GENERAL INFO
| Title: | Alanine_0a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285450 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C3H8NO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C3 | 1.507295 |
| N1 | H2 | 1.039717 |
| N1 | H13 | 1.018406 |
| N1 | H10 | 1.017205 |
| C3 | C6 | 1.529740 |
| C3 | C5 | 1.518924 |
| C3 | H4 | 1.089897 |
| C5 | H7 | 1.091255 |
| C5 | H8 | 1.089549 |
| C5 | H14 | 1.087617 |
| C6 | O11 | 1.310350 |
| C6 | O9 | 1.203397 |
| O11 | H12 | 0.967039 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -324.15867192 | Eh |
| Nuclear Repulsion | 260.02897052 | Eh |
| Electronic Energy | -584.18764244 | Eh |
| One Electron Energy | -946.30992932 | Eh |
| Two Electron Energy | 362.12228687 | Eh |
| Potential Energy | -646.76686827 | Eh |
| Kinetic Energy | 322.60819635 | Eh |
| Virial Ratio | 2.00480606 | |
| Dispersion correction | -0.003676769 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.73063 | -4.78829 | 1.94234 |
| y | 1.91264 | -2.35301 | -0.44036 |
| z | -0.18871 | 0.51790 | 0.32919 |
| μ [Debye] | 5.13102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -324.15867192 | Eh |
| Final Single Point Energy | -324.16354806 | |
| Nuclear Repulsion | 260.02897052 | Eh |
| Zero point vibrational energy | 0.12366147 | Eh |
| Dispersion correction | -0.003676769 | Eh |
| Total enthalpy | -324.03207867 | Eh |
| Final Gibbs free energy | -324.07026967 | Eh |
Report data
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