Cypermethrin_zeta_CONF182_gas

Title:	Cypermethrin_zeta_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457928
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_CONF182_gas
Cl	-0.380191	4.494576	0.722876
Cl	-2.457754	6.135498	-0.428557
O	1.382493	0.915463	-0.425131
O	-0.127479	0.239806	1.084210
O	1.354935	-4.595690	0.489902
N	4.603162	1.554079	-0.062695
C	-2.148078	1.008054	-1.183750
C	-2.093427	2.085257	-0.153760
C	-0.805748	1.591604	-0.768691
C	-2.548162	-0.384086	-0.762512
C	-2.595679	1.359548	-2.581962
C	-2.557925	3.460734	-0.438952
C	0.139494	0.841430	0.079144
C	-1.887227	4.551629	-0.093655
C	2.400564	0.187089	0.257289
C	2.509242	-1.213741	-0.293117
C	3.631551	0.956281	0.068216
C	1.873271	-2.249199	0.377918
C	3.189631	-1.458684	-1.479951
C	1.916222	-3.534198	-0.148952
C	3.235353	-2.745985	-1.987132
C	2.596264	-3.786060	-1.331272
C	0.105674	-4.498422	1.033013
C	-0.912854	-3.761487	0.442210
C	-0.133382	-5.229031	2.188325
C	-2.172894	-3.761365	1.020577
C	-1.399827	-5.224961	2.750418
C	-2.425096	-4.491021	2.172411
H	-2.250285	1.755186	0.870544
H	-0.337607	2.236575	-1.503152
H	-3.631139	-0.492181	-0.846540
H	-2.267264	-0.616361	0.261659
H	-2.092392	-1.130460	-1.416644
H	-3.683228	1.304658	-2.661404
H	-2.177657	0.657546	-3.304453
H	-2.290785	2.362315	-2.882423
H	-3.511183	3.594775	-0.936693
H	2.190880	0.151374	1.330405
H	1.341991	-2.054943	1.301271
H	3.693841	-0.654343	-2.000145
H	3.770400	-2.943298	-2.906128
H	2.627086	-4.793603	-1.724118
H	-0.732413	-3.193991	-0.461543
H	0.671093	-5.799067	2.634124
H	-2.965315	-3.188318	0.557118
H	-1.582399	-5.796953	3.650513
H	-3.411273	-4.487801	2.616032

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	1.714974
Cl2	C14	1.716479
O3	C13	1.343436
O3	C15	1.425726
O4	C13	1.201409
O5	C23	1.365681
O5	C20	1.360126
N6	C17	1.148272
C7	C9	1.521399
C7	C11	1.509600
C7	C8	1.491386
C7	C10	1.508497
C8	C9	1.509951
C8	H29	1.087543
C8	C12	1.479537
C9	H30	1.083779
C9	C13	1.474811
C10	H32	1.087098
C10	H31	1.091597
C10	H33	1.092103
C11	H35	1.090661
C11	H36	1.090311
C11	H34	1.091827
C12	C14	1.326317
C12	H37	1.083704
C15	C17	1.463808
C15	H38	1.093993
C15	C16	1.509000
C16	C19	1.389785
C16	C18	1.388136
C18	H39	1.082855
C18	C20	1.389482
C19	H40	1.082494
C19	C21	1.384365
C20	C22	1.387001
C21	H41	1.081555
C21	C22	1.385764
C22	H42	1.081860
C23	C25	1.387690
C23	C24	1.389072
C24	H43	1.082303
C24	C26	1.386438
C25	H44	1.082062
C25	C27	1.385586
C26	H45	1.082178
C26	C28	1.386624
C27	H46	1.081979
C27	C28	1.387060
C28	H47	1.081367

Total SCF energy

	Value	Units
Total Energy	-2050.65951999	Eh
Nuclear Repulsion	2805.15307235	Eh
Electronic Energy	-4855.81259234	Eh
One Electron Energy	-8385.50038462	Eh
Two Electron Energy	3529.68779228	Eh
Potential Energy	-4095.20470906	Eh
Kinetic Energy	2044.54518908	Eh
Virial Ratio	2.00299056
Dispersion correction	-0.026205381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.29269	9.59061	-1.70209
y	-36.13467	35.15345	-0.98121
z	-7.72204	7.05268	-0.66936
μ [Debye]			5.27563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65951999	Eh
Final Single Point Energy	-2050.68572537
Nuclear Repulsion	2805.15307235	Eh
Dispersion correction	-0.026205381	Eh

Report data

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