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 | -0.505 | 1.754 | -0.630 |
| C2 | -0.544 | 0.311 | -0.431 |
| H3 | -0.409 | -0.178 | -1.402 |
| C4 | 0.590 | -0.143 | 0.521 |
| C5 | 2.018 | 0.148 | 0.015 |
| C6 | 3.033 | -0.160 | 1.129 |
| C7 | 2.359 | -0.635 | -1.262 |
| C8 | -1.880 | -0.183 | 0.131 |
| O9 | -2.683 | 0.498 | 0.737 |
| O10 | -2.080 | -1.505 | -0.104 |
| H11 | -1.163 | 2.036 | -1.353 |
| H12 | -0.796 | 2.229 | 0.223 |
| H13 | 0.441 | 0.365 | 1.484 |
| H14 | 0.484 | -1.219 | 0.711 |
| H15 | 2.073 | 1.219 | -0.217 |
| H16 | 2.832 | 0.431 | 2.030 |
| H17 | 3.000 | -1.221 | 1.412 |
| H18 | 4.055 | 0.064 | 0.802 |
| H19 | 1.707 | -0.366 | -2.099 |
| H20 | 3.389 | -0.431 | -1.575 |
| H21 | 2.271 | -1.717 | -1.097 |
| H22 | -2.926 | -1.749 | 0.309 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| N1 | -0.882 | -0.681 | -0.395 | 0.037 | 0.560 |
| C2 | 0.308 | -0.029 | -0.026 | -0.007 | -0.015 |
| H3 | 0.022 | 0.158 | 0.112 | 0.050 | 0.042 |
| C4 | -0.114 | -0.214 | -0.176 | 0.012 | -0.001 |
| C5 | 0.476 | -0.125 | -0.070 | 0.010 | -0.009 |
| C6 | -0.339 | -0.324 | -0.291 | 0.005 | 0.007 |
| C7 | -0.425 | -0.326 | -0.293 | 0.000 | 0.000 |
| C8 | 0.565 | 0.749 | 0.296 | 0.341 | 0.021 |
| O9 | -0.519 | -0.581 | -0.353 | 0.246 | 0.042 |
| O10 | -0.606 | -0.619 | -0.303 | 0.107 | 0.038 |
| H11 | 0.329 | 0.275 | 0.181 | 0.019 | 0.085 |
| H12 | 0.334 | 0.284 | 0.184 | 0.016 | 0.081 |
| H13 | 0.028 | 0.121 | 0.097 | 0.016 | 0.017 |
| H14 | 0.003 | 0.133 | 0.099 | 0.013 | 0.038 |
| H15 | -0.085 | 0.146 | 0.101 | 0.012 | -0.020 |
| H16 | 0.060 | 0.111 | 0.099 | 0.008 | 0.010 |
| H17 | 0.066 | 0.105 | 0.092 | 0.010 | 0.017 |
| H18 | 0.076 | 0.113 | 0.098 | 0.024 | 0.022 |
| H19 | 0.092 | 0.112 | 0.100 | -0.003 | -0.008 |
| H20 | 0.095 | 0.114 | 0.099 | 0.025 | 0.024 |
| H21 | 0.083 | 0.106 | 0.092 | 0.009 | 0.019 |
| H22 | 0.435 | 0.370 | 0.254 | 0.049 | 0.029 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| N1-C2 | 1.457 | 0.976 | 0.295 |
| C2-H3 | 1.095 | 0.956 | 0.413 |
| C2-C4 | 1.548 | 0.955 | 0.328 |
| C4-C5 | 1.543 | 0.968 | 0.349 |
| C5-C6 | 1.538 | 0.975 | 0.356 |
| C5-C7 | 1.537 | 0.972 | 0.348 |
| C2-C8 | 1.531 | 0.920 | 0.348 |
| N1-H11 | 1.017 | 0.909 | 0.364 |
| N1-H12 | 1.018 | 0.897 | 0.358 |
| C4-H13 | 1.099 | 0.969 | 0.405 |
| C4-H14 | 1.098 | 0.964 | 0.403 |
| C5-H15 | 1.097 | 0.963 | 0.423 |
| C8-O9 | 1.214 | 1.829 | 0.592 |
| C8-O10 | 1.358 | 0.971 | 0.246 |
| O9-O10 | 2.254 | 0.062 | -0.084 |
| C6-H16 | 1.096 | 0.976 | 0.402 |
| C6-H17 | 1.098 | 0.972 | 0.395 |
| C6-H18 | 1.096 | 0.976 | 0.403 |
| C7-H19 | 1.095 | 0.976 | 0.402 |
| C7-H20 | 1.096 | 0.976 | 0.404 |
| C7-H21 | 1.098 | 0.972 | 0.395 |
| O10-H22 | 0.973 | 0.840 | 0.295 |
| Property | Value (Atomic Units) |
| DFTEnergy | -441.4407866538 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 36 |
| NBetaOrbitals | 36 |
| HFEnergy | -438.9956287334 |
| ElectronAffinity | -0,0941256870 |
| Hardness | -0,2153505943 |