Interactions

Transitions

E⁽²⁾

Kcal/mol

E(i) - E(j)

(a.u)

F(i, j)

(a.u)

CT (me)

Oryzenin-H₃₀…O₄₉

$n_{{\text{O}}_{\text{29}}}^{\left(1\right)}\to {\sigma }_{{\text{N}}_{\text{51}}{\text{-H}}_{\text{52}}}^{*}$

2.23

0.81

0.03

2.74

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{67}}{\text{-H}}_{\text{77}}}^{*}$

2.51

1.06

0.047

3.93

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{C}}_{\text{67}}{\text{-H}}_{\text{77}}}^{*}$

39.47

0.81

0.161

79.01

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

8.61

1.03

0.084

13.30

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

6.32

0.81

0.065

12.88

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

3.18

0.99

0.05

5.10

Oryzenin-H₃₀…O₉₁

$n_{{\text{O}}_{\text{29}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{78}}{\text{-H}}_{\text{89}}}^{*}$

1.95

0.72

0.034

4.46

$n_{{\text{Cl}}_{\text{36}}}^{\left(2\right)}\to {\sigma }_{{\text{O}}_{\text{116}}{\text{-H}}_{\text{117}}}^{*}$

2.7

1.17

0.051

3.80

$n_{{\text{Cl}}_{\text{36}}}^{\left(2\right)}\to {\sigma }_{{\text{O}}_{\text{119}}{\text{-H}}_{\text{120}}}^{*}$

2.55

1.14

0.049

3.69

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{116}}{\text{-H}}_{\text{117}}}^{*}$

10.08

0.7

0.075

22.96

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{119}}{\text{-H}}_{\text{120}}}^{*}$

5.53

0.68

0.055

13.08

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{O}}_{\text{116}}{\text{-H}}_{\text{117}}}^{*}$

18.01

0.8

0.109

37.13

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{O}}_{\text{119}}{\text{-H}}_{\text{120}}}^{*}$

33.79

0.77

0.146

71.90

$n_{{\text{O}}_{\text{91}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{29}}{\text{-H}}_{\text{30}}}^{*}$

9.99

1.08

0.093

14.83

$n_{{\text{O}}_{\text{119}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{26}}{\text{-H}}_{\text{28}}}^{*}$

2.38

0.76

0.038

5.00

$n_{{\text{S}}_{\text{18}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{102}}{\text{-H}}_{\text{52}}}^{*}$

1.60

0.67

0.033

4.85

$n_{{\text{O}}_{\text{29}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{41}}{\text{-H}}_{\text{50}}}^{*}$

1.51

0.95

0.034

2.56

$n_{{\text{O}}_{\text{29}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{41}}{\text{-H}}_{\text{50}}}^{*}$

2.42

0.69

0.037

5.75

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{93}}{\text{-H}}_{\text{94}}}^{*}$

2.72

1.15

0.051

3.93

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{119}}{\text{-H}}_{\text{120}}}^{*}$

1.52

1.13

0.038

2.26

$n_{{\text{Cl}}_{\text{36}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{80}}{\text{-H}}_{\text{95}}}^{*}$

5.67

0.69

0.056

13.17

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{C}}_{\text{93}}{\text{-H}}_{\text{94}}}^{*}$

5.69

0.71

0.057

12.89

Oryzenin H₃₀…O₉₉

$n_{{\text{S}}_{\text{18}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{102}}{\text{-H}}_{\text{52}}}^{*}$

1.60

0.67

0.033

4.85

$n_{{\text{O}}_{\text{29}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{41}}{\text{-H}}_{\text{50}}}^{*}$

1.51

0.95

0.034

2.56

$n_{{\text{O}}_{\text{29}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{41}}{\text{-H}}_{\text{50}}}^{*}$

2.42

0.69

0.037

5.75

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{93}}{\text{-H}}_{\text{94}}}^{*}$

2.72

1.15

0.051

3.93

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{119}}{\text{-H}}_{\text{120}}}^{*}$

