GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_30 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479712 |
| 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 | 1.374810 |
| C1 | H7 | 1.083576 |
| C1 | C2 | 1.386373 |
| C2 | H8 | 1.083091 |
| C2 | C3 | 1.396215 |
| C3 | C4 | 1.394788 |
| C3 | C13 | 1.502431 |
| C4 | H9 | 1.082397 |
| C4 | C5 | 1.389509 |
| C5 | C6 | 1.371440 |
| C5 | H10 | 1.082148 |
| C6 | O11 | 1.494990 |
| O11 | H12 | 0.971687 |
| O11 | H25 | 0.972051 |
| C13 | C16 | 1.560554 |
| C13 | H15 | 1.091467 |
| C13 | H14 | 1.091606 |
| C16 | C18 | 1.518039 |
| C16 | N23 | 1.441334 |
| C16 | H17 | 1.091348 |
| C18 | O24 | 1.203340 |
| C18 | O19 | 1.342186 |
| O19 | H20 | 0.966796 |
| H21 | N23 | 1.008775 |
| H22 | N23 | 1.009766 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.74653536032645 | Eh |
| Nuclear Repulsion | 817.15532801506583 | Eh |
| Electronic Energy | -1447.90186469783612 | Eh |
| One Electron Energy | -2465.08369351643660 | Eh |
| Two Electron Energy | 1017.18182881860037 | Eh |
| Potential Energy | -1258.98241358511041 | Eh |
| Kinetic Energy | 628.23587822478407 | Eh |
| Virial Ratio | 2.00399636063868 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.952219955 | 1.673843992 | 4.626063947 |
| y | -0.560184320 | 2.033315711 | 1.473131391 |
| z | 2.754058785 | -4.380145511 | -1.626086725 |
| μ [Debye] | 13.014090596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.74653536 | Eh |
| Dispersion correction | -0.05124687 | Eh |
| Final Single Point Energy | -630.80581744 | Eh |
| Nuclear Repulsion | 817.15532802 | Eh |
| Zero point vibrational energy | 0.20776969 | Eh |
| Total enthalpy | -630.58434189 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01718058 | Eh |
| Rotational entropy | 0.01485152 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.051753 | Eh |
| Final Gibbs free energy | -630.63609489 | Eh |
Report data
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