GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_34 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479715 |
| 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 | H7 | 1.083610 |
| C1 | C6 | 1.373814 |
| C1 | C2 | 1.387394 |
| C2 | C3 | 1.394290 |
| C2 | H8 | 1.083015 |
| C3 | C4 | 1.394985 |
| C3 | C13 | 1.504003 |
| C4 | C5 | 1.387374 |
| C4 | H9 | 1.083404 |
| C5 | C6 | 1.372518 |
| C5 | H10 | 1.082103 |
| C6 | O11 | 1.494998 |
| O11 | H12 | 0.971529 |
| O11 | H25 | 0.972061 |
| C13 | C16 | 1.557108 |
| C13 | H14 | 1.091813 |
| C13 | H15 | 1.091895 |
| C16 | C18 | 1.519986 |
| C16 | H17 | 1.091783 |
| C16 | N23 | 1.444301 |
| C18 | O24 | 1.203743 |
| C18 | O19 | 1.342727 |
| O19 | H20 | 0.966233 |
| H21 | N23 | 1.010341 |
| H22 | N23 | 1.010758 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.74721644202828 | Eh |
| Nuclear Repulsion | 808.49098562904965 | Eh |
| Electronic Energy | -1439.23819790842481 | Eh |
| One Electron Energy | -2447.96651032060163 | Eh |
| Two Electron Energy | 1008.72831241217693 | Eh |
| Potential Energy | -1258.98167327214969 | Eh |
| Kinetic Energy | 628.23445683012142 | Eh |
| Virial Ratio | 2.00399971632340 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.921345237 | 2.720316487 | 4.641661724 |
| y | -3.184003870 | 4.852996052 | 1.668992182 |
| z | 1.879596256 | -2.975471115 | -1.095874859 |
| μ [Debye] | 12.843376102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.74721644 | Eh |
| Dispersion correction | -0.05031471 | Eh |
| Final Single Point Energy | -630.80502036 | Eh |
| Nuclear Repulsion | 808.49098563 | Eh |
| Zero point vibrational energy | 0.20764695 | Eh |
| Total enthalpy | -630.58353624 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01751152 | Eh |
| Rotational entropy | 0.01487937 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.0521118 | Eh |
| Final Gibbs free energy | -630.63564803 | Eh |
Report data
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