1.52

1.13

0.038

2.26

$n_{{\text{Cl}}_{\text{36}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{80}}{\text{-H}}_{\text{95}}}^{*}$

5.67

0.69

0.056

13.17

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{C}}_{\text{93}}{\text{-H}}_{\text{94}}}^{*}$

5.69

0.71

0.057

12.89

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{96}}{\text{-H}}_{\text{97}}}^{*}$

1.88

0.75

0.034

4.11

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{119}}{\text{-H}}_{\text{120}}}^{*}$

8.52

0.69

0.069

20.00

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{C}}_{\text{93}}{\text{-H}}_{\text{94}}}^{*}$

20.82

0.81

0.117

41.73

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{O}}_{\text{119}}{\text{-H}}_{\text{120}}}^{*}$

21.81

0.79

0.118

44.62

$n_{{\text{O}}_{\text{54}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{19}}{\text{-H}}_{\text{22}}}^{*}$

2.78

1.04

0.048

4.26

$n_{{\text{O}}_{\text{54}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{23}}{\text{-H}}_{\text{25}}}^{*}$

3.26

0.8

0.046

6.6

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

10.14

0.99

0.09

16.53

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

3.38

0.86

0.048

6.23

N₉H₁₀…O₄₉

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

1.67

1.00

0.037

2.74

$n_{{\text{O}}_{\text{49}}}^{\left(2\right)}\to {\sigma }_{{\text{N}}_{\text{9}}{\text{-H}}_{\text{10}}}^{*}$

5.33

0.76

0.057

11.25

$n_{{\text{O}}_{\text{74}}}^{\left(3\right)}\to {\sigma }_{{\text{C}}_{\text{11}}{\text{-H}}_{\text{13}}}^{*}$

2.87

0.78

0.042

5.80

N₉-H₁₀…O₉₁

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{51}}{\text{-H}}_{\text{52}}}^{*}$

1.93

1.16

0.043

2.75

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{54}}{\text{-H}}_{\text{123}}}^{*}$

2.39

1.13

0.048

3.61

$n_{{\text{Cl}}_{\text{36}}}^{\left(2\right)}\to {\sigma }_{{\text{O}}_{\text{51}}{\text{-H}}_{\text{52}}}^{*}$

2.82

0.7

0.04

6.53

$n_{{\text{Cl}}_{\text{36}}}^{\left(2\right)}\to {\sigma }_{{\text{O}}_{\text{54}}{\text{-H}}_{\text{123}}}^{*}$

1.57

0.67

0.029

3.75

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{51}}{\text{-H}}_{\text{52}}}^{*}$

8.09

0.69

0.067

18.86

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{54}}{\text{-H}}_{\text{123}}}^{*}$

3.09

0.66

0.041

7.72

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{O}}_{\text{51}}{\text{-H}}_{\text{52}}}^{*}$

17.94

0.81

0.109

36.22

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{O}}_{\text{54}}{\text{-H}}_{\text{123}}}^{*}$

28.98

0.78

0.135

59.91

$n_{{\text{O}}_{\text{54}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{4}}{\text{-H}}_{\text{8}}}^{*}$

5.59

0.77

0.059

11.74

$n_{{\text{O}}_{\text{91}}}^{\left(1\right)}\to {\sigma }_{{\text{N}}_{\text{9}}{\text{-H}}_{\text{10}}}^{*}$

4.99

1.04

0.064

7.57

$n_{{\text{O}}_{\text{119}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{11}}{\text{-H}}_{\text{13}}}^{*}$

1.58

1.08

0.037

2.35

N₉-H₁₀…O₉₉

$n_{{\text{O}}_{\text{42}}}^{\left(1\right)}\to {\sigma }_{{\text{N}}_{\text{9}}{\text{-H}}_{\text{10}}}^{*}$

1.54

1.01

0.035

2.40

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

7.24

1.02

0.077

11.40

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

1.83

0.75

0.033

3.87