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 | 0.117 | -0.226 | 0.052 |
| C2 | 1.404 | 0.434 | -0.443 |
| H3 | -1.873 | 2.468 | -0.254 |
| H4 | -1.311 | 1.874 | 1.154 |
| H5 | 3.876 | 1.151 | -0.869 |
| H6 | 4.703 | -0.085 | 0.026 |
| O7 | -3.126 | 0.028 | 0.925 |
| O8 | 2.633 | -1.232 | 0.827 |
| O9 | -2.586 | -1.313 | -0.806 |
| C10 | -2.389 | -0.239 | -0.001 |
| C11 | 2.660 | -0.254 | 0.087 |
| H12 | -3.368 | -1.788 | -0.474 |
| C13 | -1.140 | 0.556 | -0.394 |
| N14 | -1.128 | 1.908 | 0.153 |
| N15 | 3.841 | 0.296 | -0.337 |
| H16 | -1.137 | 0.628 | -1.490 |
| H17 | 0.059 | -1.255 | -0.312 |
| H18 | 0.133 | -0.283 | 1.147 |
| H19 | 1.441 | 0.424 | -1.542 |
| H20 | 1.416 | 1.489 | -0.145 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| C1 | 0.029 | -0.213 | -0.161 | 0.015 | -0.019 |
| C2 | -0.213 | -0.327 | -0.201 | 0.012 | 0.032 |
| H3 | 0.320 | 0.278 | 0.182 | 0.018 | 0.018 |
| H4 | 0.328 | 0.288 | 0.183 | 0.016 | 0.008 |
| H5 | 0.389 | 0.312 | 0.203 | 0.006 | 0.055 |
| H6 | 0.404 | 0.324 | 0.212 | 0.016 | 0.035 |
| O7 | -0.513 | -0.577 | -0.349 | 0.246 | 0.029 |
| O8 | -0.561 | -0.620 | -0.391 | 0.012 | 0.530 |
| O9 | -0.609 | -0.618 | -0.299 | 0.106 | 0.003 |
| C10 | 0.524 | 0.752 | 0.294 | 0.343 | -0.004 |
| C11 | 0.767 | 0.743 | 0.270 | 0.003 | 0.064 |
| H12 | 0.447 | 0.372 | 0.257 | 0.049 | 0.012 |
| C13 | 0.376 | -0.035 | -0.024 | -0.009 | 0.008 |
| N14 | -0.873 | -0.687 | -0.394 | 0.036 | -0.001 |
| N15 | -0.946 | -0.771 | -0.344 | 0.016 | 0.114 |
| H16 | 0.005 | 0.153 | 0.108 | 0.057 | 0.012 |
| H17 | 0.000 | 0.161 | 0.115 | 0.014 | 0.008 |
| H18 | 0.023 | 0.150 | 0.109 | 0.018 | 0.004 |
| H19 | 0.052 | 0.140 | 0.107 | 0.014 | 0.048 |
| H20 | 0.050 | 0.175 | 0.123 | 0.013 | 0.046 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| C1-C2 | 1.529 | 0.967 | 0.319 |
| C2-C11 | 1.527 | 0.946 | 0.347 |
| C1-C13 | 1.546 | 0.948 | 0.316 |
| H3-N14 | 1.017 | 0.908 | 0.364 |
| H4-N14 | 1.019 | 0.895 | 0.358 |
| H5-N15 | 1.008 | 0.889 | 0.357 |
| C1-H17 | 1.094 | 0.963 | 0.413 |
| C1-H18 | 1.096 | 0.963 | 0.411 |
| C2-H19 | 1.099 | 0.961 | 0.391 |
| C2-H20 | 1.097 | 0.947 | 0.394 |
| O7-O9 | 2.255 | 0.063 | -0.084 |
| O7-C10 | 1.213 | 1.834 | 0.595 |
| O9-C10 | 1.356 | 0.974 | 0.248 |
| O8-C11 | 1.226 | 1.769 | 0.598 |
| O9-H12 | 0.973 | 0.839 | 0.296 |
| C10-C13 | 1.532 | 0.924 | 0.351 |
| H6-N15 | 1.010 | 0.880 | 0.347 |
| O8-N15 | 2.269 | 0.082 | -0.089 |
| C13-N14 | 1.458 | 0.972 | 0.287 |
| C11-N15 | 1.370 | 1.048 | 0.303 |
| C13-H16 | 1.098 | 0.958 | 0.409 |
| Property | Value (Atomic Units) |
| DFTEnergy | -531.4866347213 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 39 |
| NBetaOrbitals | 39 |
| HFEnergy | -528.7096227866 |
| ElectronAffinity | -0,0896918368 |
| Hardness | -0,2090943470 |