The first two tables show atomic properties, the last two table show the properties of the molecular bonds. When the bond orders are negative it means the bond is antibonding.
|
Atom
|
X | Y | Z |
| N1 | 1.602 | 1.858 | 0.292 |
| C2 | 1.412 | 0.422 | 0.466 |
| H3 | 1.360 | 0.201 | 1.540 |
| C4 | 0.160 | -0.201 | -0.214 |
| C5 | -1.167 | 0.291 | 0.381 |
| C6 | -2.391 | -0.351 | -0.286 |
| C7 | -3.721 | 0.122 | 0.308 |
| N8 | -4.851 | -0.502 | -0.391 |
| C9 | 2.645 | -0.279 | -0.083 |
| O10 | 3.321 | 0.120 | -1.008 |
| O11 | 2.890 | -1.455 | 0.545 |
| H12 | 1.929 | 2.061 | -0.650 |
| H13 | 0.745 | 2.373 | 0.463 |
| H14 | 0.196 | 0.025 | -1.289 |
| H15 | 0.210 | -1.294 | -0.112 |
| H16 | -1.179 | 0.077 | 1.460 |
| H17 | -1.241 | 1.383 | 0.280 |
| H18 | -2.394 | -0.135 | -1.362 |
| H19 | -2.323 | -1.445 | -0.189 |
| H20 | -3.717 | -0.067 | 1.397 |
| H21 | -3.810 | 1.208 | 0.177 |
| H22 | -4.865 | -1.508 | -0.236 |
| H23 | -5.738 | -0.134 | -0.059 |
| H24 | 3.655 | -1.862 | 0.104 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| N1 | -1.029 | -0.704 | -0.403 | 0.018 | 0.558 |
| C2 | 0.495 | -0.011 | -0.017 | -0.004 | -0.017 |
| H3 | -0.022 | 0.156 | 0.108 | 0.048 | 0.052 |
| C4 | -0.198 | -0.234 | -0.183 | 0.015 | 0.028 |
| C5 | 0.143 | -0.224 | -0.174 | 0.011 | -0.006 |
| C6 | -0.133 | -0.208 | -0.174 | 0.001 | 0.001 |
| C7 | 0.323 | -0.021 | -0.083 | 0.004 | 0.003 |
| N8 | -0.936 | -0.712 | -0.419 | 0.007 | 0.008 |
| C9 | 0.618 | 0.785 | 0.314 | 0.343 | -0.010 |
| O10 | -0.523 | -0.581 | -0.348 | 0.247 | 0.035 |
| O11 | -0.621 | -0.623 | -0.298 | 0.107 | 0.029 |
| H12 | 0.362 | 0.293 | 0.186 | 0.012 | 0.078 |
| H13 | 0.383 | 0.274 | 0.176 | 0.039 | 0.081 |
| H14 | 0.024 | 0.128 | 0.097 | 0.017 | 0.023 |
| H15 | 0.016 | 0.133 | 0.100 | 0.014 | 0.051 |
| H16 | -0.021 | 0.114 | 0.090 | 0.014 | 0.015 |
| H17 | -0.065 | 0.102 | 0.085 | 0.013 | -0.006 |
| H18 | 0.056 | 0.131 | 0.099 | 0.008 | 0.009 |
| H19 | 0.052 | 0.103 | 0.086 | 0.007 | 0.013 |
| H20 | -0.064 | 0.086 | 0.067 | 0.006 | 0.006 |
| H21 | 0.018 | 0.113 | 0.089 | 0.006 | 0.004 |
| H22 | 0.342 | 0.262 | 0.169 | 0.005 | 0.007 |
| H23 | 0.346 | 0.267 | 0.176 | 0.012 | 0.012 |
| H24 | 0.435 | 0.370 | 0.256 | 0.049 | 0.025 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| N1-C2 | 1.459 | 0.968 | 0.286 |
| C2-H3 | 1.097 | 0.958 | 0.416 |
| C2-C4 | 1.556 | 0.939 | 0.324 |
| C4-C5 | 1.535 | 0.972 | 0.346 |
| C5-C6 | 1.535 | 0.970 | 0.341 |
| C2-C9 | 1.521 | 0.936 | 0.351 |
| N1-H12 | 1.017 | 0.887 | 0.355 |
| N1-H13 | 1.015 | 0.907 | 0.366 |
| C4-H14 | 1.099 | 0.965 | 0.399 |
| C4-H15 | 1.098 | 0.962 | 0.393 |
| C5-H16 | 1.100 | 0.971 | 0.406 |
| C5-H17 | 1.100 | 0.970 | 0.402 |
| C6-C7 | 1.531 | 0.971 | 0.356 |
| C7-N8 | 1.468 | 0.931 | 0.270 |
| C9-O10 | 1.213 | 1.817 | 0.581 |
| C9-O11 | 1.355 | 0.982 | 0.274 |
| O10-O11 | 2.254 | 0.064 | -0.081 |
| C6-H18 | 1.097 | 0.967 | 0.404 |
| C6-H19 | 1.101 | 0.973 | 0.405 |
| C7-H20 | 1.105 | 0.968 | 0.410 |
| C7-H21 | 1.097 | 0.972 | 0.412 |
| N8-H22 | 1.018 | 0.911 | 0.354 |
| N8-H23 | 1.016 | 0.912 | 0.359 |
| O11-H24 | 0.973 | 0.840 | 0.298 |
| Property | Value (Atomic Units) |
| DFTEnergy | -496.7525945720 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 40 |
| NBetaOrbitals | 40 |
| HFEnergy | -494.0169850095 |
| ElectronAffinity | -0,08775795695 |
| Hardness | -0,21103037085 |