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 | 1.803 | 1.009 | 0.676 |
| C2 | 1.679 | -1.262 | -0.122 |
| C3 | 3.158 | 1.058 | 0.332 |
| C4 | 3.032 | -1.218 | -0.465 |
| C5 | 3.776 | -0.056 | -0.241 |
| C6 | -0.430 | -0.197 | 0.794 |
| H7 | -1.630 | 2.074 | -0.553 |
| H8 | -0.221 | 1.564 | -1.258 |
| C9 | 1.043 | -0.149 | 0.452 |
| O10 | -3.501 | 0.815 | 0.361 |
| O11 | -3.197 | -1.390 | 0.001 |
| C12 | -2.790 | -0.097 | -0.006 |
| H13 | -4.106 | -1.405 | 0.347 |
| C14 | -1.346 | 0.049 | -0.455 |
| N15 | -1.200 | 1.339 | -1.110 |
| H16 | -0.679 | -1.176 | 1.221 |
| H17 | -0.668 | 0.563 | 1.548 |
| H18 | 1.333 | 1.875 | 1.136 |
| H19 | 1.110 | -2.174 | -0.294 |
| H20 | -1.139 | -0.744 | -1.183 |
| H21 | 3.729 | 1.964 | 0.518 |
| H22 | 3.506 | -2.093 | -0.903 |
| H23 | 4.829 | -0.021 | -0.505 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| C1 | -0.229 | -0.169 | -0.132 | -0.014 | -0.012 |
| C2 | -0.168 | -0.152 | -0.124 | 0.157 | 0.153 |
| C3 | 0.004 | -0.143 | -0.109 | 0.164 | 0.159 |
| C4 | -0.057 | -0.142 | -0.107 | -0.005 | -0.001 |
| C5 | -0.162 | -0.155 | -0.114 | 0.158 | 0.165 |
| C6 | -0.306 | -0.257 | -0.183 | -0.003 | -0.007 |
| H7 | 0.372 | 0.289 | 0.188 | 0.013 | 0.014 |
| H8 | 0.347 | 0.281 | 0.179 | -0.004 | -0.007 |
| C9 | 0.219 | -0.015 | -0.012 | 0.150 | 0.170 |
| O10 | -0.518 | -0.580 | -0.348 | 0.033 | 0.032 |
| O11 | -0.613 | -0.622 | -0.296 | 0.007 | 0.007 |
| C12 | 0.606 | 0.783 | 0.314 | 0.004 | 0.000 |
| H13 | 0.436 | 0.371 | 0.254 | 0.015 | 0.014 |
| C14 | 0.480 | 0.000 | -0.018 | 0.009 | 0.006 |
| N15 | -1.007 | -0.703 | -0.402 | 0.017 | 0.020 |
| H16 | 0.066 | 0.148 | 0.111 | 0.031 | 0.028 |
| H17 | 0.068 | 0.141 | 0.108 | 0.025 | 0.027 |
| H18 | 0.107 | 0.150 | 0.114 | 0.039 | 0.039 |
| H19 | 0.093 | 0.152 | 0.114 | 0.051 | 0.047 |
| H20 | -0.006 | 0.162 | 0.114 | 0.006 | 0.007 |
| H21 | 0.071 | 0.154 | 0.117 | 0.053 | 0.049 |
| H22 | 0.092 | 0.154 | 0.118 | 0.042 | 0.041 |
| H23 | 0.105 | 0.153 | 0.114 | 0.053 | 0.049 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| C1-C3 | 1.399 | 1.434 | 0.541 |
| C2-C3 | 2.789 | 0.093 | -0.035 |
| C1-C4 | 2.788 | 0.091 | -0.035 |
| C2-C4 | 1.396 | 1.454 | 0.549 |
| C3-C5 | 1.397 | 1.454 | 0.553 |
| C4-C5 | 1.399 | 1.437 | 0.548 |
| C1-C9 | 1.403 | 1.446 | 0.561 |
| C2-C9 | 1.405 | 1.429 | 0.557 |
| C5-C9 | 2.821 | 0.091 | -0.028 |
| C1-H18 | 1.088 | 0.959 | 0.394 |
| C2-H19 | 1.088 | 0.959 | 0.394 |
| C3-H21 | 1.087 | 0.961 | 0.393 |
| C4-H22 | 1.087 | 0.961 | 0.393 |
| C5-H23 | 1.086 | 0.961 | 0.394 |
| C6-C9 | 1.513 | 0.982 | 0.339 |
| O10-O11 | 2.255 | 0.064 | -0.081 |
| O10-C12 | 1.213 | 1.817 | 0.579 |
| C6-C14 | 1.568 | 0.921 | 0.310 |
| H7-N15 | 1.017 | 0.889 | 0.355 |
| H8-N15 | 1.016 | 0.897 | 0.362 |
| C6-H16 | 1.097 | 0.961 | 0.398 |
| C6-H17 | 1.097 | 0.970 | 0.408 |
| O11-C12 | 1.355 | 0.983 | 0.273 |
| O11-H13 | 0.973 | 0.840 | 0.298 |
| C12-C14 | 1.520 | 0.930 | 0.341 |
| C14-N15 | 1.454 | 0.977 | 0.292 |
| C14-H20 | 1.096 | 0.956 | 0.414 |
| Property | Value (Atomic Units) |
| DFTEnergy | -554.4863781259 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 44 |
| NBetaOrbitals | 44 |
| HFEnergy | -551.4336975168 |
| ElectronAffinity | -0,0957201718 |
| Hardness | -0,1872012572 |