Catechin

Donor

Acceptor

E⁽²⁾

(kcal/mol)

E(j) − E(i)

(a.u.)

F(i, j)

(a.u.)

Orbital

ED (e)

Orbital

ED (e)

${\pi }_{C1-C2}^{\left(2\right)}$

1.71091

${\pi }_{C3-C4}^{\ast \left(2\right)}$

0.42126

12.52

0.29

0.055

${\pi }_{C1-C2}^{\left(2\right)}$

1.71091

${\pi }_{C5-C6}^{\ast \left(2\right)}$

0.40712

25.81

0.28

0.079

${\pi }_{C3-C4}^{\left(2\right)}$

1.69169

${\pi }_{C1-C2}^{\ast \left(2\right)}$

0.40662

25.41

0.28

0.077

${\pi }_{C3-C4}^{\left(2\right)}$

1.69169

${\pi }_{C5-C6}^{\ast \left(2\right)}$

0.40712

12.88

0.28

0.055

${\pi }_{C5-C6}^{\left(2\right)}$

1.71003

${\pi }_{C1-C2}^{\ast \left(2\right)}$

0.40662

12.26

0.28

0.054

${\pi }_{C5-C6}^{\left(2\right)}$

1.71003

${\pi }_{C3-C4}^{\ast \left(2\right)}$

0.42126

24.64

0.29

0.078

${\pi }_{C17-C19}^{\left(2\right)}$

1.68580

${\pi }_{C18-C20}^{\ast \left(2\right)}$

0.37976

18.65

0.27

0.065

${\pi }_{C17-C19}^{\left(2\right)}$

1.68580

${\pi }_{C22-C24}^{\ast \left(2\right)}$

0.39742

19.91

0.27

0.066

${\pi }_{C18-C20}^{\left(2\right)}$

1.67554

${\pi }_{C17-C19}^{\ast \left(2\right)}$

0.36492

20.33

0.30

0.070

${\pi }_{C18-C20}^{\left(2\right)}$

1.67554

${\pi }_{C22-C24}^{\ast \left(2\right)}$

0.39742

19.32

0.28

0.067

${\pi }_{C22-C24}^{\left(2\right)}$

1.70705

${\pi }_{C17-C19}^{\ast \left(2\right)}$

0.36492

17.47

0.31

0.066

${\pi }_{C22-C24}^{\left(2\right)}$

1.70705

${\pi }_{C18-C20}^{\ast \left(2\right)}$

0.37976

18.42

0.29

0.067

$n_{O16}^{\left(2\right)}$

1.84295

${\pi }_{C3-C4}^{\ast \left(2\right)}$

0.42126

29.69

0.34

0.096

$n_{O26}^{\left(2\right)}$

1.87435

${\pi }_{C18-C20}^{\ast \left(2\right)}$

0.37976

27.75

0.35

0.094

$n_{O28}^{\left(2\right)}$

1.89789

${\pi }_{C22-C24}^{\ast \left(2\right)}$

0.39742

24.07

0.36

0.090

$n_{O32}^{\left(2\right)}$

1.87678

${\pi }_{C1-C2}^{\ast \left(2\right)}$

0.40662

28.50

0.35

0.096

$n_{O34}^{\left(2\right)}$

1.87887

${\pi }_{C5-C6}^{\ast \left(2\right)}$

0.40712

28.65

0.35

0.097