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 | 1.328 | 0.966 | 0.595 |
| C2 | 1.230 | -1.399 | 0.183 |
| C3 | 2.696 | 0.961 | 0.313 |
| C4 | 2.595 | -1.421 | -0.104 |
| C5 | -0.917 | -0.213 | 0.816 |
| H6 | -1.889 | 1.908 | -1.599 |
| H7 | -2.195 | 2.205 | -0.023 |
| H8 | 5.072 | 0.571 | -0.252 |
| C9 | 0.570 | -0.211 | 0.535 |
| C10 | 3.332 | -0.235 | -0.039 |
| O11 | -4.102 | 0.635 | 0.235 |
| O12 | -3.476 | -1.453 | -0.340 |
| O13 | 4.672 | -0.306 | -0.327 |
| C14 | -3.238 | -0.132 | -0.139 |
| H15 | -4.409 | -1.618 | -0.118 |
| C16 | -1.779 | 0.244 | -0.401 |
| N17 | -1.603 | 1.668 | -0.654 |
| H18 | -1.444 | -0.317 | -1.280 |
| H19 | -1.230 | -1.221 | 1.108 |
| H20 | -1.153 | 0.453 | 1.656 |
| H21 | 0.842 | 1.902 | 0.851 |
| H22 | 0.669 | -2.329 | 0.135 |
| H23 | 3.265 | 1.887 | 0.367 |
| H24 | 3.099 | -2.344 | -0.370 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| C1 | -0.180 | -0.105 | -0.081 | 0.160 | 0.085 |
| C2 | -0.196 | -0.142 | -0.099 | 0.157 | 0.023 |
| C3 | -0.200 | -0.220 | -0.181 | 0.173 | 0.045 |
| C4 | -0.136 | -0.181 | -0.153 | 0.182 | 0.113 |
| C5 | -0.005 | -0.236 | -0.165 | -0.003 | -0.005 |
| H6 | 0.332 | 0.277 | 0.180 | 0.015 | 0.015 |
| H7 | 0.347 | 0.289 | 0.187 | 0.011 | 0.011 |
| H8 | 0.410 | 0.354 | 0.240 | 0.020 | 0.035 |
| C9 | 0.081 | -0.038 | -0.041 | -0.014 | 0.140 |
| C10 | 0.318 | 0.386 | 0.149 | -0.016 | 0.157 |
| O11 | -0.517 | -0.581 | -0.353 | 0.027 | 0.030 |
| O12 | -0.603 | -0.618 | -0.300 | 0.002 | 0.004 |
| O13 | -0.570 | -0.671 | -0.319 | 0.032 | 0.117 |
| C14 | 0.522 | 0.746 | 0.295 | 0.000 | 0.000 |
| H15 | 0.442 | 0.371 | 0.254 | 0.012 | 0.012 |
| C16 | 0.434 | -0.013 | -0.024 | 0.002 | 0.006 |
| N17 | -0.927 | -0.689 | -0.394 | -0.011 | -0.008 |
| H18 | -0.018 | 0.165 | 0.118 | 0.001 | 0.004 |
| H19 | -0.006 | 0.146 | 0.108 | 0.016 | 0.022 |
| H20 | 0.015 | 0.137 | 0.107 | 0.020 | 0.024 |
| H21 | 0.129 | 0.165 | 0.122 | 0.052 | 0.042 |
| H22 | 0.108 | 0.150 | 0.114 | 0.053 | 0.039 |
| H23 | 0.099 | 0.141 | 0.110 | 0.054 | 0.043 |
| H24 | 0.121 | 0.166 | 0.124 | 0.054 | 0.045 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| C1-C3 | 1.397 | 1.432 | 0.506 |
| C2-C3 | 2.781 | 0.087 | -0.034 |
| C1-C4 | 2.791 | 0.091 | -0.033 |
| C2-C4 | 1.395 | 1.449 | 0.541 |
| C1-C9 | 1.402 | 1.453 | 0.569 |
| C2-C9 | 1.404 | 1.435 | 0.563 |
| C5-C9 | 1.513 | 0.986 | 0.342 |
| C3-C10 | 1.399 | 1.405 | 0.548 |
| C4-C10 | 1.398 | 1.418 | 0.572 |
| C5-C16 | 1.560 | 0.930 | 0.313 |
| C5-H19 | 1.095 | 0.972 | 0.415 |
| C5-H20 | 1.097 | 0.968 | 0.407 |
| C1-H21 | 1.085 | 0.951 | 0.388 |
| C2-H22 | 1.088 | 0.959 | 0.391 |
| C3-H23 | 1.089 | 0.959 | 0.388 |
| C4-H24 | 1.086 | 0.954 | 0.389 |
| C9-C10 | 2.821 | 0.084 | -0.024 |
| H8-O13 | 0.966 | 0.865 | 0.318 |
| C10-O13 | 1.373 | 0.872 | 0.250 |
| H6-N17 | 1.016 | 0.908 | 0.364 |
| H7-N17 | 1.019 | 0.893 | 0.358 |
| O11-O12 | 2.254 | 0.062 | -0.084 |
| O11-C14 | 1.214 | 1.825 | 0.586 |
| O12-C14 | 1.357 | 0.973 | 0.246 |
| O12-H15 | 0.973 | 0.839 | 0.295 |
| C14-C16 | 1.530 | 0.916 | 0.337 |
| C16-N17 | 1.456 | 0.978 | 0.296 |
| C16-H18 | 1.095 | 0.957 | 0.409 |
| Property | Value (Atomic Units) |
| DFTEnergy | -629.6765157308 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 48 |
| NBetaOrbitals | 48 |
| HFEnergy | -626.2930529063 |
| ElectronAffinity | -0,07717680045 |
| Hardness | -0,17791125965 |