GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_31 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479713 |
| 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 | 1.371876 |
| C1 | H7 | 1.082079 |
| C1 | C2 | 1.389576 |
| C2 | C3 | 1.393982 |
| C2 | H8 | 1.082483 |
| C3 | C4 | 1.396797 |
| C3 | C13 | 1.509036 |
| C4 | H9 | 1.082351 |
| C4 | C5 | 1.387050 |
| C5 | C6 | 1.373959 |
| C5 | H10 | 1.083671 |
| C6 | O11 | 1.495579 |
| O11 | H12 | 0.971900 |
| O11 | H25 | 0.972226 |
| C13 | H15 | 1.092358 |
| C13 | C16 | 1.544449 |
| C13 | H14 | 1.089316 |
| C16 | C18 | 1.534832 |
| C16 | H17 | 1.092903 |
| C16 | N23 | 1.462751 |
| C18 | O19 | 1.336274 |
| C18 | O24 | 1.199466 |
| O19 | H20 | 0.975997 |
| H21 | N23 | 1.011158 |
| H22 | N23 | 1.013125 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.74618659404132 | Eh |
| Nuclear Repulsion | 831.63563152549750 | Eh |
| Electronic Energy | -1462.38181808571881 | Eh |
| One Electron Energy | -2493.72822362422494 | Eh |
| Two Electron Energy | 1031.34640553850613 | Eh |
| Potential Energy | -1258.97230154009844 | Eh |
| Kinetic Energy | 628.22611494605712 | Eh |
| Virial Ratio | 2.00401140861233 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.132441862 | 2.162155108 | 4.294596971 |
| y | -0.403611426 | 2.481920254 | 2.078308829 |
| z | 5.109818869 | -5.007573109 | 0.102245760 |
| μ [Debye] | 12.129833150 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.74618659 | Eh |
| Dispersion correction | -0.05194421 | Eh |
| Final Single Point Energy | -630.80714176 | Eh |
| Nuclear Repulsion | 831.63563153 | Eh |
| Zero point vibrational energy | 0.20872534 | Eh |
| Total enthalpy | -630.58502854 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01662087 | Eh |
| Rotational entropy | 0.01481559 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05115737 | Eh |
| Final Gibbs free energy | -630.63618591 | Eh |
Report data
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