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

C2-C9

σ

1.9659

1.9665

C1-C2

σ*

0.0204

0.0205

0.73

0.76

0.98

0.99

0.024

0.025

C1-C6

0.0253

0.0255

2.21

2.28

1.00

1.00

0.042

0.043

C2-C3

0.028

0.0279

19.74

0.82

0.04

0.96

0.025

0.025

C4-C5

σ

1.9764

1.9763

C3-C4

σ*

0.0331

0.0330

2.36

2.35

1.13

1.13

0.046

0.046

C5-C6

0.0191

0.0190

2.75

2.70

1.17

1.17

0.051

0.05

C8-C9

σ

1.9725

1.9730

C2-C3

σ*

0.028

0.0279

3.26

0.5

0.16

1.08

0.021

0.021

C7-C8

0.0728

0.0691

1.72

1.62

1.18

1.18

0.041

0.039

C7-O15

0.0119

0.0127

3.73

3.91

1.28

1.31

0.062

0.064

C7-O15

σ

1.9961

1.9957

C1-C7

σ*

0.0762

0.0710

0.71

1.05

1.46

1.48

0.029

0.036

C7-C8

0.0728

0.0691

0.87

0.99

1.52

1.54

0.033

0.035

C7-O15

π

1.9795

1.9810

C8-C9

π*

0.0221

0.1123

0.56

3.47

1.71

0.42

0.028

0.035