GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_37 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479718 |
| 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 | 1.374977 |
| C1 | H7 | 1.083743 |
| C1 | C2 | 1.387954 |
| C2 | C3 | 1.396025 |
| C2 | H8 | 1.081634 |
| C3 | C4 | 1.393963 |
| C3 | C13 | 1.504793 |
| C4 | H9 | 1.083312 |
| C4 | C5 | 1.388525 |
| C5 | C6 | 1.371033 |
| C5 | H10 | 1.081951 |
| C6 | O11 | 1.496087 |
| O11 | H25 | 0.971458 |
| O11 | H12 | 0.971872 |
| C13 | C16 | 1.554132 |
| C13 | H15 | 1.089593 |
| C13 | H14 | 1.092135 |
| C16 | C18 | 1.530803 |
| C16 | N23 | 1.450637 |
| C16 | H17 | 1.093379 |
| C18 | O24 | 1.198555 |
| C18 | O19 | 1.347077 |
| O19 | H20 | 0.962454 |
| H21 | N23 | 1.013944 |
| H22 | N23 | 1.010275 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.74403725737352 | Eh |
| Nuclear Repulsion | 823.29858299471471 | Eh |
| Electronic Energy | -1454.04262399382583 | Eh |
| One Electron Energy | -2477.19669682778795 | Eh |
| Two Electron Energy | 1023.15407283396212 | Eh |
| Potential Energy | -1258.95069933519449 | Eh |
| Kinetic Energy | 628.20666207782097 | Eh |
| Virial Ratio | 2.00403907715840 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.274604777 | 1.757116010 | 4.031720787 |
| y | -1.322713610 | 2.550713462 | 1.227999852 |
| z | 4.420584539 | -4.639607321 | -0.219022782 |
| μ [Debye] | 10.727088374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.74403726 | Eh |
| Dispersion correction | -0.05149287 | Eh |
| Final Single Point Energy | -630.8027065 | Eh |
| Nuclear Repulsion | 823.29858299 | Eh |
| Zero point vibrational energy | 0.20788307 | Eh |
| Total enthalpy | -630.58104503 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01736175 | Eh |
| Rotational entropy | 0.01484405 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05192671 | Eh |
| Final Gibbs free energy | -630.63297173 | Eh |
Report data
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