Cypermethrin_zeta_CONF350_gas

Title:	Cypermethrin_zeta_CONF350_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457988
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_CONF350_gas
Cl	-0.081281	4.518086	-2.698024
Cl	-2.206532	6.473284	-2.664186
O	0.374936	0.753283	-0.841806
O	1.502922	2.137371	0.510703
O	-0.288027	-4.283329	0.777702
N	1.505824	-1.119715	-3.328429
C	-1.385111	3.124215	1.231917
C	-0.734147	4.077193	0.287745
C	-0.771935	2.608290	-0.061822
C	-0.727359	2.851766	2.562360
C	-2.893529	3.072102	1.286617
C	-1.520276	5.048168	-0.505027
C	0.492265	1.848355	-0.071278
C	-1.298677	5.310025	-1.786159
C	1.507204	-0.107479	-0.920081
C	1.447392	-1.173875	0.145620
C	1.491493	-0.671014	-2.271496
C	0.634551	-2.287027	-0.019484
C	2.184487	-1.013096	1.311593
C	0.558820	-3.240909	0.984348
C	2.099251	-1.972589	2.308411
C	1.290889	-3.086673	2.156503
C	0.010883	-5.516394	1.287594
C	1.255186	-6.102999	1.092893
C	-0.993360	-6.194631	1.960721
C	1.487258	-7.377458	1.585263
C	-0.750465	-7.473328	2.439614
C	0.489485	-8.067168	2.259846
H	0.246978	4.433351	0.592643
H	-1.485255	2.304934	-0.819162
H	-0.958409	1.843864	2.910741
H	-1.107817	3.553126	3.306752
H	0.353724	2.956642	2.530895
H	-3.355654	3.243310	0.314048
H	-3.279936	3.825385	1.976018
H	-3.228187	2.097280	1.643251
H	-2.303486	5.608828	-0.008082
H	2.431089	0.468290	-0.811628
H	0.062450	-2.433301	-0.927952
H	2.812017	-0.142377	1.443903
H	2.668485	-1.851414	3.220125
H	1.231347	-3.827225	2.943404
H	2.032211	-5.574042	0.555755
H	-1.957612	-5.723207	2.097664
H	2.454923	-7.836322	1.431681
H	-1.535882	-8.003865	2.961338
H	0.676815	-9.063001	2.637691

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	1.714852
Cl2	C14	1.717062
O3	C13	1.344121
O3	C15	1.424454
O4	C13	1.201524
O5	C23	1.367401
O5	C20	1.358857
N6	C17	1.148323
C7	C10	1.508955
C7	C8	1.491101
C7	C11	1.510309
C7	C9	1.521816
C8	H29	1.087390
C8	C12	1.479621
C8	C9	1.510398
C9	H30	1.083704
C9	C13	1.475057
C10	H32	1.091226
C10	H31	1.091155
C10	H33	1.086614
C11	H35	1.091796
C11	H34	1.090304
C11	H36	1.090624
C12	C14	1.326263
C12	H37	1.083841
C15	H38	1.094000
C15	C17	1.464289
C15	C16	1.508806
C16	C19	1.388759
C16	C18	1.388192
C18	C20	1.386833
C18	H39	1.083517
C19	H40	1.081412
C19	C21	1.386196
C20	C22	1.390561
C21	H41	1.081634
C21	C22	1.384813
C22	H42	1.082209
C23	C25	1.386221
C23	C24	1.389354
C24	C26	1.385832
C24	H43	1.082627
C25	C27	1.386868
C25	H44	1.082024
C26	C28	1.387917
C26	H45	1.081905
C27	H46	1.081917
C27	C28	1.386520
C28	H47	1.081454

Total SCF energy

	Value	Units
Total Energy	-2050.66036853	Eh
Nuclear Repulsion	2687.16430617	Eh
Electronic Energy	-4737.82467470	Eh
One Electron Energy	-8149.81021743	Eh
Two Electron Energy	3411.98554273	Eh
Potential Energy	-4095.19760498	Eh
Kinetic Energy	2044.53723645	Eh
Virial Ratio	2.00299487
Dispersion correction	-0.023745298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15750	0.69502	-0.46248
y	-28.79456	28.61473	-0.17983
z	33.23393	-31.04643	2.18751
μ [Debye]			5.70146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66036853	Eh
Final Single Point Energy	-2050.68411383
Nuclear Repulsion	2687.16430617	Eh
Dispersion correction	-0.023745298	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License