Table 17 The parameters obtained by DFT/B3LYP/6-311G ( + + d, p) for oleocanthal, oleacein, luteolin, ezetimibe, tyrosol, and bempedoic acid.

From: Chemical evaluation of arbequina extra virgin olive oil with in silico analysis of its key phenolic compounds targeting LDL metabolism

Compound

EHOMO (eV)

ELUMO (eV)

ΔE (eV)

χ (eV)

(eV)

s (eV− 1)

ω(eV)

Nu(eV− 1)

µ (Debye)

Oleocanthal

-4.83

-4.95

0.78

5.35

0.39

2.54

36.40

0.02

2.9436

Oleancein

-5.74

-4.96

0.77

5.35

0.38

2.57

36.93

0.02

3.6989

Luteolin

-5.95

-2.56

3.38

4.26

1.69

0.59

5.36

0.18

3.7055

Tyrosol

-6.83

-0.69

6.13

3.76

3.06

0.32

2.30

0.43

0.1693

Ezetimibe

-6.10

-1.54

4.56

3.82

2.82

0.43

3.20

0.31

5.3366

Bempedoic acid

-7.47

-0.51

6.95

3.99

3.47

0.28

2.29

0.43

3.4369

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