Bond (A-B)

Occupancy

ED_A (%)

ED_B (%)

NBO

S (%)

P (%)

BD(1)C1-C2

1.97426

51.76

48.24

0.7195sp^1.72 + 0.6975sp^1.26

36.72, 44.19

63.28, 55.81

BD(1)C1-C12

1.94763

50.37

49.63

0.7097sp^2.08 + 0.7045sp^1.10

32.50, 47.61

67.50, 52.39

BD(1)C1-N18

1.95812

31.94

68.06

0.5652sp^4.83 + 0.8250sp^2.21

17.16, 31.11

82.84, 68.89

BD(1)C2-C7

1.96547

49.39

50.61

0.7028sp^1.44+ 0.7114sp^1.18

41.01, 45.78

58.99, 54.22

BD(1)C3-C4

1.98504

49.66

50.34

0.7047sp^1.41 + 0.7095sp^1.32

41.49, 43.17

58.51, 56.83

BD(1)C3-C8

1.96330

49.82

50.18

0.7058sp^1.35+ 0.7084sp^1.34

42.60, 42.76

57.40, 57.24

BD(1)C4-C9

1.95981

50.64

49.36

0.7116sp^1.29 + 0.7026sp^1.45

43.75, 40.81

40.81, 59.19

BD(1)C5-C6

1.98223

50.42

49.58

0.7101sp^1.27 +0.7041sp^1.32

44.13, 43.06

55.87, 56.94

BD(1)C5-C10

1.96016

50.05

49.95

0.7074sp^1.31 + 0.7068sp^1.40

43.34, 41.64

56.66, 58.36

BD(1)C6-C11

1.95785

51.71

48.29

0.7191sp^1.08 + 0.6949sp^1.68

48.07, 37.32

51.93, 62.68

BD(1)C7-C8

1.98923

49.28

50.72

0.7020sp^1.31 + 0.7122sp^1.28

42.22, 43.93

57.78, 56.07

BD(1)C9-C10

1.98616

50.15

49.85

0.7082sp^1.35 + 0.7060sp^1.40

42.96, 57.04

41.69, 58.31

BD(1)C11-C12

1.98686

50.19

49.81

0.7085sp^1.26 + 0.7057sp^1.38

44.25, 42.07

55.75, 57.93

BD(1)C13-C14

1.97796

48.71

51.29

0.6979sp^1.67 + 0.7162sp^2.00

37.52, 33.30

62.48, 66.70

BD(1)C13-N18

1.98466

35.62

64.38

0.5968sp^2.68 + 0.8024sp^2.04

27.17, 32.87

72.83, 67.13

BD(1)C13-H20

1.98034

65.14

34.86

0.8071sp^1.83 + 0.5904sp^0.00

35.36, 100.0

64.64

BD(1)C14-C15

1.97543

51.02

48.98

0.7143sp^1.92 + 0.6999sp^1.90

34.28, 34.43

65.72, 65.57

BD(1)C14-C19

1.97418

51.36

48.64

0.7166sp^2.09 + 0.6974sp^2.66

32.38, 27.34

67.62, 72.66

BD(1)C15-C16

1.98006

50.06

49.94

0.7075sp^1.89 + 0.7067sp^1.89

34.56, 34.59

65.44, 65.41

BD(1)C15-H21

1.98220

63.18

36.82

0.7948sp^2.22 + 0.6068sp^0.00

31.01, 100.0

28.99

BD(1)C16-C17

1.98303

50.12

49.88

0.7080sp^1.95 + 0.7062sp^1.61

33.86, 38.24

66.14, 61.76

BD(1)C16-H22

1.98086

63.44

36.56

0.7965sp^2.17 + 0.6047sp^0.00

31.57, 100.0

68.43

BD(1)C17-N18

1.98700

35.59

64.41

0.5966sp^2.70 + 0.8026sp^1.82

27.00, 35.44

73.00, 64.56

BD(1)C17-H23

1.97830

64.31

35.69

0.8020sp^1.87 + 0.5974sp^0.00

34.80, 100.0

65.20

BD(1)C19-H24

1.96561

63.82

36.18

0.7989sp^2.99 + 0.6015sp^0.00

25.05, 100.0

74.95

BD(1)C19-N25

1.98009

40.77

59.23

0.6385sp^3.73 + 0.7696sp^2.58

21.13, 27.97

78.87, 72.03

BD(1)C19-C26

1.98392

50.67

49.33

0.7118sp^2.78 + 0.7024sp^3.05

26.45, 24.66

73.55, 75.34

BD(1)N25-C28

1.98463

60.82

39.18

0.7799sp^2.57 + 0.6259sp^3.74

21.10, 27.75

71.97, 78.90

BD(1)N25-C29

1.98879

60.70

39.30

0.7791sp^2.60 + 0.6269sp^3.67

27.75, 21.43

72.25, 78.57

BD(1)C26-C27

1.98084

50.74

49.26

0.7123sp^2.97 + 0.7019sp^3.04

25.19, 24.75

74.81, 75.25

BD(1)C26-H30

1.98543

62.47

37.53

0.7904sp^2.95 + 0.6127sp^0.00

25.33, 100.0

74.67

BD(1)C26-H31

1.98605

62.18

37.82

0.7885sp^3.04 + 0.6150sp^0.00

24.77, 100.0

75.23

BD(1)C27-C28

1.99014

50.63

49.37

0.7116sp^3.02 + 0.7026sp^2.81

24.88, 26.26

75.12, 73.74

BD(1)C27-H32

1.98712

62.47

37.53

0.7904sp^2.95 + 0.6126sp^0.00

25.29, 100.0

74.71

BD(1)C27-H33

1.98813

62.32

37.68

0.7895sp^3.00 + 0.6138sp^0.00

25.02, 100.0

74.98

BD(1)C28-H34

1.98738

62.28

37.72

0.7892sp^2.89 + 0.6142sp^0.00

25.70, 100.0

74.30

BD(1)C28-H35

1.98829

62.40

37.60

0.7900sp^2.72 + 0.6132sp^0.00

26.85, 100.0

73.15

BD(1)C28-H36

1.99691

60.53

39.47

0.7780sp^2.84 + 0.6283sp^0.00

26.05, 100.0

73.95

BD(1)C29-H37

1.99112

61.83

38.17

0.7863sp^2.79 + 0.6178sp^0.00

26.36,100.0

73.64

BD(1)C29-H38

1.99147

62.11

37.89

0.7881sp^2.82 + 0.6155sp^0.00

26.17,100.0

73.83

LP(1) C8

0.80654

-

-

sp^99.99

0.08

99.92

LP(1) N25

1.89205

-

-

Sp^5.18

16.19

83.81