GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_21 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479703 |
| 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 | C2 | 1.388215 |
| C1 | H7 | 1.083718 |
| C1 | C6 | 1.373999 |
| C2 | H8 | 1.081471 |
| C2 | C3 | 1.395810 |
| C3 | C4 | 1.395503 |
| C3 | C13 | 1.507606 |
| C4 | C5 | 1.389598 |
| C4 | H9 | 1.080631 |
| C5 | H10 | 1.082051 |
| C5 | C6 | 1.371382 |
| C6 | O11 | 1.498854 |
| O11 | H25 | 0.971482 |
| O11 | H12 | 0.971469 |
| C13 | H14 | 1.089458 |
| C13 | H15 | 1.092451 |
| C13 | C16 | 1.537280 |
| C16 | C18 | 1.521225 |
| C16 | H17 | 1.100651 |
| C16 | N23 | 1.458211 |
| C18 | O24 | 1.203180 |
| C18 | O19 | 1.342379 |
| O19 | H20 | 0.966428 |
| H21 | N23 | 1.012014 |
| H22 | N23 | 1.011125 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.75094995899667 | Eh |
| Nuclear Repulsion | 812.53775213761526 | Eh |
| Electronic Energy | -1443.28870277846545 | Eh |
| One Electron Energy | -2456.30587503296738 | Eh |
| Two Electron Energy | 1013.01717225450204 | Eh |
| Potential Energy | -1258.99367506658882 | Eh |
| Kinetic Energy | 628.24272510759204 | Eh |
| Virial Ratio | 2.00399244551694 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.455842027 | 3.015443455 | 3.471285482 |
| y | 2.489600757 | -0.254668301 | 2.234932456 |
| z | 2.883817406 | -4.331525277 | -1.447707871 |
| μ [Debye] | 11.120360167 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.75094996 | Eh |
| Dispersion correction | -0.05037014 | Eh |
| Final Single Point Energy | -630.81063388 | Eh |
| Nuclear Repulsion | 812.53775214 | Eh |
| Zero point vibrational energy | 0.20818566 | Eh |
| Total enthalpy | -630.58884781 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01697913 | Eh |
| Rotational entropy | 0.01490529 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05160532 | Eh |
| Final Gibbs free energy | -630.64045313 | Eh |
Report data
This HTML file
