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 | 0.387 | 1.657 | -0.045 |
| C2 | 0.441 | 0.233 | 0.236 |
| H3 | 0.316 | 0.089 | 1.314 |
| C4 | -0.609 | -0.652 | -0.488 |
| C5 | -2.026 | -0.335 | -0.066 |
| O6 | -2.360 | 0.507 | 0.743 |
| O7 | -2.923 | -1.120 | -0.710 |
| C8 | 1.818 | -0.288 | -0.154 |
| O9 | 2.491 | 0.139 | -1.067 |
| O10 | 2.198 | -1.339 | 0.612 |
| H11 | 0.650 | 1.860 | -1.006 |
| H12 | -0.534 | 2.030 | 0.158 |
| H13 | -0.536 | -0.522 | -1.575 |
| H14 | -0.435 | -1.718 | -0.289 |
| H15 | -3.809 | -0.868 | -0.395 |
| H16 | 3.060 | -1.645 | 0.278 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| N1 | -0.936 | -0.704 | -0.394 | 0.024 | 0.567 |
| C2 | 0.257 | -0.005 | -0.009 | -0.008 | -0.017 |
| H3 | 0.072 | 0.182 | 0.121 | 0.012 | 0.049 |
| C4 | -0.313 | -0.340 | -0.210 | -0.009 | 0.032 |
| C5 | 0.698 | 0.776 | 0.314 | 0.351 | -0.002 |
| O6 | -0.524 | -0.577 | -0.349 | 0.248 | 0.009 |
| O7 | -0.564 | -0.617 | -0.292 | 0.106 | 0.027 |
| C8 | 0.647 | 0.781 | 0.311 | -0.001 | -0.009 |
| O9 | -0.508 | -0.572 | -0.340 | 0.040 | 0.037 |
| O10 | -0.614 | -0.621 | -0.296 | 0.008 | 0.029 |
| H11 | 0.354 | 0.286 | 0.183 | 0.017 | 0.081 |
| H12 | 0.376 | 0.301 | 0.188 | -0.003 | 0.077 |
| H13 | 0.107 | 0.179 | 0.127 | 0.073 | 0.024 |
| H14 | 0.104 | 0.184 | 0.132 | 0.071 | 0.051 |
| H15 | 0.409 | 0.374 | 0.257 | 0.049 | 0.021 |
| H16 | 0.434 | 0.373 | 0.257 | 0.019 | 0.026 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| N1-C2 | 1.452 | 0.985 | 0.294 |
| C2-H3 | 1.095 | 0.953 | 0.418 |
| C2-C4 | 1.552 | 0.918 | 0.279 |
| C4-C5 | 1.513 | 0.961 | 0.359 |
| C5-O6 | 1.214 | 1.800 | 0.571 |
| C5-O7 | 1.354 | 0.997 | 0.290 |
| C2-C8 | 1.524 | 0.929 | 0.341 |
| N1-H11 | 1.016 | 0.891 | 0.355 |
| N1-H12 | 1.015 | 0.889 | 0.365 |
| C4-H13 | 1.098 | 0.947 | 0.387 |
| C4-H14 | 1.098 | 0.942 | 0.380 |
| O6-O7 | 2.253 | 0.069 | -0.079 |
| C8-O9 | 1.212 | 1.829 | 0.582 |
| C8-O10 | 1.355 | 0.983 | 0.273 |
| O9-O10 | 2.256 | 0.065 | -0.081 |
| O7-H15 | 0.973 | 0.837 | 0.298 |
| O10-H16 | 0.973 | 0.839 | 0.298 |
| Property | Value (Atomic Units) |
| DFTEnergy | -512.0637547207 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 35 |
| NBetaOrbitals | 35 |
| HFEnergy | -509.5008315209 |
| ElectronAffinity | -0,09757527755 |
| Hardness | -0,20663926295 |