GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_39 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479720 |
| 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 | 1.372309 |
| C1 | H7 | 1.082033 |
| C1 | C2 | 1.387452 |
| C2 | H8 | 1.083457 |
| C2 | C3 | 1.393709 |
| C3 | C4 | 1.393161 |
| C3 | C13 | 1.505538 |
| C4 | C5 | 1.386686 |
| C4 | H9 | 1.082558 |
| C5 | C6 | 1.373627 |
| C5 | H10 | 1.083558 |
| C6 | O11 | 1.495548 |
| O11 | H12 | 0.971493 |
| O11 | H25 | 0.972147 |
| C13 | C16 | 1.544651 |
| C13 | H14 | 1.090922 |
| C13 | H15 | 1.093367 |
| C16 | H17 | 1.092840 |
| C16 | C18 | 1.540362 |
| C16 | N23 | 1.441264 |
| C18 | O24 | 1.201833 |
| C18 | O19 | 1.337643 |
| O19 | H20 | 0.965923 |
| H21 | N23 | 1.007579 |
| H22 | N23 | 1.006694 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.74282792218128 | Eh |
| Nuclear Repulsion | 810.14411721068291 | Eh |
| Electronic Energy | -1440.88694751153434 | Eh |
| One Electron Energy | -2451.02222077339138 | Eh |
| Two Electron Energy | 1010.13527326185715 | Eh |
| Potential Energy | -1258.95850254257857 | Eh |
| Kinetic Energy | 628.21567462039741 | Eh |
| Virial Ratio | 2.00402274792540 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.224526009 | 4.699433158 | 3.474907148 |
| y | 2.606941542 | -0.494538577 | 2.112402966 |
| z | 3.869059036 | -4.786853764 | -0.917794728 |
| μ [Debye] | 10.596454714 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.74282792 | Eh |
| Dispersion correction | -0.05060501 | Eh |
| Final Single Point Energy | -630.80060418 | Eh |
| Nuclear Repulsion | 810.14411721 | Eh |
| Zero point vibrational energy | 0.20725222 | Eh |
| Total enthalpy | -630.57949513 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01740983 | Eh |
| Rotational entropy | 0.01488381 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05201455 | Eh |
| Final Gibbs free energy | -630.63150968 | Eh |
Report data
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