Cypermethrin_zeta_CONF43_gas

Title:	Cypermethrin_zeta_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421177
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_CONF43_gas
Cl	-3.187709	1.453780	-1.808518
Cl	-4.978540	0.805218	0.365285
O	1.796657	1.245730	0.561562
O	1.973960	2.535248	2.385229
O	1.179721	-3.680686	0.357945
N	4.669078	2.378822	-0.725904
C	-0.607002	3.117910	-0.036613
C	-1.010893	1.716735	0.308117
C	-0.099108	2.469027	1.242244
C	0.305587	3.343824	-1.216428
C	-1.606887	4.231620	0.162049
C	-2.386475	1.383720	0.739920
C	1.317121	2.113937	1.477069
C	-3.389813	1.245596	-0.114813
C	3.135421	0.804986	0.692222
C	3.218127	-0.639752	0.244231
C	3.996432	1.686546	-0.103692
C	2.135952	-1.473558	0.496941
C	4.368917	-1.145727	-0.341388
C	2.201705	-2.812803	0.139144
C	4.428972	-2.492684	-0.671477
C	3.352846	-3.329830	-0.442724
C	-0.093703	-3.192983	0.490717
C	-0.775766	-3.440406	1.669895
C	-0.700563	-2.498799	-0.549125
C	-2.081811	-2.989264	1.807863
C	-1.999616	-2.043410	-0.394564
C	-2.694652	-2.285703	0.783224
H	-0.538556	0.941761	-0.289455
H	-0.548268	2.866881	2.145981
H	0.934806	4.221709	-1.061222
H	-0.296768	3.523196	-2.108159
H	0.955874	2.498832	-1.428918
H	-2.265430	4.310614	-0.704189
H	-1.092286	5.186144	0.279743
H	-2.234848	4.081558	1.039570
H	-2.591034	1.216654	1.790471
H	3.457441	0.887690	1.736219
H	1.240719	-1.084489	0.961916
H	5.213990	-0.503546	-0.551846
H	5.324483	-2.889966	-1.129940
H	3.392321	-4.376504	-0.713444
H	-0.287462	-3.984866	2.467406
H	-0.161169	-2.319598	-1.470719
H	-2.617820	-3.185594	2.727050
H	-2.473260	-1.500813	-1.202265
H	-3.708684	-1.927228	0.896974

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	1.718378
Cl2	C14	1.717114
O3	C13	1.349775
O3	C15	1.415492
O4	C13	1.197370
O5	C20	1.358509
O5	C23	1.370070
N6	C17	1.148410
C7	C11	1.509830
C7	C8	1.498419
C7	C10	1.508582
C7	C9	1.521342
C8	C12	1.479722
C8	H29	1.086637
C8	C9	1.506615
C9	C13	1.478829
C9	H30	1.084792
C10	H33	1.087215
C10	H31	1.091186
C10	H32	1.090958
C11	H35	1.090771
C11	H36	1.089448
C11	H34	1.091003
C12	H37	1.083242
C12	C14	1.325267
C15	H38	1.095658
C15	C17	1.466958
C15	C16	1.514861
C16	C18	1.389315
C16	C19	1.386823
C18	C20	1.387775
C18	H39	1.081212
C19	H40	1.082052
C19	C21	1.388113
C20	C22	1.389609
C21	H41	1.081647
C21	C22	1.382457
C22	H42	1.081838
C23	C25	1.389763
C23	C24	1.384518
C24	C26	1.388639
C24	H43	1.082082
C25	H44	1.082772
C25	C27	1.385210
C26	C28	1.385806
C26	H45	1.082015
C27	C28	1.388872
C27	H46	1.082188
C28	H47	1.081529

Total SCF energy

	Value	Units
Total Energy	-2050.65730426	Eh
Nuclear Repulsion	2913.27638263	Eh
Electronic Energy	-4963.93368689	Eh
One Electron Energy	-8601.28311804	Eh
Two Electron Energy	3637.34943115	Eh
Potential Energy	-4095.18581496	Eh
Kinetic Energy	2044.52851070	Eh
Virial Ratio	2.00299766
Dispersion correction	-0.029729385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.05621	-14.13655	-1.08034
y	2.69396	-3.42246	-0.72849
z	2.54471	-2.31641	0.22830
μ [Debye]			3.36244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65730426	Eh
Final Single Point Energy	-2050.68703364
Nuclear Repulsion	2913.27638263	Eh
Dispersion correction	-0.029729385	Eh

Report data

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