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 | 2.605 | 0.248 | 0.098 |
| C2 | 1.129 | -1.764 | -0.326 |
| H3 | -0.137 | 2.165 | -0.711 |
| H4 | -0.452 | 2.399 | 0.880 |
| O5 | -1.829 | 0.192 | -1.056 |
| O6 | -1.817 | -0.911 | 0.908 |
| C7 | -1.268 | -0.081 | -0.014 |
| H8 | -2.670 | -1.216 | 0.552 |
| C9 | 0.096 | 0.468 | 0.412 |
| C10 | 1.230 | -0.232 | -0.389 |
| N11 | 0.165 | 1.919 | 0.230 |
| H12 | 0.233 | 0.249 | 1.477 |
| H13 | 1.103 | 0.076 | -1.437 |
| H14 | 2.791 | -0.084 | 1.128 |
| H15 | 3.397 | -0.170 | -0.533 |
| H16 | 2.674 | 1.337 | 0.076 |
| H17 | 1.956 | -2.219 | -0.883 |
| H18 | 1.187 | -2.124 | 0.709 |
| H19 | 0.197 | -2.141 | -0.760 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| C1 | -0.222 | -0.323 | -0.289 | 0.013 | 0.002 |
| C2 | -0.284 | -0.336 | -0.298 | -0.004 | 0.010 |
| H3 | 0.340 | 0.288 | 0.184 | 0.017 | 0.080 |
| H4 | 0.348 | 0.275 | 0.181 | 0.025 | 0.084 |
| O5 | -0.523 | -0.587 | -0.357 | 0.245 | 0.056 |
| O6 | -0.624 | -0.620 | -0.298 | 0.107 | 0.036 |
| C7 | 0.533 | 0.758 | 0.294 | 0.333 | 0.013 |
| H8 | 0.450 | 0.368 | 0.253 | 0.050 | 0.029 |
| C9 | 0.381 | -0.005 | -0.022 | -0.002 | -0.013 |
| C10 | 0.219 | -0.130 | -0.071 | 0.008 | -0.006 |
| N11 | -0.937 | -0.693 | -0.394 | 0.047 | 0.551 |
| H12 | 0.007 | 0.155 | 0.107 | 0.040 | 0.042 |
| H13 | -0.023 | 0.130 | 0.096 | 0.014 | 0.015 |
| H14 | 0.037 | 0.103 | 0.093 | 0.017 | 0.022 |
| H15 | 0.055 | 0.110 | 0.100 | 0.030 | 0.037 |
| H16 | 0.056 | 0.151 | 0.113 | 0.014 | -0.018 |
| H17 | 0.070 | 0.121 | 0.107 | 0.037 | 0.029 |
| H18 | 0.055 | 0.117 | 0.099 | 0.016 | 0.016 |
| H19 | 0.062 | 0.120 | 0.102 | -0.010 | 0.015 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| O5-O6 | 2.253 | 0.060 | -0.084 |
| O5-C7 | 1.215 | 1.808 | 0.573 |
| C1-C10 | 1.535 | 0.976 | 0.351 |
| C2-C10 | 1.537 | 0.971 | 0.343 |
| H3-N11 | 1.018 | 0.894 | 0.357 |
| H4-N11 | 1.017 | 0.908 | 0.362 |
| C1-H14 | 1.098 | 0.973 | 0.397 |
| C1-H15 | 1.096 | 0.975 | 0.402 |
| C1-H16 | 1.092 | 0.966 | 0.406 |
| C2-H17 | 1.095 | 0.974 | 0.402 |
| C2-H18 | 1.097 | 0.970 | 0.397 |
| C2-H19 | 1.095 | 0.970 | 0.400 |
| O6-C7 | 1.357 | 0.972 | 0.252 |
| O6-H8 | 0.974 | 0.841 | 0.295 |
| C7-C9 | 1.531 | 0.907 | 0.336 |
| C9-C10 | 1.555 | 0.962 | 0.342 |
| C9-N11 | 1.464 | 0.971 | 0.295 |
| C9-H12 | 1.096 | 0.958 | 0.410 |
| C10-H13 | 1.100 | 0.963 | 0.415 |
| Property | Value (Atomic Units) |
| DFTEnergy | -402.1524573442 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 32 |
| NBetaOrbitals | 32 |
| HFEnergy | -399.9563809894 |
| ElectronAffinity | -0,09510685695 |
| Hardness | -0,21363925955 |