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 | -2.311 | -1.400 | -0.387 |
| C2 | -3.172 | 0.561 | 0.234 |
| C3 | 0.180 | -0.582 | -0.628 |
| H4 | -1.219 | 1.516 | 0.225 |
| H5 | 1.025 | 2.158 | 1.128 |
| H6 | 1.096 | 2.119 | -0.490 |
| C7 | -1.287 | -0.492 | -0.329 |
| O8 | 3.220 | 0.918 | -0.495 |
| O9 | 2.948 | -1.182 | 0.310 |
| C10 | 2.531 | 0.060 | 0.006 |
| H11 | 3.888 | -1.267 | 0.066 |
| C12 | 1.047 | 0.253 | 0.354 |
| N13 | 0.651 | 1.671 | 0.314 |
| N14 | -3.466 | -0.718 | -0.037 |
| N15 | -1.861 | 0.710 | 0.056 |
| H16 | 0.889 | -0.126 | 1.370 |
| H17 | 0.493 | -1.628 | -0.598 |
| H18 | 0.359 | -0.222 | -1.650 |
| H19 | -2.320 | -2.448 | -0.645 |
| H20 | -3.873 | 1.323 | 0.541 |
| H21 | -4.395 | -1.119 | 0.009 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| C1 | -0.129 | 0.063 | -0.061 | 0.074 | 0.053 |
| C2 | 0.055 | 0.462 | 0.120 | 0.283 | 0.044 |
| C3 | -0.076 | -0.250 | -0.163 | 0.000 | 0.012 |
| H4 | 0.181 | 0.428 | 0.251 | 0.035 | -0.015 |
| H5 | 0.307 | 0.321 | 0.204 | 0.018 | 0.078 |
| H6 | 0.297 | 0.329 | 0.206 | 0.014 | 0.073 |
| C7 | 0.062 | 0.239 | 0.050 | 0.029 | -0.032 |
| O8 | -0.469 | -0.542 | -0.317 | 0.027 | 0.039 |
| O9 | -0.581 | -0.610 | -0.280 | 0.006 | 0.037 |
| C10 | 0.533 | 0.770 | 0.292 | 0.001 | 0.023 |
| H11 | 0.466 | 0.395 | 0.270 | 0.013 | 0.028 |
| C12 | 0.309 | -0.044 | -0.021 | 0.000 | -0.012 |
| N13 | -0.673 | -0.770 | -0.389 | -0.010 | 0.505 |
| N14 | -0.244 | -0.633 | -0.068 | 0.148 | 0.030 |
| N15 | -0.019 | -0.654 | -0.079 | 0.136 | -0.017 |
| H16 | 0.021 | 0.193 | 0.127 | 0.006 | 0.040 |
| H17 | 0.074 | 0.204 | 0.141 | 0.023 | 0.035 |
| H18 | 0.083 | 0.191 | 0.131 | 0.025 | 0.017 |
| H19 | 0.217 | 0.251 | 0.160 | 0.049 | 0.022 |
| H20 | 0.203 | 0.273 | 0.178 | 0.071 | 0.021 |
| H21 | 0.386 | 0.386 | 0.251 | 0.054 | 0.020 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| C1-C2 | 2.230 | 0.069 | -0.107 |
| C1-C7 | 1.370 | 1.732 | 0.698 |
| C3-C7 | 1.500 | 0.959 | 0.310 |
| C3-C12 | 1.554 | 0.943 | 0.315 |
| H4-N13 | 1.878 | 0.111 | 0.063 |
| H5-N13 | 1.019 | 0.886 | 0.359 |
| C1-N14 | 1.386 | 1.014 | 0.313 |
| C2-N14 | 1.340 | 1.267 | 0.437 |
| C2-N15 | 1.331 | 1.303 | 0.440 |
| H4-N15 | 1.045 | 0.729 | 0.296 |
| C3-H17 | 1.093 | 0.951 | 0.412 |
| C3-H18 | 1.099 | 0.948 | 0.414 |
| C1-H19 | 1.079 | 0.921 | 0.391 |
| C2-H20 | 1.080 | 0.919 | 0.398 |
| O8-O9 | 2.265 | 0.072 | -0.077 |
| O8-C10 | 1.209 | 1.856 | 0.601 |
| O9-C10 | 1.345 | 1.000 | 0.269 |
| O9-H11 | 0.975 | 0.824 | 0.299 |
| C10-C12 | 1.536 | 0.934 | 0.358 |
| H6-N13 | 1.022 | 0.870 | 0.352 |
| C7-N15 | 1.387 | 1.050 | 0.340 |
| C12-N13 | 1.473 | 0.926 | 0.240 |
| N14-N15 | 2.150 | 0.056 | -0.097 |
| C12-H16 | 1.096 | 0.948 | 0.408 |
| N14-H21 | 1.013 | 0.841 | 0.353 |
| Property | Value (Atomic Units) |
| DFTEnergy | -548.8821113671 |
| Charge | 1 |
| Multiplicity | 1 |
| NAlphaOrbitals | 41 |
| NBetaOrbitals | 41 |
| HFEnergy | -545.9514558929 |
| ElectronAffinity | -0,27804100725 |
| Hardness | -0,19811345235 |