GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_25 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479707 |
| 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 | 1.373576 |
| C1 | H7 | 1.083607 |
| C1 | C2 | 1.387704 |
| C2 | H8 | 1.082830 |
| C2 | C3 | 1.393546 |
| C3 | C4 | 1.394876 |
| C3 | C13 | 1.504661 |
| C4 | C5 | 1.387212 |
| C4 | H9 | 1.083466 |
| C5 | C6 | 1.372672 |
| C5 | H10 | 1.082102 |
| C6 | O11 | 1.495465 |
| O11 | H12 | 0.971504 |
| O11 | H25 | 0.971913 |
| C13 | C16 | 1.545910 |
| C13 | H14 | 1.090452 |
| C13 | H15 | 1.092661 |
| C16 | C18 | 1.528701 |
| C16 | N23 | 1.445225 |
| C16 | H17 | 1.092275 |
| C18 | O24 | 1.205307 |
| C18 | O19 | 1.342667 |
| O19 | H20 | 0.966544 |
| H21 | N23 | 1.011935 |
| H22 | N23 | 1.011076 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.75048755272496 | Eh |
| Nuclear Repulsion | 806.26660674691982 | Eh |
| Electronic Energy | -1437.01709135742067 | Eh |
| One Electron Energy | -2443.53663414635457 | Eh |
| Two Electron Energy | 1006.51954278893390 | Eh |
| Potential Energy | -1258.97777432287785 | Eh |
| Kinetic Energy | 628.22728677015277 | Eh |
| Virial Ratio | 2.00401638202560 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.289415832 | 2.779289163 | 4.068704995 |
| y | -2.401313050 | 4.619545395 | 2.218232345 |
| z | 1.550613228 | -2.949530558 | -1.398917329 |
| μ [Debye] | 12.303952479 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.75048755 | Eh |
| Dispersion correction | -0.05012759 | Eh |
| Final Single Point Energy | -630.80738016 | Eh |
| Nuclear Repulsion | 806.26660675 | Eh |
| Zero point vibrational energy | 0.20781296 | Eh |
| Total enthalpy | -630.58570766 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01768841 | Eh |
| Rotational entropy | 0.01489373 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05230304 | Eh |
| Final Gibbs free energy | -630.63801071 | Eh |
Report data
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