GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_23 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479705 |
| 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 | 1.083808 |
| C1 | C2 | 1.387407 |
| C1 | C6 | 1.375500 |
| C2 | H8 | 1.080959 |
| C2 | C3 | 1.397109 |
| C3 | C4 | 1.394345 |
| C3 | C13 | 1.504283 |
| C4 | C5 | 1.390128 |
| C4 | H9 | 1.083442 |
| C5 | C6 | 1.370995 |
| C5 | H10 | 1.082135 |
| C6 | O11 | 1.497056 |
| O11 | H12 | 0.971636 |
| O11 | H25 | 0.971578 |
| C13 | C16 | 1.539339 |
| C13 | H14 | 1.093250 |
| C13 | H15 | 1.088945 |
| C16 | N23 | 1.450794 |
| C16 | H17 | 1.095254 |
| C16 | C18 | 1.533349 |
| C18 | O24 | 1.201498 |
| C18 | O19 | 1.342558 |
| O19 | H20 | 0.967074 |
| H21 | N23 | 1.011262 |
| H22 | N23 | 1.013088 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.75091695745550 | Eh |
| Nuclear Repulsion | 778.36948713048298 | Eh |
| Electronic Energy | -1409.12040342697264 | Eh |
| One Electron Energy | -2387.82491356191576 | Eh |
| Two Electron Energy | 978.70451013494312 | Eh |
| Potential Energy | -1258.95784046920835 | Eh |
| Kinetic Energy | 628.20692351175273 | Eh |
| Virial Ratio | 2.00404961064657 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.475647720 | 1.647200004 | 5.122847724 |
| y | 3.994537604 | -1.378877305 | 2.615660299 |
| z | 1.131435340 | -1.164073192 | -0.032637852 |
| μ [Debye] | 14.620600805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.75091696 | Eh |
| Dispersion correction | -0.04914474 | Eh |
| Final Single Point Energy | -630.80785758 | Eh |
| Nuclear Repulsion | 778.36948713 | Eh |
| Zero point vibrational energy | 0.20806317 | Eh |
| Total enthalpy | -630.58597381 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01775103 | Eh |
| Rotational entropy | 0.01499583 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05246776 | Eh |
| Final Gibbs free energy | -630.63844157 | Eh |
Report data
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