GENERAL INFO
| Title: | N-protonated_tyrosine_isomer_11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479693 |
| 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 | 1.397003 |
| C1 | H7 | 1.082677 |
| C1 | C2 | 1.380660 |
| C2 | H8 | 1.084236 |
| C2 | C3 | 1.399458 |
| C3 | C4 | 1.393982 |
| C3 | C13 | 1.510103 |
| C4 | C5 | 1.389980 |
| C4 | H9 | 1.086974 |
| C5 | C6 | 1.391599 |
| C5 | H10 | 1.084563 |
| C6 | O11 | 1.349604 |
| O11 | H12 | 0.960903 |
| C13 | H14 | 1.089884 |
| C13 | C16 | 1.535917 |
| C13 | H15 | 1.092204 |
| C16 | C18 | 1.528578 |
| C16 | H17 | 1.091743 |
| C16 | N23 | 1.507968 |
| C18 | O19 | 1.346307 |
| C18 | O24 | 1.190477 |
| O19 | H20 | 0.968370 |
| H21 | N23 | 1.019232 |
| H22 | N23 | 1.032330 |
| N23 | H25 | 1.021536 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.81476845962504 | Eh |
| Nuclear Repulsion | 806.92922380831840 | Eh |
| Electronic Energy | -1437.74399482883541 | Eh |
| One Electron Energy | -2443.42354259217245 | Eh |
| Two Electron Energy | 1005.67954776333704 | Eh |
| Potential Energy | -1259.12062825611315 | Eh |
| Kinetic Energy | 628.30585979648811 | Eh |
| Virial Ratio | 2.00399313268215 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.995288328 | 1.007303081 | -2.987985247 |
| y | -4.454843732 | 2.635770524 | -1.819073207 |
| z | -3.452415864 | 3.142150573 | -0.310265291 |
| μ [Debye] | 8.926506420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.81476846 | Eh |
| Dispersion correction | -0.05192434 | Eh |
| Final Single Point Energy | -630.87294457 | Eh |
| Nuclear Repulsion | 806.92922381 | Eh |
| Zero point vibrational energy | 0.21070395 | Eh |
| Total enthalpy | -630.64922313 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01580361 | Eh |
| Rotational entropy | 0.01487798 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05040249 | Eh |
| Final Gibbs free energy | -630.69962562 | Eh |
Report data
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