Cypermethrin_zeta_CONF98_gas

Title:	Cypermethrin_zeta_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421142
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_CONF98_gas
Cl	-2.075526	-0.050365	0.652127
Cl	-4.593484	0.729498	-0.514784
O	1.648800	1.472702	0.028947
O	1.373652	2.146487	2.151016
O	0.602614	-3.327715	-0.882566
N	4.793866	2.331525	-0.651733
C	-0.395887	3.794743	-0.477340
C	-0.895386	2.421668	-0.792187
C	-0.294436	2.691278	0.563345
C	0.837290	4.302763	-1.183789
C	-1.396752	4.880548	-0.160988
C	-2.338652	2.116513	-0.906890
C	0.978085	2.099936	1.022176
C	-2.919960	1.072116	-0.331896
C	2.879151	0.853008	0.342105
C	2.899643	-0.564409	-0.193316
C	3.952071	1.678527	-0.222968
C	1.709958	-1.272227	-0.296647
C	4.106292	-1.175744	-0.508871
C	1.737404	-2.599053	-0.708357
C	4.116324	-2.495950	-0.929141
C	2.938614	-3.216755	-1.024586
C	-0.422346	-3.274384	0.017082
C	-1.698115	-3.493487	-0.484618
C	-0.226516	-3.077534	1.378524
C	-2.778822	-3.523630	0.380755
C	-1.320886	-3.100604	2.231344
C	-2.598461	-3.324277	1.741433
H	-0.269531	1.850502	-1.472447
H	-0.989626	2.796894	1.388303
H	1.520575	3.510479	-1.481624
H	1.388188	5.000131	-0.550794
H	0.549211	4.839082	-2.089426
H	-1.737916	5.368360	-1.076258
H	-0.944208	5.645656	0.470936
H	-2.275425	4.499621	0.360401
H	-2.956594	2.758029	-1.524224
H	3.019762	0.832669	1.428710
H	0.761176	-0.801473	-0.075343
H	5.037543	-0.628257	-0.441503
H	5.055230	-2.970119	-1.180920
H	2.940227	-4.248512	-1.349572
H	-1.833448	-3.643168	-1.547652
H	0.766064	-2.918349	1.779340
H	-3.770799	-3.693848	-0.016002
H	-1.165379	-2.948362	3.291295
H	-3.445617	-3.339327	2.413190

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	1.715032
Cl2	C14	1.717998
O3	C15	1.412746
O3	C13	1.352695
O4	C13	1.197046
O5	C20	1.359796
O5	C23	1.364827
N6	C17	1.148418
C7	C9	1.520182
C7	C11	1.510226
C7	C8	1.494645
C7	C10	1.509265
C8	H29	1.086590
C8	C12	1.479626
C8	C9	1.507082
C9	H30	1.083974
C9	C13	1.476320
C10	H32	1.091097
C10	H33	1.091241
C10	H31	1.087795
C11	H36	1.090421
C11	H35	1.090649
C11	H34	1.091821
C12	C14	1.326387
C12	H37	1.083742
C15	C16	1.515311
C15	C17	1.466951
C15	H38	1.095854
C16	C18	1.388177
C16	C19	1.388995
C18	C20	1.389506
C18	H39	1.082022
C19	H40	1.082363
C19	C21	1.385522
C20	C22	1.387250
C21	H41	1.081561
C21	C22	1.384077
C22	H42	1.081731
C23	C25	1.389469
C23	C24	1.388271
C24	C26	1.384813
C24	H43	1.082017
C25	H44	1.082224
C25	C27	1.387617
C26	C28	1.386981
C26	H45	1.081854
C27	H46	1.082061
C27	C28	1.386449
C28	H47	1.081276

Total SCF energy

	Value	Units
Total Energy	-2050.65609299	Eh
Nuclear Repulsion	2935.55445461	Eh
Electronic Energy	-4986.21054761	Eh
One Electron Energy	-8646.36373997	Eh
Two Electron Energy	3660.15319236	Eh
Potential Energy	-4095.19619811	Eh
Kinetic Energy	2044.54010511	Eh
Virial Ratio	2.00299138
Dispersion correction	-0.028574116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.69207	-11.73460	-1.04253
y	9.88292	-10.12862	-0.24570
z	-2.04051	1.77828	-0.26223
μ [Debye]			2.80290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65609299	Eh
Final Single Point Energy	-2050.68466711
Nuclear Repulsion	2935.55445461	Eh
Dispersion correction	-0.028574116	Eh

Report data

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