GENERAL INFO
| Title: | O-protonated_tyrosine_isomer_15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479697 |
| 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 | 1.084661 |
| C1 | C2 | 1.384543 |
| C1 | C6 | 1.395369 |
| C2 | C3 | 1.394252 |
| C2 | H8 | 1.084706 |
| C3 | C4 | 1.397751 |
| C3 | C13 | 1.508478 |
| C4 | C5 | 1.385495 |
| C4 | H9 | 1.087004 |
| C5 | C6 | 1.393161 |
| C5 | H10 | 1.082528 |
| C6 | O11 | 1.349324 |
| O11 | H12 | 0.960947 |
| C13 | H14 | 1.089806 |
| C13 | C16 | 1.538972 |
| C13 | H15 | 1.091773 |
| C16 | H17 | 1.091465 |
| C16 | N25 | 1.502137 |
| C16 | C18 | 1.528050 |
| C18 | O19 | 1.204318 |
| C18 | O20 | 1.321668 |
| O20 | H21 | 0.968872 |
| H22 | N25 | 1.017465 |
| H23 | N25 | 1.031861 |
| H24 | N25 | 1.031936 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.82248194455144 | Eh |
| Nuclear Repulsion | 817.25220023660791 | Eh |
| Electronic Energy | -1448.07468038031311 | Eh |
| One Electron Energy | -2464.07504483721004 | Eh |
| Two Electron Energy | 1016.00036445689693 | Eh |
| Potential Energy | -1259.13689853145343 | Eh |
| Kinetic Energy | 628.31441658690210 | Eh |
| Virial Ratio | 2.00399173612994 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.907235202 | 0.648511233 | -2.258723969 |
| y | -2.757626489 | 1.706100942 | -1.051525548 |
| z | -3.262753457 | 3.218172357 | -0.044581100 |
| μ [Debye] | 6.333886958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.82248194 | Eh |
| Dispersion correction | -0.05185482 | Eh |
| Final Single Point Energy | -630.87944031 | Eh |
| Nuclear Repulsion | 817.25220024 | Eh |
| Zero point vibrational energy | 0.2107696 | Eh |
| Total enthalpy | -630.65577261 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01553737 | Eh |
| Rotational entropy | 0.01487688 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05013516 | Eh |
| Final Gibbs free energy | -630.70590777 | Eh |
Report data
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