Cypermethrin_zeta_CONF104_gas

Title:	Cypermethrin_zeta_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421290
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_CONF104_gas
Cl	-3.061838	0.078095	-0.021640
Cl	-4.442299	1.485369	2.086696
O	1.530711	1.421606	-0.636167
O	2.551235	2.493896	1.040031
O	0.912319	-3.721614	0.505491
N	2.679520	0.053271	-3.413320
C	-0.486997	3.754206	-0.471828
C	-1.038547	2.469659	0.075924
C	0.284390	3.002492	0.593599
C	-0.026241	3.769812	-1.909965
C	-1.076530	5.076366	-0.038874
C	-2.196428	2.422851	0.976718
C	1.569726	2.301477	0.378916
C	-3.105755	1.455777	1.006779
C	2.707379	0.653855	-0.870467
C	2.732738	-0.578637	-0.001839
C	2.680469	0.318567	-2.296028
C	1.784116	-1.578000	-0.203487
C	3.668785	-0.681748	1.012395
C	1.789033	-2.693986	0.619367
C	3.664229	-1.806894	1.827003
C	2.734742	-2.809467	1.636895
C	-0.043246	-3.693637	-0.478817
C	0.249643	-4.209386	-1.731916
C	-1.302268	-3.191250	-0.190540
C	-0.737994	-4.228917	-2.704934
C	-2.284204	-3.222187	-1.169980
C	-2.005170	-3.736948	-2.427358
H	-0.954012	1.624547	-0.595663
H	0.265753	3.469723	1.571815
H	0.800565	4.469559	-2.044736
H	-0.844976	4.102711	-2.549513
H	0.293193	2.796808	-2.273537
H	-0.358867	5.880322	-0.208005
H	-1.343921	5.103554	1.016835
H	-1.974330	5.304091	-0.615565
H	-2.332634	3.232930	1.682360
H	3.601806	1.255782	-0.684096
H	1.056698	-1.484506	-1.000817
H	4.386190	0.110607	1.177288
H	4.392136	-1.899462	2.621598
H	2.728308	-3.688068	2.268380
H	1.238840	-4.597034	-1.938059
H	-1.512633	-2.791234	0.792745
H	-0.514662	-4.631605	-3.683735
H	-3.274135	-2.847405	-0.945138
H	-2.774192	-3.758765	-3.187605

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	1.719762
Cl2	C14	1.718559
O3	C13	1.343908
O3	C15	1.424390
O4	C13	1.198940
O5	C20	1.355586
O5	C23	1.372133
N6	C17	1.148357
C7	C10	1.510224
C7	C11	1.510995
C7	C8	1.501433
C7	C9	1.515007
C8	C12	1.467757
C8	H29	1.082769
C8	C9	1.517254
C9	C13	1.479730
C9	H30	1.084232
C10	H32	1.090949
C10	H31	1.091521
C10	H33	1.086720
C11	H34	1.090867
C11	H35	1.089385
C11	H36	1.091089
C12	H37	1.082918
C12	C14	1.327784
C15	C17	1.464707
C15	H38	1.094098
C15	C16	1.508043
C16	C18	1.392577
C16	C19	1.384011
C18	C20	1.386556
C18	H39	1.083334
C19	C21	1.389086
C19	H40	1.081520
C20	C22	1.393939
C21	H41	1.081572
C21	C22	1.380304
C22	H42	1.082014
C23	C24	1.386376
C23	C25	1.385869
C24	H43	1.082255
C24	C26	1.386569
C25	H44	1.082181
C25	C27	1.387248
C26	C28	1.387378
C26	H45	1.081705
C27	H46	1.082118
C27	C28	1.387025
C28	H47	1.081594

Total SCF energy

	Value	Units
Total Energy	-2050.65944308	Eh
Nuclear Repulsion	2863.07970396	Eh
Electronic Energy	-4913.73914704	Eh
One Electron Energy	-8501.49318382	Eh
Two Electron Energy	3587.75403678	Eh
Potential Energy	-4095.18944751	Eh
Kinetic Energy	2044.53000443	Eh
Virial Ratio	2.00299797
Dispersion correction	-0.025939479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.98789	-14.41103	-0.42314
y	9.40342	-8.78957	0.61385
z	-9.19162	9.67359	0.48197
μ [Debye]			2.25655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65944308	Eh
Final Single Point Energy	-2050.68538256
Nuclear Repulsion	2863.07970396	Eh
Dispersion correction	-0.025939479	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License