Interactions

Transitions

E⁽²⁾

Kcal/mol

E(i) - E(j) (a.u)

F(i, j) (a.u)

CT (me)

oryzenin-H₃₀…O₄₉

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{69}}{\text{-H}}_{\text{77}}}^{*}$

3.08

0.9

0.049

5.93

$n_{{\text{Cl}}_{\text{36}}}^{\left(2\right)}\to {\sigma }_{{\text{O}}_{\text{69}}{\text{-H}}_{\text{77}}}^{*}$

2.17

0.8

0.039

4.75

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{C}}_{\text{69}}{\text{-H}}_{\text{77}}}^{*}$

51.82

0.71

0.172

117.37

$n_{{\text{O}}_{\text{49}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{29}}{\text{-H}}_{\text{30}}}^{*}$

3.74

1.02

0.055

5.82

$n_{{\text{O}}_{\text{49}}}^{\left(2\right)}\to {\sigma }_{{\text{O}}_{\text{29}}{\text{-H}}_{\text{30}}}^{*}$

8.46

0.82

0.075

16.73

$n_{{\text{O}}_{\text{69}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{26}}{\text{-H}}_{\text{28}}}^{*}$

3.94

1.01

0.056

6.15

$n_{{\text{O}}_{\text{69}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{26}}{\text{-H}}_{\text{28}}}^{*}$

1.24

0.73

0.027

2.74

oryzenin-H₃₀…O₉₉

$n_{{\text{Cl}}_{\text{36}}}^{\left(2\right)}\to {\sigma }_{{\text{O}}_{\text{91}}{\text{-H}}_{\text{102}}}^{*}$

2.43

1.01

0.045

3.97

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{O}}_{\text{91}}{\text{-H}}_{\text{102}}}^{*}$

38.5

0.81

0.158

76.10

$n_{{\text{O}}_{\text{91}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{26}}{\text{-H}}_{\text{28}}}^{*}$

4.04

1.00

0.057

6.50

$n_{{\text{O}}_{\text{99}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{29}}{\text{-H}}_{\text{30}}}^{*}$

2.44

1.02

0.045

3.89

$n_{{\text{O}}_{\text{99}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{29}}{\text{-H}}_{\text{30}}}^{*}$

10.59

0.83

0.085

20.98

N₉-H₁₀…O₄₉

$n_{{\text{O}}_{\text{37}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{11}}{\text{-H}}_{\text{13}}}^{*}$

1.85

0.76

0.034

4.00

$n_{{\text{O}}_{\text{49}}}^{\left(1\right)}\to {\sigma }_{{\text{N}}_{\text{9}}{\text{-H}}_{\text{10}}}^{*}$

5.96

1.03

0.07

9.24

N₉-H₁₀…O₉₉

$n_{{\text{O}}_{\text{99}}}^{\left(1\right)}\to {\sigma }_{{\text{N}}_{\text{9}}{\text{-H}}_{\text{10}}}^{*}$

4.32

0.98

0.058

7.00

$n_{{\text{O}}_{\text{99}}}^{\left(2\right)}\to {\sigma }_{{\text{N}}_{\text{9}}{\text{-H}}_{\text{10}}}^{*}$

8.59

0.79

0.074

17.55