GENERAL INFO
| Title: | /Gas-phase/CCSDT-F12 Glycine |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477127 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mates Torres, Eric |
| Formula: | C2H5NO2 |
| Calculation type: | Geometry optimization |
| Method: | CCSD(T)-F12 |
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 | -282.94243145 | Eh |
| Nuclear Repulsion | 179.88133333 | Eh |
| Electronic Energy | -462.82376477 | Eh |
| One Electron Energy | -743.54987351 | Eh |
| Two Electron Energy | 280.72610874 | Eh |
| Potential Energy | -565.26139131 | Eh |
| Kinetic Energy | 282.31895986 | Eh |
| Virial Ratio | 2.00220839 | |
| T1 diagnostic | 0.014678375 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.10890 | 3.35270 | -1.75620 |
| y | 3.84294 | -2.67456 | 1.16838 |
| z | 1.58172 | -0.98553 | 0.59618 |
| μ [Debye] | 5.57158 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -282.94243145 | Eh |
| Final Single Point Energy | -284.11863127 | Eh |
| Nuclear Repulsion | 179.88133333 | Eh |
Report data
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