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 | 0.338 | 1.938 | 0.122 |
| C2 | 0.371 | 0.509 | 0.440 |
| H3 | 0.308 | 0.396 | 1.528 |
| C4 | -0.852 | -0.208 | -0.207 |
| H5 | -0.850 | 0.086 | -1.267 |
| C6 | -0.742 | -1.740 | -0.133 |
| C7 | -2.158 | 0.305 | 0.438 |
| C8 | -3.417 | 0.031 | -0.395 |
| C9 | 1.679 | -0.133 | -0.025 |
| O10 | 2.198 | 0.058 | -1.107 |
| O11 | 2.230 | -0.949 | 0.909 |
| H12 | 1.004 | 2.455 | 0.690 |
| H13 | 0.601 | 2.078 | -0.852 |
| H14 | 0.118 | -2.121 | -0.693 |
| H15 | -0.647 | -2.080 | 0.906 |
| H16 | -1.634 | -2.211 | -0.557 |
| H17 | -2.263 | -0.159 | 1.430 |
| H18 | -2.063 | 1.383 | 0.598 |
| H19 | -3.356 | 0.529 | -1.370 |
| H20 | -3.575 | -1.038 | -0.576 |
| H21 | -4.309 | 0.410 | 0.115 |
| H22 | 3.044 | -1.320 | 0.524 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| N1 | -0.859 | -0.692 | -0.393 | 0.045 | 0.551 |
| C2 | 0.203 | -0.013 | -0.022 | -0.004 | -0.013 |
| H3 | 0.049 | 0.155 | 0.107 | 0.041 | 0.042 |
| C4 | 0.048 | -0.117 | -0.072 | 0.010 | -0.005 |
| H5 | 0.035 | 0.126 | 0.094 | 0.015 | 0.012 |
| C6 | -0.316 | -0.341 | -0.301 | -0.005 | 0.010 |
| C7 | 0.194 | -0.216 | -0.174 | 0.007 | -0.001 |
| C8 | -0.262 | -0.333 | -0.292 | 0.007 | 0.007 |
| C9 | 0.605 | 0.757 | 0.294 | 0.334 | 0.013 |
| O10 | -0.526 | -0.588 | -0.357 | 0.244 | 0.052 |
| O11 | -0.608 | -0.620 | -0.298 | 0.107 | 0.036 |
| H12 | 0.337 | 0.275 | 0.181 | 0.024 | 0.084 |
| H13 | 0.327 | 0.289 | 0.183 | 0.016 | 0.079 |
| H14 | 0.079 | 0.121 | 0.103 | -0.010 | 0.014 |
| H15 | 0.070 | 0.119 | 0.099 | 0.014 | 0.016 |
| H16 | 0.090 | 0.122 | 0.106 | 0.036 | 0.027 |
| H17 | -0.035 | 0.101 | 0.087 | 0.015 | 0.024 |
| H18 | -0.039 | 0.154 | 0.108 | 0.010 | -0.026 |
| H19 | 0.058 | 0.113 | 0.097 | 0.010 | 0.008 |
| H20 | 0.053 | 0.106 | 0.092 | 0.009 | 0.019 |
| H21 | 0.064 | 0.115 | 0.102 | 0.024 | 0.023 |
| H22 | 0.432 | 0.368 | 0.254 | 0.050 | 0.029 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| N1-C2 | 1.464 | 0.972 | 0.295 |
| C2-H3 | 1.096 | 0.958 | 0.410 |
| C2-C4 | 1.558 | 0.964 | 0.345 |
| C4-H5 | 1.101 | 0.963 | 0.413 |
| C4-C6 | 1.538 | 0.970 | 0.338 |
| C4-C7 | 1.544 | 0.964 | 0.349 |
| C2-C9 | 1.530 | 0.909 | 0.337 |
| N1-H12 | 1.017 | 0.908 | 0.362 |
| N1-H13 | 1.018 | 0.893 | 0.357 |
| C7-C8 | 1.535 | 0.969 | 0.339 |
| C9-O10 | 1.215 | 1.809 | 0.575 |
| C9-O11 | 1.357 | 0.972 | 0.251 |
| O10-O11 | 2.253 | 0.060 | -0.084 |
| C6-H14 | 1.095 | 0.970 | 0.401 |
| C6-H15 | 1.097 | 0.969 | 0.397 |
| C6-H16 | 1.094 | 0.973 | 0.404 |
| C7-H17 | 1.100 | 0.972 | 0.401 |
| C7-H18 | 1.095 | 0.964 | 0.417 |
| C8-H19 | 1.097 | 0.975 | 0.402 |
| C8-H20 | 1.096 | 0.975 | 0.400 |
| C8-H21 | 1.096 | 0.977 | 0.405 |
| O11-H22 | 0.974 | 0.840 | 0.295 |
| Property | Value (Atomic Units) |
| DFTEnergy | -441.4381967480 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 36 |
| NBetaOrbitals | 36 |
| HFEnergy | -438.9917104330 |
| ElectronAffinity | -0,09477365605 |
| Hardness | -0,21285136595 |