GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_20 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479702 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Griffin, Loebsack |
| Formula: | C9H12NO3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.375248 |
| C1 | H7 | 1.083788 |
| C1 | C2 | 1.387135 |
| C2 | C3 | 1.397754 |
| C2 | H8 | 1.080654 |
| C3 | C4 | 1.394196 |
| C3 | C13 | 1.504395 |
| C4 | H9 | 1.082910 |
| C4 | C5 | 1.390217 |
| C5 | C6 | 1.370592 |
| C5 | H10 | 1.082044 |
| C6 | O11 | 1.497200 |
| O11 | H25 | 0.971552 |
| O11 | H12 | 0.971768 |
| C13 | C16 | 1.550343 |
| C13 | H15 | 1.090555 |
| C13 | H14 | 1.089867 |
| C16 | C18 | 1.520091 |
| C16 | N23 | 1.452138 |
| C16 | H17 | 1.094801 |
| C18 | O24 | 1.201680 |
| C18 | O19 | 1.345314 |
| O19 | H20 | 0.966550 |
| H21 | N23 | 1.009420 |
| H22 | N23 | 1.012295 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.75289549811339 | Eh |
| Nuclear Repulsion | 817.45814910650938 | Eh |
| Electronic Energy | -1448.21104694907126 | Eh |
| One Electron Energy | -2465.74838428316434 | Eh |
| Two Electron Energy | 1017.53733733409319 | Eh |
| Potential Energy | -1258.98008979738779 | Eh |
| Kinetic Energy | 628.22719429927452 | Eh |
| Virial Ratio | 2.00402036273144 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.371204140 | 1.593417481 | 3.964621622 |
| y | -0.707815575 | 2.394426816 | 1.686611241 |
| z | 3.335936726 | -4.432805899 | -1.096869173 |
| μ [Debye] | 11.300573227 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.7528955 | Eh |
| Dispersion correction | -0.05080682 | Eh |
| Final Single Point Energy | -630.81145007 | Eh |
| Nuclear Repulsion | 817.45814911 | Eh |
| Zero point vibrational energy | 0.20802267 | Eh |
| Total enthalpy | -630.58969425 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01737951 | Eh |
| Rotational entropy | 0.01486154 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05196195 | Eh |
| Final Gibbs free energy | -630.6416562 | Eh |
Report data
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