GENERAL INFO
| Title: | /Gas-phase/PBE0 TS1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477132 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mates Torres, Eric |
| Formula: | C2H2O2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.490337 |
| C1 | H4 | 1.123823 |
| C1 | H3 | 1.123832 |
| C1 | O6 | 1.331529 |
| C2 | O5 | 1.151722 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -227.60252419 | Eh |
| Nuclear Repulsion | 104.08093293 | Eh |
| Electronic Energy | -331.68345713 | Eh |
| One Electron Energy | -516.19331820 | Eh |
| Two Electron Energy | 184.50986107 | Eh |
| Potential Energy | -454.19415286 | Eh |
| Kinetic Energy | 226.59162867 | Eh |
| Virial Ratio | 2.00446131 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.99794 | 0.61629 | -1.38165 |
| y | -0.11561 | 0.21402 | 0.09842 |
| z | -2.46089 | 2.74706 | 0.28617 |
| μ [Debye] | 3.59514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -227.60252419 | Eh |
| Dispersion correction | -0.00248944 | Eh |
| Final Single Point Energy | -227.60501364 | Eh |
| Nuclear Repulsion | 104.08093293 | Eh |
Report data
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