GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_22 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479704 |
| 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 | C2 | 1.387064 |
| C1 | H7 | 1.083803 |
| C1 | C6 | 1.375618 |
| C2 | C3 | 1.397208 |
| C2 | H8 | 1.080788 |
| C3 | C4 | 1.393801 |
| C3 | C13 | 1.503687 |
| C4 | C5 | 1.390413 |
| C4 | H9 | 1.083479 |
| C5 | H10 | 1.082105 |
| C5 | C6 | 1.370863 |
| C6 | O11 | 1.496960 |
| O11 | H25 | 0.971683 |
| O11 | H12 | 0.971640 |
| C13 | C16 | 1.545211 |
| C13 | H14 | 1.092676 |
| C13 | H15 | 1.090497 |
| C16 | N23 | 1.449886 |
| C16 | C18 | 1.527297 |
| C16 | H17 | 1.092570 |
| C18 | O24 | 1.200030 |
| C18 | O19 | 1.344398 |
| O19 | H20 | 0.966948 |
| H21 | N23 | 1.015134 |
| H22 | N23 | 1.011523 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.75487513417363 | Eh |
| Nuclear Repulsion | 781.24670289503979 | Eh |
| Electronic Energy | -1412.00158027657312 | Eh |
| One Electron Energy | -2393.53738861498414 | Eh |
| Two Electron Energy | 981.53580833841102 | Eh |
| Potential Energy | -1258.97101000480416 | Eh |
| Kinetic Energy | 628.21613487063053 | Eh |
| Virial Ratio | 2.00404118920643 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.676767228 | 0.908725678 | 5.585492907 |
| y | 2.036492625 | -0.393350591 | 1.643142035 |
| z | -0.001637822 | -1.296844629 | -1.298482451 |
| μ [Debye] | 15.162353114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.75487513 | Eh |
| Dispersion correction | -0.04922626 | Eh |
| Final Single Point Energy | -630.80971528 | Eh |
| Nuclear Repulsion | 781.2467029 | Eh |
| Zero point vibrational energy | 0.20809305 | Eh |
| Total enthalpy | -630.58782084 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01741411 | Eh |
| Rotational entropy | 0.01498616 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05212117 | Eh |
| Final Gibbs free energy | -630.639942 | Eh |
Report data
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