GENERAL INFO
| Title: | /Gas-phase/B3LYP TS2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477116 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mates Torres, Eric |
| Formula: | C2H5NO2 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.088156 |
| C1 | H4 | 1.089613 |
| C1 | C2 | 1.456188 |
| C2 | O5 | 1.295425 |
| C2 | O6 | 1.217117 |
| N7 | H8 | 1.020420 |
| N7 | H9 | 1.021499 |
| N7 | H10 | 1.029684 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -284.33745152 | Eh |
| Nuclear Repulsion | 171.27423542 | Eh |
| Electronic Energy | -455.61168695 | Eh |
| One Electron Energy | -727.10200874 | Eh |
| Two Electron Energy | 271.49032179 | Eh |
| Potential Energy | -567.38774273 | Eh |
| Kinetic Energy | 283.05029121 | Eh |
| Virial Ratio | 2.00454746 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.03946 | -0.99974 | 0.03973 |
| y | 6.23737 | -4.34224 | 1.89513 |
| z | -4.43348 | 3.35536 | -1.07812 |
| μ [Debye] | 5.54290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -284.33745152 | Eh |
| Dispersion correction | -0.01023984 | Eh |
| Final Single Point Energy | -284.34769137 | Eh |
| Nuclear Repulsion | 171.27423542 | Eh |
Report data
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