GENERAL INFO
| Title: | N-protonated_tyrosine_isomer_10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479692 |
| 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 | 1.082532 |
| C1 | C6 | 1.393117 |
| C1 | C2 | 1.385803 |
| C2 | C3 | 1.396822 |
| C2 | H8 | 1.086762 |
| C3 | C4 | 1.394468 |
| C3 | C13 | 1.508374 |
| C4 | C5 | 1.384412 |
| C4 | H9 | 1.085544 |
| C5 | H10 | 1.084691 |
| C5 | C6 | 1.395932 |
| C6 | O11 | 1.349396 |
| O11 | H12 | 0.960977 |
| C13 | H15 | 1.090371 |
| C13 | H14 | 1.093647 |
| C13 | C16 | 1.538767 |
| C16 | N23 | 1.507167 |
| C16 | H17 | 1.089243 |
| C16 | C18 | 1.520994 |
| C18 | O24 | 1.190212 |
| C18 | O19 | 1.348178 |
| O19 | H20 | 0.968589 |
| H21 | N23 | 1.022055 |
| H22 | N23 | 1.019338 |
| N23 | H25 | 1.030799 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.81702071216876 | Eh |
| Nuclear Repulsion | 789.98537680163247 | Eh |
| Electronic Energy | -1420.80240682220119 | Eh |
| One Electron Energy | -2409.49083761508564 | Eh |
| Two Electron Energy | 988.68843079288433 | Eh |
| Potential Energy | -1259.12378586466411 | Eh |
| Kinetic Energy | 628.30676515249536 | Eh |
| Virial Ratio | 2.00399527062082 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.114230544 | -1.101694157 | -2.215924701 |
| y | -2.073732104 | 1.168047397 | -0.905684707 |
| z | 0.402172328 | -0.860751502 | -0.458579174 |
| μ [Debye] | 6.195359240 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.81702071 | Eh |
| Dispersion correction | -0.05066288 | Eh |
| Final Single Point Energy | -630.87228426 | Eh |
| Nuclear Repulsion | 789.9853768 | Eh |
| Zero point vibrational energy | 0.21051249 | Eh |
| Total enthalpy | -630.64855117 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01624468 | Eh |
| Rotational entropy | 0.01494583 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05091142 | Eh |
| Final Gibbs free energy | -630.69946259 | Eh |
Report data
This HTML file
