GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_36 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479717 |
| 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 | 1.374890 |
| C1 | H7 | 1.083856 |
| C1 | C2 | 1.387853 |
| C2 | H8 | 1.081992 |
| C2 | C3 | 1.396977 |
| C3 | C4 | 1.395338 |
| C3 | C13 | 1.506110 |
| C4 | C5 | 1.389313 |
| C4 | H9 | 1.083585 |
| C5 | C6 | 1.371892 |
| C5 | H10 | 1.082143 |
| C6 | O11 | 1.496323 |
| O11 | H25 | 0.971780 |
| O11 | H12 | 0.971747 |
| C13 | C16 | 1.540950 |
| C13 | H14 | 1.091908 |
| C13 | H15 | 1.090626 |
| C16 | C18 | 1.524771 |
| C16 | H17 | 1.092233 |
| C16 | N23 | 1.451985 |
| C18 | O24 | 1.205758 |
| C18 | O19 | 1.336511 |
| O19 | H20 | 0.966839 |
| H21 | N23 | 1.011767 |
| H22 | N23 | 1.009943 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.75013313131353 | Eh |
| Nuclear Repulsion | 798.48358814557696 | Eh |
| Electronic Energy | -1429.23371868456979 | Eh |
| One Electron Energy | -2427.87530699308581 | Eh |
| Two Electron Energy | 998.64158830851602 | Eh |
| Potential Energy | -1258.97491843950638 | Eh |
| Kinetic Energy | 628.22478530819274 | Eh |
| Virial Ratio | 2.00401981564908 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.392251498 | 2.330626974 | 4.722878472 |
| y | -3.338658663 | 4.880559587 | 1.541900925 |
| z | 0.407419906 | -2.675073576 | -2.267653670 |
| μ [Debye] | 13.881403898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.75013313 | Eh |
| Dispersion correction | -0.04978964 | Eh |
| Final Single Point Energy | -630.8053906 | Eh |
| Nuclear Repulsion | 798.48358815 | Eh |
| Zero point vibrational energy | 0.20783775 | Eh |
| Total enthalpy | -630.58373754 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01745368 | Eh |
| Rotational entropy | 0.01494029 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05211488 | Eh |
| Final Gibbs free energy | -630.63585242 | Eh |
Report data
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