GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_38 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479719 |
| 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 | 1.371303 |
| C1 | H7 | 1.082291 |
| C1 | C2 | 1.390739 |
| C2 | H8 | 1.082960 |
| C2 | C3 | 1.394500 |
| C3 | C4 | 1.398177 |
| C3 | C13 | 1.501515 |
| C4 | C5 | 1.386439 |
| C4 | H9 | 1.083638 |
| C5 | C6 | 1.376355 |
| C5 | H10 | 1.083802 |
| C6 | O11 | 1.494445 |
| O11 | H12 | 0.971971 |
| O11 | H25 | 0.971883 |
| C13 | H14 | 1.091959 |
| C13 | H15 | 1.092034 |
| C13 | C16 | 1.554093 |
| C16 | N23 | 1.445180 |
| C16 | C18 | 1.521945 |
| C16 | H17 | 1.092206 |
| C18 | O24 | 1.200035 |
| C18 | O19 | 1.342843 |
| O19 | H20 | 0.966644 |
| H21 | N23 | 1.010425 |
| H22 | N23 | 1.009420 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.74611677664484 | Eh |
| Nuclear Repulsion | 779.64294432007773 | Eh |
| Electronic Energy | -1410.38906129526413 | Eh |
| One Electron Energy | -2389.92805910171273 | Eh |
| Two Electron Energy | 979.53899780644861 | Eh |
| Potential Energy | -1258.96349235281605 | Eh |
| Kinetic Energy | 628.21737557617121 | Eh |
| Virial Ratio | 2.00402526465963 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.109483761 | 0.852523816 | 5.962007576 |
| y | 3.038375180 | -0.337550123 | 2.700825057 |
| z | 0.677077296 | -1.566749761 | -0.889672465 |
| μ [Debye] | 16.789630656 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.74611678 | Eh |
| Dispersion correction | -0.04941277 | Eh |
| Final Single Point Energy | -630.80084284 | Eh |
| Nuclear Repulsion | 779.64294432 | Eh |
| Zero point vibrational energy | 0.20756835 | Eh |
| Total enthalpy | -630.57937436 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01766599 | Eh |
| Rotational entropy | 0.01498139 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05236829 | Eh |
| Final Gibbs free energy | -630.63174266 | Eh |
Report data
This HTML file
