GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_24 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479706 |
| 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 | 1.372048 |
| C1 | H7 | 1.082227 |
| C1 | C2 | 1.389055 |
| C2 | H8 | 1.081574 |
| C2 | C3 | 1.395188 |
| C3 | C4 | 1.396317 |
| C3 | C13 | 1.506851 |
| C4 | C5 | 1.388406 |
| C4 | H9 | 1.083656 |
| C5 | C6 | 1.374598 |
| C5 | H10 | 1.083695 |
| C6 | O11 | 1.496706 |
| O11 | H12 | 0.971611 |
| O11 | H25 | 0.971502 |
| C13 | C16 | 1.530718 |
| C13 | H14 | 1.090704 |
| C13 | H15 | 1.090873 |
| C16 | C18 | 1.526478 |
| C16 | H17 | 1.093361 |
| C16 | N23 | 1.456843 |
| C18 | O24 | 1.205173 |
| C18 | O19 | 1.342724 |
| O19 | H20 | 0.966685 |
| H21 | N23 | 1.012922 |
| H22 | N23 | 1.011477 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.75043500623121 | Eh |
| Nuclear Repulsion | 802.05569845979994 | Eh |
| Electronic Energy | -1432.80613390745543 | Eh |
| One Electron Energy | -2434.77038271422771 | Eh |
| Two Electron Energy | 1001.96424880677228 | Eh |
| Potential Energy | -1258.96273391476188 | Eh |
| Kinetic Energy | 628.21229890853056 | Eh |
| Virial Ratio | 2.00404025216015 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.685489003 | 2.559568313 | 4.245057316 |
| y | -3.586390513 | 4.930207143 | 1.343816630 |
| z | -0.674772864 | -2.157932632 | -2.832705495 |
| μ [Debye] | 13.413994317 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.75043501 | Eh |
| Dispersion correction | -0.0497292 | Eh |
| Final Single Point Energy | -630.80847545 | Eh |
| Nuclear Repulsion | 802.05569846 | Eh |
| Zero point vibrational energy | 0.20800497 | Eh |
| Total enthalpy | -630.58670616 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01737936 | Eh |
| Rotational entropy | 0.01495832 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05205858 | Eh |
| Final Gibbs free energy | -630.63876475 | Eh |
Report data
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