GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_33 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479714 |
| 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 | 1.387042 |
| C1 | H7 | 1.083677 |
| C1 | C6 | 1.373954 |
| C2 | H8 | 1.082339 |
| C2 | C3 | 1.396828 |
| C3 | C4 | 1.393977 |
| C3 | C13 | 1.509051 |
| C4 | C5 | 1.389581 |
| C4 | H9 | 1.082489 |
| C5 | H10 | 1.082076 |
| C5 | C6 | 1.371879 |
| C6 | O11 | 1.495575 |
| O11 | H12 | 0.971889 |
| O11 | H25 | 0.972214 |
| C13 | H14 | 1.089320 |
| C13 | C16 | 1.544409 |
| C13 | H15 | 1.092350 |
| C16 | H17 | 1.092910 |
| C16 | C18 | 1.534819 |
| C16 | N23 | 1.462768 |
| C18 | O24 | 1.199487 |
| C18 | O19 | 1.336225 |
| O19 | H20 | 0.975990 |
| H21 | N23 | 1.013116 |
| H22 | N23 | 1.011150 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.74766781813594 | Eh |
| Nuclear Repulsion | 828.76304743057813 | Eh |
| Electronic Energy | -1459.51071504121001 | Eh |
| One Electron Energy | -2488.04359691984291 | Eh |
| Two Electron Energy | 1028.53288187863291 | Eh |
| Potential Energy | -1258.96686473543014 | Eh |
| Kinetic Energy | 628.21919691729420 | Eh |
| Virial Ratio | 2.00402482272629 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.681577331 | 3.908950836 | 3.227373505 |
| y | 4.232741265 | -0.841673198 | 3.391068067 |
| z | 3.528714696 | -4.462359766 | -0.933645070 |
| μ [Debye] | 12.133451996 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.74766782 | Eh |
| Dispersion correction | -0.05194483 | Eh |
| Final Single Point Energy | -630.80714194 | Eh |
| Nuclear Repulsion | 828.76304743 | Eh |
| Zero point vibrational energy | 0.20872353 | Eh |
| Total enthalpy | -630.58502941 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0166242 | Eh |
| Rotational entropy | 0.01481562 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05116073 | Eh |
| Final Gibbs free energy | -630.63619013 | Eh |
Report data
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