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 |
| C1 | 0.761 | -0.795 | -0.012 |
| H2 | 2.790 | -0.477 | -0.132 |
| H3 | 1.877 | 0.874 | -0.407 |
| O4 | -0.483 | 1.257 | -0.354 |
| O5 | -1.602 | -0.626 | 0.187 |
| C6 | -0.474 | 0.078 | -0.071 |
| H7 | -2.353 | -0.017 | 0.083 |
| N8 | 1.953 | 0.024 | 0.146 |
| H9 | 0.655 | -1.493 | 0.826 |
| H10 | 0.730 | -1.406 | -0.934 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| C1 | 0.318 | -0.096 | -0.106 | 0.006 | 0.037 |
| H2 | 0.366 | 0.273 | 0.181 | 0.043 | 0.038 |
| H3 | 0.353 | 0.297 | 0.190 | 0.014 | 0.001 |
| O4 | -0.507 | -0.575 | -0.345 | 0.254 | 0.524 |
| O5 | -0.624 | -0.618 | -0.296 | 0.109 | 0.135 |
| C6 | 0.620 | 0.762 | 0.306 | 0.349 | 0.099 |
| H7 | 0.441 | 0.372 | 0.257 | 0.052 | 0.038 |
| N8 | -0.961 | -0.712 | -0.411 | 0.022 | 0.022 |
| H9 | 0.034 | 0.161 | 0.120 | 0.063 | 0.053 |
| H10 | -0.040 | 0.135 | 0.103 | 0.088 | 0.053 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| O4-O5 | 2.256 | 0.065 | -0.080 |
| C1-C6 | 1.514 | 0.948 | 0.356 |
| O4-C6 | 1.213 | 1.823 | 0.585 |
| O5-C6 | 1.354 | 0.989 | 0.276 |
| O5-H7 | 0.973 | 0.839 | 0.297 |
| C1-N8 | 1.455 | 0.946 | 0.259 |
| H2-N8 | 1.014 | 0.908 | 0.359 |
| H3-N8 | 1.017 | 0.886 | 0.357 |
| C1-H9 | 1.096 | 0.954 | 0.406 |
| C1-H10 | 1.106 | 0.948 | 0.393 |
| Property | Value (Atomic Units) |
| DFTEnergy | -284.2860516536 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 20 |
| NBetaOrbitals | 20 |
| HFEnergy | -282.8415171418 |
| ElectronAffinity | -0,1106252944 |
| Hardness | -0,2377907693 |