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 | -0.144 | 1.600 | 0.413 |
| C2 | -0.451 | 0.326 | -0.223 |
| H3 | -0.298 | 0.415 | -1.304 |
| C4 | 0.527 | -0.762 | 0.271 |
| C5 | 1.928 | -0.490 | -0.277 |
| N6 | 2.950 | -0.561 | 0.627 |
| O7 | 2.118 | -0.282 | -1.470 |
| C8 | -1.891 | -0.130 | 0.016 |
| O9 | -2.638 | 0.332 | 0.855 |
| O10 | -2.257 | -1.140 | -0.809 |
| H11 | -0.447 | 2.378 | -0.166 |
| H12 | -0.641 | 1.680 | 1.298 |
| H13 | 0.515 | -0.801 | 1.367 |
| H14 | 0.221 | -1.745 | -0.106 |
| H15 | 2.774 | -0.532 | 1.619 |
| H16 | 3.876 | -0.319 | 0.302 |
| H17 | -3.171 | -1.385 | -0.583 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| N1 | -0.964 | -0.695 | -0.398 | 0.034 | 0.568 |
| C2 | 0.373 | -0.038 | -0.017 | -0.008 | -0.018 |
| H3 | 0.033 | 0.203 | 0.132 | 0.053 | 0.040 |
| C4 | -0.290 | -0.310 | -0.195 | 0.018 | 0.009 |
| C5 | 0.783 | 0.772 | 0.277 | 0.009 | -0.029 |
| N6 | -0.929 | -0.763 | -0.328 | 0.023 | 0.020 |
| O7 | -0.555 | -0.624 | -0.393 | 0.029 | 0.031 |
| C8 | 0.549 | 0.751 | 0.294 | 0.341 | 0.020 |
| O9 | -0.513 | -0.579 | -0.351 | 0.244 | 0.040 |
| O10 | -0.599 | -0.613 | -0.294 | 0.104 | 0.037 |
| H11 | 0.360 | 0.284 | 0.187 | 0.022 | 0.085 |
| H12 | 0.354 | 0.290 | 0.185 | 0.014 | 0.079 |
| H13 | 0.096 | 0.130 | 0.099 | 0.021 | 0.019 |
| H14 | 0.073 | 0.183 | 0.130 | 0.015 | 0.043 |
| H15 | 0.385 | 0.313 | 0.203 | 0.008 | 0.006 |
| H16 | 0.404 | 0.324 | 0.212 | 0.023 | 0.020 |
| H17 | 0.442 | 0.373 | 0.255 | 0.049 | 0.030 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| N1-C2 | 1.457 | 0.972 | 0.285 |
| C2-H3 | 1.095 | 0.940 | 0.410 |
| C2-C4 | 1.544 | 0.949 | 0.307 |
| C4-C5 | 1.529 | 0.926 | 0.329 |
| C5-N6 | 1.366 | 1.057 | 0.299 |
| C5-O7 | 1.225 | 1.758 | 0.589 |
| C2-C8 | 1.530 | 0.926 | 0.345 |
| N1-H11 | 1.016 | 0.906 | 0.365 |
| N1-H12 | 1.018 | 0.893 | 0.360 |
| C4-H13 | 1.096 | 0.967 | 0.386 |
| C4-H14 | 1.096 | 0.953 | 0.396 |
| N6-O7 | 2.272 | 0.078 | -0.088 |
| C8-O9 | 1.214 | 1.825 | 0.588 |
| C8-O10 | 1.355 | 0.981 | 0.253 |
| O9-O10 | 2.254 | 0.063 | -0.084 |
| N6-H15 | 1.008 | 0.886 | 0.353 |
| N6-H16 | 1.011 | 0.881 | 0.348 |
| O10-H17 | 0.973 | 0.838 | 0.296 |
| Property | Value (Atomic Units) |
| DFTEnergy | -492.1986212485 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 35 |
| NBetaOrbitals | 35 |
| HFEnergy | -489.6708516206 |
| ElectronAffinity | -0,1018523506 |
| Hardness | -0,2156199943 |