GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_35 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479716 |
| 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 | 1.370715 |
| C1 | H7 | 1.082147 |
| C1 | C2 | 1.391457 |
| C2 | C3 | 1.395177 |
| C2 | H8 | 1.083591 |
| C3 | C4 | 1.399445 |
| C3 | C13 | 1.507479 |
| C4 | H9 | 1.081617 |
| C4 | C5 | 1.386653 |
| C5 | C6 | 1.375546 |
| C5 | H10 | 1.083899 |
| C6 | O11 | 1.495905 |
| O11 | H12 | 0.972076 |
| O11 | H25 | 0.972068 |
| C13 | H15 | 1.091477 |
| C13 | C16 | 1.541748 |
| C13 | H14 | 1.089444 |
| C16 | C18 | 1.539154 |
| C16 | H17 | 1.093755 |
| C16 | N23 | 1.457146 |
| C18 | O19 | 1.328631 |
| C18 | O24 | 1.202538 |
| O19 | H20 | 0.975724 |
| H21 | N23 | 1.009509 |
| H22 | N23 | 1.011307 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.75065918186317 | Eh |
| Nuclear Repulsion | 810.86301169380249 | Eh |
| Electronic Energy | -1441.61367350438650 | Eh |
| One Electron Energy | -2452.23340025573998 | Eh |
| Two Electron Energy | 1010.61972675135360 | Eh |
| Potential Energy | -1258.96767696786583 | Eh |
| Kinetic Energy | 628.21701778600277 | Eh |
| Virial Ratio | 2.00403306711555 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.956291199 | 1.798974143 | 4.755265343 |
| y | 1.354434054 | 1.433561194 | 2.787995248 |
| z | 5.120114678 | -4.961497395 | 0.158617283 |
| μ [Debye] | 14.016955985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.75065918 | Eh |
| Dispersion correction | -0.05103861 | Eh |
| Final Single Point Energy | -630.80779686 | Eh |
| Nuclear Repulsion | 810.86301169 | Eh |
| Zero point vibrational energy | 0.2087049 | Eh |
| Total enthalpy | -630.58576675 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01638951 | Eh |
| Rotational entropy | 0.01490787 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05101828 | Eh |
| Final Gibbs free energy | -630.63678504 | Eh |
Report data
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