Donors (i)

Type

ED (e)

Acceptors (j)

Type

ED (e)

E² (kcal mol⁻¹)

${\epsilon }_i-{\epsilon }_j$ (a.u)

$F_{i,j}$ (a.u)

Non-compl

compl

Non-compl

compl

Non-compl

compl

Non-compl

compl

Non-compl

compl

C5-C6

σ

1.9787

1.9788

C5-O21

σ*

0.0198

0.0200

0.62

0.70

1.26

1.25

0.025

0.026

C7-C8

0.0202

0.0200

3.07

3.01

1.02

1.03

0.050

0.050

C4-O22

σ

1.9847

1.9846

C3-O16

σ*

0.0486

0.0485

0.91

0.89

1.10

1.10

0.028

0.028

C5-O21

0.0198

0.0200

3.30

3.44

1.48

1.47

0.062

0.063

O11-C14

0.0775

0.0790

1.27

1.27

1.11

1.11

0.034

0.034

C5-O22

σ

1.9866

1.9870

C4-O11

σ*

0.0344

0.0333

1.86

1.74

1.21

1.22

0.043

0.041

C5-O21

σ

1.9958

1.9953

C6-C23

σ*

0.0112

0.0111

0.86

0.85

1.27

1.29

0.03

0.030

C4-O22

0.0482

0.0502

1.03

1.10

1.37

1.36

0.034

0.035

C5-C6

0.0764

0.0725

0.88

0.92

1.44

1.45

0.032

0.033