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

1.9656

1.9662

C1-C2

σ*

0.0421

0.0419

0.95

0.74

0.99

0.99

0.027

0.024

C1-C6

0.0252

0.0248

2.23

2.17

1.01

1.02

0.042

0.042

C1-C7

0.0727

0.0712

0.62

0.60

0.95

1.03

0.022

0.022

C4-C5

σ

1.9790

1.9789

C3-C4

σ*

0.0323

0.0322

2.38

2.12

1

1.11

0.044

0.044

C5-C6

0.0197

0.0190

2.03

2.03

1.14

1.14

0.043

0.043

C8-C9

σ

1.9719

1.9718

C2-C3

σ*

0.0359

0.0355

1.69

1.67

1.11

1.11

0.039

0.038

C2-C9

0.0484

0.0484

1.12

1.12

1.13

1.12

0.032

0.032

C7-C8

0.0774

0.0760

1.95

2.05

1.17

1.18

0.043

0.044

C7-O23

σ

1.9960

1.9952

C1-C7

σ*

0.0727

0.0712

0.86

0.80

1.4

1.49

0.031

0.031

C7-C8

0.0774

0.0760

0.83

0.89

1.51

1.53

0.032

0.034

C7-O23

π

1.9776

1.9773

C8-C9

π*

0.1062

0.1070

4.06

3.75

0.41

0.42

0.037

0.036