Geometrical parametera | (A) | (B) | (C) | |||
Generic | LANL2DZ | Generic | LANL2DZ | Generic | LANL2DZ | |
Bond lengths (Å) | (A1) | (A2) | (B1) | (B2) | (C1) | (C2) |
N15-M20 | 2.015 | 2.007 | 1.900 | 1.901 | 2.152 | 2.151 |
N36-M20 | 2.017 | 2.018 | 1.900 | 1.900 | 2.163 | 2.110 |
O19-M20 | 1.967 | 1.988 | 1.859 | 1.867 | 2.085 | 2.002 |
O21-M20 | 1.957 | 1.949 | 1.859 | 1.867 | 2.077 | 2.077 |
O40-M20 | 3.079 | 5.149 | 5.095 | 5.063 | 2.326 | 2.043 |
O43-M20 | 2.631 | 2.363 | 5.107 | 5.062 | 2.294 | 3.549 |
Bond angles (˚) | (A1) | (A2) | (B1) | (B2) | (C1) | (C2) |
N15-M20-O19 | 88.84 | 87.64 | 91.25 | 91.17 | 83.12 | 83.94 |
N15-M20-O21 | 93.99 | 91.50 | 88.75 | 88.96 | 107.89 | 168.61 |
N36-M20-O19 | 90.75 | 93.30 | 88.78 | 88.63 | 91.03 | 102.84 |
N36-M20-O21 | 88.74 | 89.30 | 91.23 | 91.25 | 83.66 | 85.19 |
O40-M20-N15 | 73.90 | 45.80 | 49.00 | 46.87 | 79.23 | 81.76 |
O40-M20-O21 | 63.20 | 45.71 | 39.89 | 42.18 | 73.34 | 87.80 |
O43-M20-N15 | 103.33 | 106.19 | 131.15 | 132.61 | 101.15 | 123.74 |
O43-M20-O21 | 98.04 | 103.53 | 140.09 | 138.22 | 86.82 | 45.19 |
Dihedral angles (˚) | (A1) | (A2) | (B1) | (B2) | (C1) | (C2) |
O19-M20-N36-N35 | 24.46 | 5.52 | 1.87 | 2.62 | 35.85 | 89.27 |
O21-M20-N15-N14 | 14.11 | 2.20 | 0.79 | 1.65 | 30.20 | 50.82 |
O40-M20-O19-N36 | 98.24 | 163.69 | 174.72 | 176.55 | 91.53 | 173.68 |
O40-M20-O21-N15 | 69.72 | 1.42 | 4.33 | 3.41 | 72.44 | 23.52 |
O43-M20-N36-O19 | 71.55 | 72.42 | 0.00 | 4.74 | 72.83 | 137.13 |
O43-M20-N15-O21 | 99.24 | 104.55 | 179.18 | 175.30 | 90.24 | 12.70 |