Parameters^a

Occupancies (e)

Energies (a.u)

Hybrid

AO(%)^b

(A)

σ(C3-C11)

0.98572

−0.71831

sp^2.25 (C3)

s(30.71) p(69.24)

sp^1.35 (C11)

s(42.46) p(57.50)

σ(C11-N15)

0.99368

−0.91230

sp^1.98 (C11)

s(33.50) p(66.38)

sp^1.45 (N15)

s(40.87) p(59.06)

σ(C23-C32)

0.98568

−0.71633

sp^2.26 (C23)

s(30.66) p(69.29)

sp^1.36 (C32)

s(42.37) p(57.59)

σ(C32-N36)

0.99363

−0.91057

sp^1.99 (C32)

s(33.44) p(66.44)

sp^1.46 (N36)

s(40.69) p(59.24)

LP(1) N15

0.85703

−0.44384

sp^1.93

s(34.18) p(65.81)

LP(1) N36

0.85242

−0.44142

sp^1.93

s(34.13) p(65.86)

LP(2) O19

0.87018

−0.32116

sp^14.53

s(06.44) p(93.51)

LP(3) O19

0.81730

−0.34860

sp^8.52

s(10.49) p(89.47)

LP(3) O21

0.82296

−0.37646

sp^6.40

s(13.52) p(86.45)

LP*(6) Cu20

0.14855

0.13237

sd^0.01

s(98.70) d(01.26)

(B)

σ(C3-C11)

1.97116

−0.71880

sp^2.25 (C3)

s(30.76) p(69.19)

sp^1.34 (C11)

s(42.71) p(57.26)

σ(C11-N15)

1.98651

−0.90473

sp^2.01 (C11)

s(33.16) p(66.72)

sp^1.54 (N15)

s(39.30) p(60.64)

σ(N14-N15)

1.97288

−0.82783

sp^3.25 (N14)

s(23.43) p(76.22)

sp^2.48 (N15)

s(28.70) p(71.24)

σ(C23-C32)

1.97116

−0.71878

sp^2.25 (C23)

s(30.76) p(69.19)

sp^1.34 (C32)

s(42.71) p(57.26)

σ(C32-N36)

1.98651

−0.90477

^2.01 (C32)

s(33.16) p(66.71)

^1.54 (N36)

s(39.30) p(60.64)

σ(N35-N36)

1.97287

−0.82774

sp^3.25 (N35)

s(23.43) p(76.23)

sp^2.48 (N36)

s(28.70) p(71.24)

(C)

σ(C3-C11)

1.97203

−0.70807

sp^2.26 (C3)

s(30.67) p(69.28)

sp^1.35 (C11)

s(42.57) p(57.39)

σ(C2-C3)

1.96964

−0.67111

sp^1.81 (C2)

s(35.56) p(64.39)

sp^1.93 (C3)

s(34.10) p(65.87)

σ(N14-N15)

1.96953

−0.79214

sp^3.41 (N14)

s(22.60) p(77.03)

sp^3.14 (N15)

s(24.14) p(75.78)

LP(1) N15

1.85272

−0.43562

sp^1.89

s(34.62) p(65.36)

LP(1) N36

1.85222

−0.43133

sp^1.89

s(34.58) p(65.41)

LP(2) O19

1.86372

−0.50083

sp^2.07

s(32.59) p(67.40)

LP*(6) Zn20

0.28506

0.04337

s

s(99.84)

LP*(7) Zn20

0.13581

0.23576

p

p(99.96)

LP*(8) Zn20

0.12722

0.16987

p

p(99.96)

LP*(9) Zn20

0.11758

0.18917

p

p(99.97)