Cypermethrin_zeta_CONF149_gas

Title:	Cypermethrin_zeta_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457910
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_zeta_CONF149_gas
Cl	-2.086839	0.065110	-0.153052
Cl	-4.406711	1.455001	0.859846
O	1.968297	2.023462	-0.501640
O	2.220240	2.442828	1.678471
O	-0.299554	-2.442626	-0.569497
N	3.938702	0.792795	-2.852881
C	-0.145059	4.224144	-0.546910
C	-0.797810	2.893109	-0.355514
C	0.323161	3.330441	0.582151
C	0.683952	4.447727	-1.789843
C	-0.864611	5.477181	-0.102536
C	-2.164126	2.732595	0.166060
C	1.590633	2.577887	0.667753
C	-2.795260	1.569359	0.272109
C	3.010598	1.060369	-0.425211
C	2.483824	-0.249040	0.109971
C	3.519394	0.918655	-1.791202
C	1.374674	-0.822848	-0.493543
C	3.068637	-0.845754	1.215021
C	0.834227	-1.987977	0.025681
C	2.533728	-2.024509	1.711789
C	1.415632	-2.599841	1.131288
C	-0.612492	-3.774094	-0.520599
C	0.277192	-4.738346	-0.975755
C	-1.868351	-4.128895	-0.055490
C	-0.102983	-6.070601	-0.958483
C	-2.239700	-5.465538	-0.053010
C	-1.359393	-6.439677	-0.498643
H	-0.500828	2.137067	-1.073283
H	0.010025	3.651489	1.568656
H	1.098581	3.534092	-2.205399
H	1.509568	5.132364	-1.589849
H	0.059839	4.903149	-2.560290
H	-0.151400	6.291432	0.030662
H	-1.390610	5.357119	0.844352
H	-1.590990	5.792130	-0.853594
H	-2.709083	3.612884	0.482727
H	3.829985	1.419808	0.205236
H	0.911216	-0.369029	-1.360899
H	3.920615	-0.386132	1.698064
H	2.978842	-2.492875	2.579145
H	0.995171	-3.506281	1.546368
H	1.252872	-4.450450	-1.346371
H	-2.547134	-3.360364	0.290792
H	0.586594	-6.824106	-1.315102
H	-3.221811	-5.744188	0.305080
H	-1.651190	-7.481050	-0.492638

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	1.716213
Cl2	C14	1.719095
O3	C13	1.348146
O3	C15	1.421190
O4	C13	1.198414
O5	C23	1.368623
O5	C20	1.358824
N6	C17	1.148400
C7	C11	1.511729
C7	C8	1.494781
C7	C10	1.510672
C7	C9	1.514171
C8	H29	1.083970
C8	C12	1.471266
C8	C9	1.525467
C9	C13	1.476533
C9	H30	1.083660
C10	H32	1.091040
C10	H31	1.085971
C10	H33	1.091107
C11	H35	1.089810
C11	H34	1.090604
C11	H36	1.091287
C12	C14	1.327665
C12	H37	1.082666
C15	C16	1.509458
C15	H38	1.094557
C15	C17	1.464543
C16	C18	1.386975
C16	C19	1.385355
C18	H39	1.083075
C18	C20	1.385353
C19	H40	1.081873
C19	C21	1.386495
C20	C22	1.390962
C21	C22	1.384965
C21	H41	1.081573
C22	H42	1.081995
C23	C24	1.388700
C23	C25	1.385421
C24	H43	1.082678
C24	C26	1.385545
C25	H44	1.082265
C25	C27	1.387271
C26	C28	1.387889
C26	H45	1.081880
C27	H46	1.081858
C27	C28	1.386534
C28	H47	1.081499

Total SCF energy

	Value	Units
Total Energy	-2050.65730956	Eh
Nuclear Repulsion	2863.74451850	Eh
Electronic Energy	-4914.40182806	Eh
One Electron Energy	-8502.93686591	Eh
Two Electron Energy	3588.53503784	Eh
Potential Energy	-4095.20537740	Eh
Kinetic Energy	2044.54806784	Eh
Virial Ratio	2.00298806
Dispersion correction	-0.026545485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.38895	-13.02424	-0.63529
y	5.29208	-5.25931	0.03277
z	-2.51567	3.27299	0.75732
μ [Debye]			2.51393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65730956	Eh
Final Single Point Energy	-2050.68385505
Nuclear Repulsion	2863.7445185	Eh
Dispersion correction	-0.026545485	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License