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 | 1.626 | 1.841 | 0.263 |
| C2 | 1.422 | 0.416 | 0.450 |
| H3 | 1.415 | 0.197 | 1.524 |
| C4 | 0.139 | -0.201 | -0.186 |
| C5 | -1.156 | 0.302 | 0.467 |
| C6 | -2.407 | -0.274 | -0.225 |
| C7 | -3.687 | 0.182 | 0.466 |
| N8 | -4.919 | -0.376 | -0.255 |
| C9 | 2.620 | -0.304 | -0.164 |
| O10 | 3.190 | 0.058 | -1.169 |
| O11 | 2.934 | -1.430 | 0.512 |
| H12 | 1.879 | 2.069 | -0.694 |
| H13 | 0.852 | 2.414 | 0.577 |
| H14 | 0.139 | 0.036 | -1.258 |
| H15 | 0.186 | -1.294 | -0.090 |
| H16 | -1.162 | 0.023 | 1.529 |
| H17 | -1.198 | 1.398 | 0.422 |
| H18 | -2.417 | 0.047 | -1.276 |
| H19 | -2.355 | -1.371 | -0.218 |
| H20 | -3.756 | -0.177 | 1.496 |
| H21 | -3.804 | 1.268 | 0.460 |
| H22 | -4.894 | -1.402 | -0.283 |
| H23 | -5.794 | -0.097 | 0.204 |
| H24 | 3.684 | -1.855 | 0.057 |
| H25 | -4.957 | -0.046 | -1.226 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| N1 | -0.983 | -0.699 | -0.396 | 0.565 | |
| C2 | 0.393 | -0.010 | -0.013 | -0.021 | |
| H3 | 0.018 | 0.168 | 0.112 | 0.050 | |
| C4 | -0.247 | -0.244 | -0.185 | 0.032 | |
| C5 | 0.184 | -0.234 | -0.169 | -0.006 | |
| C6 | -0.218 | -0.254 | -0.182 | 0.004 | |
| C7 | 0.130 | -0.110 | -0.061 | 0.002 | |
| N8 | -0.411 | -0.651 | -0.083 | 0.008 | |
| C9 | 0.641 | 0.788 | 0.310 | -0.010 | |
| O10 | -0.505 | -0.563 | -0.332 | 0.036 | |
| O11 | -0.613 | -0.620 | -0.291 | 0.029 | |
| H12 | 0.375 | 0.305 | 0.193 | 0.076 | |
| H13 | 0.376 | 0.273 | 0.177 | 0.081 | |
| H14 | 0.053 | 0.142 | 0.103 | 0.022 | |
| H15 | 0.048 | 0.146 | 0.105 | 0.049 | |
| H16 | -0.003 | 0.143 | 0.103 | 0.016 | |
| H17 | -0.030 | 0.129 | 0.097 | -0.007 | |
| H18 | 0.091 | 0.151 | 0.108 | 0.007 | |
| H19 | 0.086 | 0.151 | 0.107 | 0.012 | |
| H20 | 0.079 | 0.210 | 0.136 | 0.007 | |
| H21 | 0.078 | 0.209 | 0.134 | 0.004 | |
| H22 | 0.337 | 0.394 | 0.252 | 0.005 | |
| H23 | 0.341 | 0.400 | 0.257 | 0.010 | |
| H24 | 0.447 | 0.382 | 0.264 | 0.025 | |
| H25 | 0.335 | 0.394 | 0.253 | 0.004 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| N1-C2 | 1.451 | 0.978 | 0.292 |
| C2-H3 | 1.097 | 0.958 | 0.418 |
| C2-C4 | 1.559 | 0.937 | 0.316 |
| C4-C5 | 1.535 | 0.968 | 0.336 |
| C5-C6 | 1.541 | 0.966 | 0.336 |
| C2-C9 | 1.527 | 0.932 | 0.351 |
| N1-H12 | 1.016 | 0.882 | 0.357 |
| N1-H13 | 1.013 | 0.908 | 0.368 |
| C4-H14 | 1.098 | 0.964 | 0.401 |
| C4-H15 | 1.098 | 0.960 | 0.392 |
| C5-H16 | 1.099 | 0.967 | 0.411 |
| C5-H17 | 1.098 | 0.965 | 0.405 |
| C6-C7 | 1.524 | 0.947 | 0.313 |
| C7-N8 | 1.533 | 0.733 | 0.129 |
| C9-O10 | 1.211 | 1.830 | 0.581 |
| C9-O11 | 1.350 | 0.995 | 0.280 |
| O10-O11 | 2.260 | 0.068 | -0.078 |
| C6-H18 | 1.099 | 0.962 | 0.407 |
| C6-H19 | 1.099 | 0.961 | 0.407 |
| C7-H20 | 1.093 | 0.950 | 0.413 |
| C7-H21 | 1.093 | 0.950 | 0.412 |
| N8-H22 | 1.026 | 0.832 | 0.336 |
| N8-H23 | 1.026 | 0.833 | 0.341 |
| N8-H25 | 1.026 | 0.832 | 0.336 |
| O11-H24 | 0.974 | 0.833 | 0.299 |
| Property | Value (Atomic Units) |
| DFTEnergy | -497.1208560331 |
| Charge | 1 |
| Multiplicity | 1 |
| NAlphaOrbitals | 40 |
| NBetaOrbitals | 40 |
| HFEnergy | -494.3869956132 |