GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_26 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479708 |
| 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 | 1.083516 |
| C1 | C6 | 1.373536 |
| C1 | C2 | 1.386465 |
| C2 | C3 | 1.393402 |
| C2 | H8 | 1.082836 |
| C3 | C4 | 1.392997 |
| C3 | C13 | 1.505748 |
| C4 | C5 | 1.387869 |
| C4 | H9 | 1.083367 |
| C5 | C6 | 1.372090 |
| C5 | H10 | 1.081997 |
| C6 | O11 | 1.495049 |
| O11 | H25 | 0.971567 |
| O11 | H12 | 0.972369 |
| C13 | H15 | 1.092408 |
| C13 | H14 | 1.092663 |
| C13 | C16 | 1.543840 |
| C16 | C18 | 1.536330 |
| C16 | H17 | 1.093970 |
| C16 | N23 | 1.458142 |
| C18 | O24 | 1.202718 |
| C18 | O19 | 1.329982 |
| O19 | H20 | 0.977515 |
| H21 | N23 | 1.010635 |
| H22 | N23 | 1.011630 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.75032192966000 | Eh |
| Nuclear Repulsion | 818.42045178221383 | Eh |
| Electronic Energy | -1449.17077561957012 | Eh |
| One Electron Energy | -2467.59061035310424 | Eh |
| Two Electron Energy | 1018.41983473353412 | Eh |
| Potential Energy | -1258.97242475734311 | Eh |
| Kinetic Energy | 628.22210282768322 | Eh |
| Virial Ratio | 2.00402440329717 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.745305915 | 3.389304200 | 4.134610115 |
| y | -5.122585689 | 5.228007470 | 0.105421781 |
| z | 1.535563172 | -2.842463600 | -1.306900428 |
| μ [Debye] | 11.025106556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.75032193 | Eh |
| Dispersion correction | -0.05103023 | Eh |
| Final Single Point Energy | -630.8087441 | Eh |
| Nuclear Repulsion | 818.42045178 | Eh |
| Zero point vibrational energy | 0.20842121 | Eh |
| Total enthalpy | -630.58681116 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0168352 | Eh |
| Rotational entropy | 0.01485257 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05140867 | Eh |
| Final Gibbs free energy | -630.63821982 | Eh |
Report data
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