Cypermethrin_theta_CONF59_gas

Title:	Cypermethrin_theta_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421568
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_theta_CONF59_gas
Cl	3.055496	-4.253813	1.799440
Cl	3.784843	-5.631901	-0.630934
O	-1.808303	-0.896109	-1.359404
O	-1.405052	-1.494804	0.757460
O	-1.325510	4.131864	-0.650126
N	-4.479691	-0.092129	-3.136114
C	1.545887	-1.044549	-0.347014
C	1.269599	-2.486216	-0.025814
C	0.308222	-1.728078	-0.901868
C	1.428165	-0.033100	0.765844
C	2.624646	-0.706207	-1.347258
C	2.078225	-3.572536	-0.605280
C	-1.029835	-1.387057	-0.376142
C	2.867325	-4.375445	0.097473
C	-3.074823	-0.395538	-0.954603
C	-2.954438	0.917985	-0.218060
C	-3.846599	-0.230386	-2.188086
C	-2.181125	1.938344	-0.759690
C	-3.595145	1.097540	0.995948
C	-2.060847	3.136188	-0.078295
C	-3.478280	2.308571	1.663699
C	-2.713183	3.331848	1.133770
C	-0.237247	4.627147	0.006127
C	0.218961	5.871550	-0.410758
C	0.426797	3.937506	1.013547
C	1.340349	6.424026	0.183669
C	1.546317	4.508675	1.602662
C	2.009318	5.749373	1.195848
H	0.915432	-2.662660	0.984288
H	0.334369	-1.928005	-1.967948
H	1.171365	0.950648	0.367325
H	2.388465	0.058683	1.275687
H	0.683800	-0.303880	1.511119
H	2.465028	0.292636	-1.755379
H	2.663490	-1.401060	-2.185541
H	3.604365	-0.717072	-0.867234
H	2.041411	-3.736732	-1.675348
H	-3.595856	-1.123746	-0.324008
H	-1.672312	1.814098	-1.707864
H	-4.177304	0.293991	1.427660
H	-3.982705	2.452832	2.609373
H	-2.618075	4.276127	1.654330
H	-0.307199	6.394768	-1.198323
H	0.082786	2.966205	1.344041
H	1.690720	7.393420	-0.145319
H	2.059722	3.968323	2.387102
H	2.882354	6.186561	1.660516

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	1.716652
Cl2	C14	1.717876
O3	C13	1.346791
O3	C15	1.420742
O4	C13	1.198937
O5	C23	1.363924
O5	C20	1.363482
N6	C17	1.148337
C7	C8	1.502634
C7	C11	1.509531
C7	C10	1.508423
C7	C9	1.518845
C8	C12	1.473006
C8	H29	1.084838
C8	C9	1.505486
C9	H30	1.084980
C9	C13	1.477525
C10	H33	1.087583
C10	H31	1.092027
C10	H32	1.091119
C11	H35	1.089517
C11	H36	1.091050
C11	H34	1.090747
C12	C14	1.327103
C12	H37	1.083218
C15	C17	1.464375
C15	C16	1.510738
C15	H38	1.095177
C16	C19	1.384399
C16	C18	1.390147
C18	H39	1.083218
C18	C20	1.383328
C19	H40	1.082116
C19	C21	1.387856
C20	C22	1.390297
C21	C22	1.383219
C21	H41	1.081460
C22	H42	1.082447
C23	C24	1.389409
C23	C25	1.389768
C24	H43	1.082063
C24	C26	1.384227
C25	C27	1.388026
C25	H44	1.082125
C26	H45	1.081997
C26	C28	1.388230
C27	H46	1.082086
C27	C28	1.385352
C28	H47	1.081315

Total SCF energy

	Value	Units
Total Energy	-2050.65969041	Eh
Nuclear Repulsion	2750.77572819	Eh
Electronic Energy	-4801.43541860	Eh
One Electron Energy	-8276.47552362	Eh
Two Electron Energy	3475.04010503	Eh
Potential Energy	-4095.19850850	Eh
Kinetic Energy	2044.53881810	Eh
Virial Ratio	2.00299377
Dispersion correction	-0.025331625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91610	4.81078	0.89468
y	35.58281	-34.88367	0.69914
z	2.08245	-1.15512	0.92733
μ [Debye]			3.72630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65969041	Eh
Final Single Point Energy	-2050.68502203
Nuclear Repulsion	2750.77572819	Eh
Dispersion correction	-0.025331625	Eh

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