Epicatechin

Donor

Acceptor

E⁽²⁾

(kcal/mol)

E(j) − E(i)

(a.u.)

F(i, j)

(a.u.)

Orbital

ED (e)

Orbital

ED (e)

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

1.71167

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

0.41979

12.40

0.29

0.055

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

1.71167

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

0.40740

25.74

0.28

0.079

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

1.68796

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

0.40993

25.95

0.28

0.078

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

1.68796

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

0.40740

13.01

0.28

0.055

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

1.70973

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

0.40993

12.28

0.28

0.054

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

1.70973

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

0.41979

24.71

0.29

0.078

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

1.67829

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

0.38557

19.08

0.27

0.065

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

1.67829

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

0.40148

20.07

0.27

0.067

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

1.66656

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

0.37121

20.25

0.29

0.070

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

1.66656

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

0.40148

19.61

0.28

0.067

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

1.69886

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

0.37121

17.87

0.30

0.067

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

1.69886

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

0.38557

18.56

0.29

0.067

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

1.84377

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

0.41979

29.65

0.34

0.097

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

1.87363

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

0.38557

27.66

0.34

0.093

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

1.89676

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

0.40148

24.13

0.36

0.090

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

1.87803

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

0.40993

28.25

0.35

0.096

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

1.87952

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

0.40740

28.50

0.35

0.096