GENERAL INFO
| Title: | N-protonated_tyrosine_isomer_13 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479695 |
| 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 | 1.082514 |
| C1 | C6 | 1.393884 |
| C1 | C2 | 1.382416 |
| C2 | H8 | 1.085771 |
| C2 | C3 | 1.393180 |
| C3 | C4 | 1.390113 |
| C3 | C13 | 1.506649 |
| C4 | C5 | 1.385605 |
| C4 | H9 | 1.085886 |
| C5 | H10 | 1.084637 |
| C5 | C6 | 1.393438 |
| C6 | O11 | 1.352389 |
| O11 | H12 | 0.960588 |
| C13 | C16 | 1.537883 |
| C13 | H15 | 1.094433 |
| C13 | H14 | 1.094809 |
| C16 | N23 | 1.510913 |
| C16 | C18 | 1.527179 |
| C16 | H17 | 1.088555 |
| C18 | O19 | 1.314966 |
| C18 | O24 | 1.206923 |
| O19 | H20 | 0.969339 |
| H21 | N23 | 1.019799 |
| H22 | N23 | 1.033403 |
| N23 | H25 | 1.020131 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.81468272245036 | Eh |
| Nuclear Repulsion | 806.25724664564245 | Eh |
| Electronic Energy | -1437.07193130713222 | Eh |
| One Electron Energy | -2442.81323330132636 | Eh |
| Two Electron Energy | 1005.74130199419415 | Eh |
| Potential Energy | -1259.12107760508889 | Eh |
| Kinetic Energy | 628.30639488263853 | Eh |
| Virial Ratio | 2.00399214119137 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.514659396 | 2.022788001 | -3.491871395 |
| y | 1.143549403 | 0.851918523 | 1.995467926 |
| z | -5.879067314 | 4.021670967 | -1.857396347 |
| μ [Debye] | 11.260187882 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.81468272 | Eh |
| Dispersion correction | -0.05046635 | Eh |
| Final Single Point Energy | -630.86963256 | Eh |
| Nuclear Repulsion | 806.25724665 | Eh |
| Zero point vibrational energy | 0.21046455 | Eh |
| Total enthalpy | -630.64597021 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01625543 | Eh |
| Rotational entropy | 0.01488258 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05085891 | Eh |
| Final Gibbs free energy | -630.69682913 | Eh |
Report data
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