Cypermethrin_beta_CONF314_gas

Title:	Cypermethrin_beta_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457100
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_beta_CONF314_gas
Cl	-4.606457	-1.685714	0.123750
Cl	-4.982350	-2.102322	-2.704888
O	1.764436	-1.987648	-0.345828
O	0.330088	-1.838366	1.369798
O	0.907363	3.158031	1.345639
N	5.069554	-2.165595	-0.252531
C	-1.003661	-4.257771	-0.144121
C	-1.789169	-2.994240	-0.337816
C	-0.301334	-3.001761	-0.622939
C	-0.812736	-4.760984	1.265952
C	-1.121301	-5.373396	-1.154898
C	-2.734386	-2.815388	-1.447508
C	0.587704	-2.219606	0.260690
C	-3.941906	-2.272565	-1.346981
C	2.720544	-1.203944	0.366668
C	2.589056	0.254863	0.006447
C	4.031984	-1.748356	0.008969
C	1.855209	1.084695	0.840838
C	3.148150	0.754213	-1.163858
C	1.674144	2.419950	0.502460
C	2.962549	2.086663	-1.488982
C	2.225905	2.926506	-0.667810
C	1.078361	4.513316	1.416737
C	-0.040096	5.316234	1.260962
C	2.320048	5.071640	1.692476
C	0.085723	6.691967	1.386489
C	2.433848	6.448039	1.805137
C	1.320808	7.262935	1.652054
H	-2.058207	-2.489830	0.583135
H	0.002493	-3.013557	-1.663656
H	0.117231	-5.325936	1.352499
H	-1.632045	-5.433547	1.524643
H	-0.793477	-3.963923	2.004799
H	-2.013561	-5.970510	-0.960837
H	-0.256443	-6.034888	-1.089745
H	-1.179005	-5.018658	-2.183275
H	-2.436460	-3.145057	-2.435158
H	2.590055	-1.333239	1.445001
H	1.408683	0.702553	1.749990
H	3.732567	0.114848	-1.812792
H	3.394396	2.482165	-2.398344
H	2.084937	3.963480	-0.942222
H	-0.999309	4.861485	1.051728
H	3.187547	4.437234	1.823388
H	-0.788253	7.318762	1.269409
H	3.399642	6.884651	2.022358
H	1.416098	8.336163	1.745270

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	1.717286
Cl2	C14	1.719133
O3	C13	1.344011
O3	C15	1.426879
O4	C13	1.200762
O5	C20	1.357817
O5	C23	1.367879
N6	C17	1.148487
C7	C9	1.516605
C7	C10	1.509298
C7	C11	1.510009
C7	C8	1.500350
C8	C9	1.514927
C8	H29	1.083956
C8	C12	1.468618
C9	C13	1.477483
C9	H30	1.084224
C10	H33	1.087001
C10	H31	1.091558
C10	H32	1.091114
C11	H34	1.091024
C11	H35	1.090778
C11	H36	1.089370
C12	C14	1.327730
C12	H37	1.083002
C15	C16	1.508365
C15	H38	1.093868
C15	C17	1.464311
C16	C18	1.386853
C16	C19	1.389802
C18	C20	1.389313
C18	H39	1.082578
C19	H40	1.082334
C19	C21	1.384043
C20	C22	1.389450
C21	C22	1.386472
C21	H41	1.081597
C22	H42	1.081891
C23	C25	1.389080
C23	C24	1.385601
C24	C26	1.387166
C24	H43	1.081973
C25	C27	1.385683
C25	H44	1.082665
C26	H45	1.081857
C26	C28	1.386349
C27	C28	1.387929
C27	H46	1.081930
C28	H47	1.081475

Total SCF energy

	Value	Units
Total Energy	-2050.66219096	Eh
Nuclear Repulsion	2672.65658162	Eh
Electronic Energy	-4723.31877258	Eh
One Electron Energy	-8120.66739016	Eh
Two Electron Energy	3397.34861757	Eh
Potential Energy	-4095.19152558	Eh
Kinetic Energy	2044.52933462	Eh
Virial Ratio	2.00299964
Dispersion correction	-0.022485477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.69804	-22.16855	-0.47051
y	2.87503	-2.32957	0.54546
z	6.57181	-6.89204	-0.32023
μ [Debye]			2.00374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66219096	Eh
Final Single Point Energy	-2050.68467644
Nuclear Repulsion	2672.65658162	Eh
Dispersion correction	-0.022485477	Eh

Report data

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