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 | 1.225 | 1.790 | -0.239 |
| C2 | 1.116 | 0.460 | 0.346 |
| H3 | 1.124 | 0.562 | 1.438 |
| C4 | -0.212 | -0.211 | -0.076 |
| C5 | -1.425 | 0.557 | 0.455 |
| C6 | -2.734 | 0.054 | -0.105 |
| O7 | -2.872 | -0.684 | -1.059 |
| O8 | -3.796 | 0.547 | 0.586 |
| C9 | 2.282 | -0.461 | -0.027 |
| O10 | 3.036 | -0.293 | -0.963 |
| O11 | 2.380 | -1.523 | 0.811 |
| H12 | 1.988 | 2.312 | 0.183 |
| H13 | 1.439 | 1.716 | -1.232 |
| H14 | -0.258 | -0.259 | -1.170 |
| H15 | -0.233 | -1.243 | 0.288 |
| H16 | -1.480 | 0.519 | 1.549 |
| H17 | -1.337 | 1.619 | 0.192 |
| H18 | -4.598 | 0.208 | 0.154 |
| H19 | 3.115 | -2.078 | 0.497 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| N1 | -0.923 | -0.687 | -0.393 | -0.006 | 0.561 |
| C2 | 0.340 | -0.034 | -0.023 | 0.007 | -0.017 |
| H3 | 0.020 | 0.157 | 0.109 | 0.010 | 0.043 |
| C4 | -0.079 | -0.224 | -0.164 | -0.008 | 0.004 |
| C5 | -0.036 | -0.317 | -0.192 | -0.007 | -0.004 |
| C6 | 0.638 | 0.769 | 0.311 | 0.353 | 0.002 |
| O7 | -0.527 | -0.577 | -0.350 | 0.252 | 0.027 |
| O8 | -0.591 | -0.623 | -0.302 | 0.106 | 0.015 |
| C9 | 0.564 | 0.752 | 0.294 | -0.001 | 0.021 |
| O10 | -0.520 | -0.575 | -0.346 | 0.030 | 0.042 |
| O11 | -0.614 | -0.618 | -0.300 | 0.004 | 0.038 |
| H12 | 0.344 | 0.280 | 0.183 | 0.020 | 0.085 |
| H13 | 0.351 | 0.290 | 0.185 | 0.009 | 0.081 |
| H14 | 0.057 | 0.157 | 0.112 | 0.010 | 0.017 |
| H15 | 0.018 | 0.153 | 0.110 | 0.015 | 0.040 |
| H16 | 0.039 | 0.156 | 0.117 | 0.066 | 0.020 |
| H17 | 0.050 | 0.199 | 0.138 | 0.077 | -0.021 |
| H18 | 0.422 | 0.369 | 0.255 | 0.050 | 0.016 |
| H19 | 0.446 | 0.373 | 0.257 | 0.013 | 0.030 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| N1-C2 | 1.457 | 0.975 | 0.290 |
| C2-H3 | 1.097 | 0.958 | 0.410 |
| C2-C4 | 1.547 | 0.950 | 0.320 |
| C4-C5 | 1.530 | 0.954 | 0.308 |
| C5-C6 | 1.510 | 0.959 | 0.361 |
| C2-C9 | 1.532 | 0.923 | 0.350 |
| N1-H12 | 1.017 | 0.907 | 0.364 |
| N1-H13 | 1.018 | 0.894 | 0.358 |
| C4-H14 | 1.096 | 0.961 | 0.408 |
| C4-H15 | 1.095 | 0.966 | 0.410 |
| C5-H16 | 1.097 | 0.958 | 0.395 |
| C5-H17 | 1.097 | 0.938 | 0.395 |
| C6-O7 | 1.214 | 1.818 | 0.585 |
| C6-O8 | 1.359 | 0.984 | 0.281 |
| O7-O8 | 2.252 | 0.066 | -0.081 |
| C9-O10 | 1.213 | 1.836 | 0.595 |
| C9-O11 | 1.356 | 0.974 | 0.248 |
| O10-O11 | 2.255 | 0.063 | -0.084 |
| O8-H18 | 0.973 | 0.840 | 0.297 |
| O11-H19 | 0.973 | 0.838 | 0.296 |
| Property | Value (Atomic Units) |
| DFTEnergy | -551.3541138683 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 39 |
| NBetaOrbitals | 39 |
| HFEnergy | -548.5417166434 |
| ElectronAffinity | -0,09640111185 |
| Hardness | -0,22334315295 |