GENERAL INFO
| Title: | N-protonated_tyrosine_isomer_6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479688 |
| 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 | H7 | 1.084786 |
| C1 | C2 | 1.385165 |
| C1 | C6 | 1.394971 |
| C2 | H8 | 1.084152 |
| C2 | C3 | 1.394951 |
| C3 | C4 | 1.398212 |
| C3 | C13 | 1.509814 |
| C4 | C5 | 1.385297 |
| C4 | H9 | 1.087324 |
| C5 | H10 | 1.082552 |
| C5 | C6 | 1.393397 |
| C6 | O11 | 1.349717 |
| O11 | H12 | 0.960967 |
| C13 | C16 | 1.535447 |
| C13 | H14 | 1.089726 |
| C13 | H15 | 1.092307 |
| C16 | H17 | 1.091872 |
| C16 | C18 | 1.528495 |
| C16 | N23 | 1.508023 |
| C18 | O24 | 1.190576 |
| C18 | O19 | 1.346435 |
| O19 | H20 | 0.968311 |
| H21 | N23 | 1.032145 |
| H22 | N23 | 1.021465 |
| N23 | H25 | 1.019353 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.81662380144132 | Eh |
| Nuclear Repulsion | 817.66909800289091 | Eh |
| Electronic Energy | -1448.48572172970398 | Eh |
| One Electron Energy | -2464.91543889657714 | Eh |
| Two Electron Energy | 1016.42971716687305 | Eh |
| Potential Energy | -1259.12740329008693 | Eh |
| Kinetic Energy | 628.31077948864549 | Eh |
| Virial Ratio | 2.00398822429059 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.755171924 | 2.386398123 | -2.368773801 |
| y | -1.831143702 | 2.797769871 | 0.966626169 |
| z | 2.402782956 | -0.874060597 | 1.528722359 |
| μ [Debye] | 7.575431209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.8166238 | Eh |
| Dispersion correction | -0.05192041 | Eh |
| Final Single Point Energy | -630.87328168 | Eh |
| Nuclear Repulsion | 817.669098 | Eh |
| Zero point vibrational energy | 0.21073686 | Eh |
| Total enthalpy | -630.64954665 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01574803 | Eh |
| Rotational entropy | 0.01487748 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05034642 | Eh |
| Final Gibbs free energy | -630.69989307 | Eh |
Report data
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