclear Repulsion	2842.68257383	Eh
Dispersion correction	-0.027307356	Eh

Report data

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