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 | 1.616 | 1.434 | 0.267 |
| C2 | 0.620 | -2.082 | 0.239 |
| C3 | 3.766 | -0.358 | -0.281 |
| C4 | 2.908 | 1.903 | 0.052 |
| C5 | 3.974 | 1.016 | -0.220 |
| C6 | -1.202 | -0.380 | 0.765 |
| H7 | 2.515 | -2.951 | -0.201 |
| H8 | -1.980 | 2.045 | -1.435 |
| H9 | -2.184 | 2.227 | 0.174 |
| C10 | 0.203 | -0.781 | 0.408 |
| O11 | -4.272 | 0.870 | 0.328 |
| O12 | -3.902 | -1.207 | -0.465 |
| C13 | -3.507 | 0.050 | -0.136 |
| H14 | -4.846 | -1.282 | -0.241 |
| C15 | -2.015 | 0.277 | -0.393 |
| N16 | -1.681 | 1.689 | -0.530 |
| C17 | 1.374 | 0.047 | 0.220 |
| C18 | 2.465 | -0.825 | -0.056 |
| N19 | 1.973 | -2.116 | -0.045 |
| H20 | 0.794 | 2.120 | 0.438 |
| H21 | -1.734 | -1.274 | 1.110 |
| H22 | -1.202 | 0.328 | 1.605 |
| H23 | 0.050 | -2.998 | 0.312 |
| H24 | 4.585 | -1.042 | -0.492 |
| H25 | 3.104 | 2.971 | 0.086 |
| H26 | -1.758 | -0.242 | -1.322 |
| H27 | 4.971 | 1.414 | -0.388 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| C1 | -0.262 | -0.113 | -0.097 | 0.151 | 0.049 |
| C2 | -0.111 | 0.100 | -0.058 | 0.131 | 0.205 |
| C3 | -0.202 | -0.158 | -0.156 | 0.167 | 0.052 |
| C4 | -0.107 | -0.181 | -0.145 | -0.005 | 0.042 |
| C5 | -0.105 | -0.154 | -0.110 | 0.130 | 0.076 |
| C6 | 0.109 | -0.221 | -0.159 | -0.003 | -0.010 |
| H7 | 0.358 | 0.315 | 0.209 | 0.026 | 0.033 |
| H8 | 0.315 | 0.277 | 0.181 | 0.012 | 0.015 |
| H9 | 0.329 | 0.289 | 0.187 | 0.009 | 0.011 |
| C10 | -0.207 | -0.056 | -0.075 | 0.033 | 0.144 |
| O11 | -0.521 | -0.581 | -0.353 | 0.024 | 0.032 |
| O12 | -0.609 | -0.619 | -0.301 | 0.003 | 0.003 |
| C13 | 0.557 | 0.741 | 0.293 | 0.001 | -0.001 |
| H14 | 0.438 | 0.370 | 0.253 | 0.011 | 0.013 |
| C15 | 0.328 | -0.014 | -0.023 | 0.002 | 0.008 |
| N16 | -0.856 | -0.687 | -0.392 | -0.013 | -0.002 |
| C17 | 0.264 | -0.073 | -0.045 | 0.065 | 0.019 |
| C18 | 0.111 | 0.307 | 0.058 | -0.030 | 0.038 |
| N19 | -0.413 | -0.761 | -0.177 | 0.034 | 0.053 |
| H20 | 0.133 | 0.176 | 0.125 | 0.042 | 0.024 |
| H21 | -0.014 | 0.140 | 0.108 | 0.018 | 0.018 |
| H22 | 0.000 | 0.140 | 0.109 | 0.013 | 0.031 |
| H23 | 0.156 | 0.167 | 0.120 | 0.044 | 0.050 |
| H24 | 0.118 | 0.145 | 0.112 | 0.048 | 0.030 |
| H25 | 0.093 | 0.139 | 0.108 | 0.038 | 0.031 |
| H26 | 0.008 | 0.168 | 0.118 | 0.002 | 0.003 |
| H27 | 0.092 | 0.142 | 0.111 | 0.048 | 0.033 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| C1-C3 | 2.852 | 0.090 | -0.037 |
| C1-C4 | 1.391 | 1.507 | 0.553 |
| C3-C5 | 1.391 | 1.510 | 0.562 |
| C4-C5 | 1.413 | 1.368 | 0.526 |
| C2-C10 | 1.376 | 1.691 | 0.646 |
| C1-C17 | 1.409 | 1.364 | 0.532 |
| C5-C17 | 2.809 | 0.069 | -0.029 |
| C3-C18 | 1.401 | 1.355 | 0.534 |
| C4-C18 | 2.766 | 0.066 | -0.031 |
| C2-N19 | 1.383 | 1.022 | 0.318 |
| C1-H20 | 1.084 | 0.939 | 0.382 |
| C2-H23 | 1.082 | 0.953 | 0.396 |
| C3-H24 | 1.087 | 0.957 | 0.386 |
| C4-H25 | 1.087 | 0.966 | 0.393 |
| C5-H27 | 1.087 | 0.964 | 0.392 |
| C6-C10 | 1.504 | 0.980 | 0.336 |
| C6-C15 | 1.561 | 0.923 | 0.308 |
| H8-N16 | 1.017 | 0.908 | 0.363 |
| H9-N16 | 1.019 | 0.893 | 0.357 |
| C10-C17 | 1.447 | 1.228 | 0.492 |
| H7-N19 | 1.007 | 0.889 | 0.368 |
| C10-N19 | 2.263 | 0.055 | -0.082 |
| C6-H21 | 1.096 | 0.975 | 0.418 |
| C6-H22 | 1.098 | 0.963 | 0.404 |
| O11-O12 | 2.254 | 0.061 | -0.084 |
| O11-C13 | 1.214 | 1.824 | 0.585 |
| O12-C13 | 1.357 | 0.970 | 0.244 |
| O12-H14 | 0.973 | 0.840 | 0.295 |
| C13-C15 | 1.531 | 0.915 | 0.335 |
| C15-N16 | 1.457 | 0.976 | 0.291 |
| C15-H26 | 1.095 | 0.958 | 0.409 |
| C17-C18 | 1.424 | 1.348 | 0.573 |
| C18-N19 | 1.381 | 0.957 | 0.293 |
| Property | Value (Atomic Units) |
| DFTEnergy | -685.9839692953 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 54 |
| NBetaOrbitals | 54 |
| HFEnergy | -682.2016791676 |
| ElectronAffinity | -0,06388956115 |
| Hardness | -0,16030415175 |