Complex

Molecular orbital

Energy ( )

Molecular orbital composition (%)

Main bond type

Index^a

Orbital^b

M(II)^c

AOYP(1)

AOYP(2)

O atoms in H₂O

(A)

111B

L

−3.203

61.35

19.11

19.48

0.06

(Cu) + π*(AOYP)

110B

H

−5.646

1.80

40.96

56.33

0.91

π(AOYP)

109B

H − 1

−5.807

1.37

55.91

40.92

1.80

π(AOYP)

105B

H − 5

−7.577

2.43

23.81

11.25

62.51

(O) + π(AOYP)

102B

H − 8

−7.918

15.76

12.93

24.15

47.16

(Cu) + (O) + π(AOYP)

95B

H − 15

−9.430

60.62

11.05

14.79

13.54

(Cu) + (O) + π(AOYP)

(B)

111

L

−1.871

66.03

16.95

16.98

0.04

(Ni) + π*(AOYP)

110

H

−5.374

11.59

44.15

44.16

0.10

(Ni) + π(AOYP)

108

H − 2

−6.323

10.96

44.47

44.38

0.19

(Ni) + π(AOYP)

106

H − 4

−6.846

89.70

5.12

5.13

0.05

(Ni) + π(AOYP)

104

H − 6

−7.531

56.14

21.96

21.86

0.04

(Ni) + π(AOYP)

101

H − 9

−7.675

45.68

26.92

26.50

0.90

(Ni) + π(AOYP)

(C)

109

L + 1

−1.195

0.97

14.94

83.55

0.54

π*(AOYP)

108

L

−1.217

0.98

83.66

14.82

0.54

π*(AOYP)

107

H

−5.432

1.23

56.53

40.68

1.56

π(AOYP)

106

H − 1

−5.481

1.43

40.31

55.73

2.53

π(AOYP)