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 | -2.266 | -1.379 | -0.287 |
| C2 | -3.256 | 0.451 | 0.226 |
| C3 | 0.166 | -0.452 | -0.677 |
| H4 | -1.459 | 1.645 | 0.132 |
| H5 | 1.198 | 2.185 | 1.132 |
| H6 | 1.248 | 2.146 | -0.492 |
| C7 | -1.290 | -0.406 | -0.330 |
| O8 | 3.330 | 0.756 | -0.437 |
| O9 | 2.866 | -1.291 | 0.390 |
| C10 | 2.537 | -0.021 | 0.055 |
| H11 | 3.800 | -1.427 | 0.154 |
| C12 | 1.068 | 0.292 | 0.345 |
| N13 | 0.789 | 1.730 | 0.318 |
| N14 | -3.486 | -0.836 | 0.058 |
| N15 | -1.947 | 0.766 | -0.006 |
| H16 | 0.835 | -0.091 | 1.345 |
| H17 | 0.473 | -1.500 | -0.739 |
| H18 | 0.346 | -0.007 | -1.667 |
| H19 | -2.157 | -2.436 | -0.490 |
| H20 | -3.990 | 1.192 | 0.514 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| C1 | 0.140 | -0.013 | -0.115 | 0.043 | 0.044 |
| C2 | 0.234 | 0.324 | 0.005 | 0.035 | 0.116 |
| C3 | -0.108 | -0.238 | -0.162 | 0.023 | 0.002 |
| H4 | 0.171 | 0.352 | 0.217 | 0.005 | 0.037 |
| H5 | 0.278 | 0.287 | 0.187 | 0.017 | 0.016 |
| H6 | 0.291 | 0.298 | 0.190 | 0.013 | 0.012 |
| C7 | -0.148 | 0.224 | -0.010 | -0.032 | 0.085 |
| O8 | -0.510 | -0.575 | -0.348 | 0.244 | 0.029 |
| O9 | -0.584 | -0.614 | -0.293 | 0.106 | 0.004 |
| C10 | 0.541 | 0.754 | 0.295 | 0.338 | -0.001 |
| H11 | 0.439 | 0.375 | 0.257 | 0.048 | 0.012 |
| C12 | 0.299 | -0.036 | -0.023 | -0.008 | 0.003 |
| N13 | -0.688 | -0.716 | -0.397 | 0.030 | -0.007 |
| N14 | -0.545 | -0.540 | -0.240 | 0.024 | 0.407 |
| N15 | -0.125 | -0.675 | -0.149 | -0.002 | 0.076 |
| H16 | 0.029 | 0.177 | 0.121 | 0.056 | 0.005 |
| H17 | 0.057 | 0.167 | 0.121 | 0.012 | 0.021 |
| H18 | 0.082 | 0.145 | 0.107 | 0.015 | 0.029 |
| H19 | 0.079 | 0.144 | 0.112 | 0.014 | 0.053 |
| H20 | 0.067 | 0.161 | 0.124 | 0.019 | 0.057 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| C1-C7 | 1.379 | 1.648 | 0.654 |
| C2-C7 | 2.216 | 0.055 | -0.106 |
| C3-C7 | 1.497 | 0.978 | 0.329 |
| C3-C12 | 1.554 | 0.941 | 0.316 |
| H4-N13 | 2.257 | 0.074 | 0.023 |
| H5-N13 | 1.018 | 0.903 | 0.362 |
| C1-N14 | 1.379 | 1.229 | 0.440 |
| C2-N14 | 1.319 | 1.595 | 0.569 |
| C1-N15 | 2.186 | 0.053 | -0.083 |
| C2-N15 | 1.366 | 1.118 | 0.363 |
| H4-N15 | 1.015 | 0.835 | 0.340 |
| C3-H17 | 1.094 | 0.965 | 0.412 |
| C3-H18 | 1.101 | 0.958 | 0.406 |
| C1-H19 | 1.082 | 0.967 | 0.409 |
| C2-H20 | 1.081 | 0.963 | 0.416 |
| O8-O9 | 2.256 | 0.064 | -0.083 |
| O8-C10 | 1.214 | 1.832 | 0.592 |
| O9-C10 | 1.354 | 0.981 | 0.255 |
| O9-H11 | 0.973 | 0.837 | 0.297 |
| C10-C12 | 1.530 | 0.927 | 0.347 |
| H6-N13 | 1.020 | 0.889 | 0.355 |
| C7-N15 | 1.382 | 1.041 | 0.332 |
| C12-N13 | 1.465 | 0.953 | 0.272 |
| N14-N15 | 2.222 | 0.074 | -0.101 |
| C12-H16 | 1.096 | 0.952 | 0.406 |
| Property | Value (Atomic Units) |
| DFTEnergy | -548.4831127993 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 41 |
| NBetaOrbitals | 41 |
| HFEnergy | -545.5528459041 |
| ElectronAffinity | -0,10151997275 |
| Hardness | -0,20473477255 |