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 |
| N1 | 2.471 | 1.788 | -0.545 |
| C2 | 2.291 | 0.593 | 0.270 |
| H3 | 2.267 | 0.889 | 1.326 |
| C4 | 1.024 | -0.264 | -0.019 |
| C5 | -0.286 | 0.468 | 0.295 |
| C6 | -1.517 | -0.410 | 0.051 |
| N7 | -2.744 | 0.351 | 0.313 |
| C8 | -4.005 | -0.196 | 0.079 |
| N9 | -4.113 | -0.885 | -1.132 |
| N10 | -4.928 | -0.040 | 0.963 |
| C11 | 3.511 | -0.293 | 0.068 |
| O12 | 4.145 | -0.376 | -0.963 |
| O13 | 3.792 | -1.040 | 1.162 |
| H14 | 2.748 | 1.540 | -1.491 |
| H15 | 1.629 | 2.353 | -0.580 |
| H16 | 1.044 | -0.565 | -1.076 |
| H17 | 1.079 | -1.182 | 0.581 |
| H18 | -0.276 | 0.796 | 1.345 |
| H19 | -0.385 | 1.373 | -0.318 |
| H20 | -1.521 | -0.748 | -0.990 |
| H21 | -1.463 | -1.314 | 0.679 |
| H22 | -2.755 | 0.786 | 1.231 |
| H23 | -3.587 | -0.501 | -1.908 |
| H24 | -5.056 | -1.141 | -1.390 |
| H25 | -5.835 | -0.359 | 0.623 |
| H26 | 4.547 | -1.611 | 0.936 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| N1 | -1.041 | -0.702 | -0.401 | 0.017 | 0.012 |
| C2 | 0.540 | -0.011 | -0.016 | -0.003 | 0.003 |
| H3 | -0.025 | 0.160 | 0.110 | 0.047 | 0.005 |
| C4 | -0.368 | -0.244 | -0.188 | 0.016 | 0.000 |
| C5 | 0.032 | -0.233 | -0.180 | 0.010 | -0.004 |
| C6 | 0.492 | 0.007 | -0.073 | 0.006 | -0.004 |
| N7 | -0.878 | -0.708 | -0.278 | 0.000 | 0.324 |
| C8 | 0.906 | 0.757 | 0.225 | -0.003 | -0.029 |
| N9 | -0.939 | -0.751 | -0.369 | 0.001 | 0.041 |
| N10 | -0.860 | -0.693 | -0.458 | 0.021 | 0.324 |
| C11 | 0.617 | 0.786 | 0.313 | 0.342 | -0.002 |
| O12 | -0.522 | -0.580 | -0.347 | 0.248 | 0.018 |
| O13 | -0.609 | -0.622 | -0.295 | 0.107 | 0.003 |
| H14 | 0.366 | 0.293 | 0.187 | 0.013 | 0.007 |
| H15 | 0.393 | 0.276 | 0.177 | 0.039 | -0.004 |
| H16 | 0.070 | 0.128 | 0.097 | 0.016 | 0.009 |
| H17 | 0.052 | 0.138 | 0.105 | 0.014 | 0.008 |
| H18 | 0.022 | 0.119 | 0.093 | 0.014 | 0.013 |
| H19 | -0.012 | 0.122 | 0.097 | 0.014 | 0.010 |
| H20 | -0.043 | 0.119 | 0.094 | 0.007 | 0.035 |
| H21 | -0.050 | 0.121 | 0.088 | 0.006 | 0.062 |
| H22 | 0.353 | 0.311 | 0.199 | 0.003 | 0.048 |
| H23 | 0.386 | 0.302 | 0.201 | -0.001 | 0.026 |
| H24 | 0.360 | 0.299 | 0.196 | 0.009 | 0.027 |
| H25 | 0.327 | 0.235 | 0.167 | 0.011 | 0.061 |
| H26 | 0.432 | 0.371 | 0.257 | 0.049 | 0.008 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| N1-C2 | 1.458 | 0.970 | 0.288 |
| C2-H3 | 1.097 | 0.958 | 0.417 |
| C2-C4 | 1.556 | 0.941 | 0.324 |
| C4-C5 | 1.533 | 0.969 | 0.336 |
| C5-C6 | 1.532 | 0.977 | 0.358 |
| C2-C11 | 1.521 | 0.935 | 0.351 |
| N1-H14 | 1.017 | 0.887 | 0.355 |
| N1-H15 | 1.014 | 0.907 | 0.367 |
| C4-H16 | 1.099 | 0.966 | 0.399 |
| C4-H17 | 1.098 | 0.960 | 0.393 |
| C5-H18 | 1.100 | 0.970 | 0.405 |
| C5-H19 | 1.097 | 0.965 | 0.398 |
| C6-N7 | 1.468 | 0.883 | 0.239 |
| N7-C8 | 1.394 | 1.010 | 0.304 |
| C8-N9 | 1.398 | 0.989 | 0.305 |
| C8-N10 | 1.287 | 1.827 | 0.662 |
| C6-H20 | 1.094 | 0.971 | 0.416 |
| C6-H21 | 1.102 | 0.964 | 0.414 |
| N7-H22 | 1.015 | 0.885 | 0.357 |
| N9-H23 | 1.013 | 0.885 | 0.344 |
| N9-H24 | 1.011 | 0.899 | 0.363 |
| N10-H25 | 1.020 | 0.909 | 0.347 |
| C11-O12 | 1.213 | 1.818 | 0.580 |
| C11-O13 | 1.355 | 0.984 | 0.275 |
| O12-O13 | 2.255 | 0.064 | -0.081 |
| O13-H26 | 0.973 | 0.839 | 0.298 |
| Property | Value (Atomic Units) |
| DFTEnergy | -606.2052073744 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 47 |
| NBetaOrbitals | 47 |
| HFEnergy | -602.9200774231 |
| ElectronAffinity | -0,0789131705 |
| Hardness | -0,1976046873 |