GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_28 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479710 |
| 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 | 1.370811 |
| C1 | H7 | 1.082044 |
| C1 | C2 | 1.389554 |
| C2 | H8 | 1.083620 |
| C2 | C3 | 1.392855 |
| C3 | C4 | 1.394772 |
| C3 | C13 | 1.508038 |
| C4 | H9 | 1.081822 |
| C4 | C5 | 1.384870 |
| C5 | C6 | 1.375448 |
| C5 | H10 | 1.083625 |
| C6 | O11 | 1.495679 |
| O11 | H12 | 0.971547 |
| O11 | H25 | 0.972093 |
| C13 | C16 | 1.540972 |
| C13 | H14 | 1.092816 |
| C13 | H15 | 1.092372 |
| C16 | H17 | 1.094371 |
| C16 | C18 | 1.540779 |
| C16 | N23 | 1.457155 |
| C18 | O19 | 1.325866 |
| C18 | O24 | 1.203735 |
| O19 | H20 | 0.976944 |
| H21 | N23 | 1.012267 |
| H22 | N23 | 1.009532 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.74973982538029 | Eh |
| Nuclear Repulsion | 807.56021348379943 | Eh |
| Electronic Energy | -1438.30995406533930 | Eh |
| One Electron Energy | -2446.11649501564762 | Eh |
| Two Electron Energy | 1007.80654095030843 | Eh |
| Potential Energy | -1258.97495284362140 | Eh |
| Kinetic Energy | 628.22521301824099 | Eh |
| Virial Ratio | 2.00401850603068 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.424056275 | 3.890276972 | 4.314333247 |
| y | 2.294138476 | -0.178954199 | 2.115184277 |
| z | 5.308895282 | -5.295486997 | 0.013408285 |
| μ [Debye] | 12.213241705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.74973983 | Eh |
| Dispersion correction | -0.05029896 | Eh |
| Final Single Point Energy | -630.80796595 | Eh |
| Nuclear Repulsion | 807.56021348 | Eh |
| Zero point vibrational energy | 0.2082987 | Eh |
| Total enthalpy | -630.58613303 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01698823 | Eh |
| Rotational entropy | 0.01491377 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05162291 | Eh |
| Final Gibbs free energy | -630.63775594 | Eh |
Report data
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