GENERAL INFO
| Title: | /Gas-phase/PBE0 Glycine |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477136 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mates Torres, Eric |
| Formula: | C2H5NO2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.538984 |
| C1 | H3 | 1.099299 |
| C1 | N7 | 1.471003 |
| C1 | H4 | 1.099786 |
| C2 | O6 | 1.345887 |
| C2 | O5 | 1.210369 |
| O6 | H9 | 1.003764 |
| N7 | H10 | 1.018340 |
| N7 | H8 | 1.019210 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -284.23912364 | Eh |
| Nuclear Repulsion | 179.88133333 | Eh |
| Electronic Energy | -464.12045696 | Eh |
| One Electron Energy | -744.12499583 | Eh |
| Two Electron Energy | 280.00453887 | Eh |
| Potential Energy | -567.11325935 | Eh |
| Kinetic Energy | 282.87413571 | Eh |
| Virial Ratio | 2.00482543 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.10890 | 3.25917 | -1.84973 |
| y | 3.84294 | -2.64040 | 1.20254 |
| z | 1.58172 | -0.93580 | 0.64592 |
| μ [Debye] | 5.84327 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -284.23912364 | Eh |
| Dispersion correction | -0.0053702 | Eh |
| Final Single Point Energy | -284.24449384 | Eh |
| Nuclear Repulsion | 179.88133333 | Eh |
Report data
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