GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_27 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479709 |
| 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 | 1.083794 |
| C1 | C2 | 1.386830 |
| C1 | C6 | 1.375239 |
| C2 | C3 | 1.395954 |
| C2 | H8 | 1.081134 |
| C3 | C4 | 1.394465 |
| C3 | C13 | 1.507280 |
| C4 | H9 | 1.083668 |
| C4 | C5 | 1.390032 |
| C5 | H10 | 1.082091 |
| C5 | C6 | 1.371103 |
| C6 | O11 | 1.496925 |
| O11 | H25 | 0.971692 |
| O11 | H12 | 0.971721 |
| C13 | C16 | 1.532492 |
| C13 | H14 | 1.093050 |
| C13 | H15 | 1.089258 |
| C16 | C18 | 1.522923 |
| C16 | H17 | 1.102416 |
| C16 | N23 | 1.456347 |
| C18 | O24 | 1.203422 |
| C18 | O19 | 1.341192 |
| O19 | H20 | 0.966503 |
| H21 | N23 | 1.011344 |
| H22 | N23 | 1.011211 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.74831617092332 | Eh |
| Nuclear Repulsion | 806.02799690389429 | Eh |
| Electronic Energy | -1436.77630956800704 | Eh |
| One Electron Energy | -2443.15434032185385 | Eh |
| Two Electron Energy | 1006.37803075384693 | Eh |
| Potential Energy | -1258.97349275289571 | Eh |
| Kinetic Energy | 628.22517658197239 | Eh |
| Virial Ratio | 2.00401629810935 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.880382878 | 2.449568243 | 4.329951122 |
| y | -3.572691370 | 4.860795801 | 1.288104431 |
| z | -0.186688415 | -2.405382694 | -2.592071109 |
| μ [Debye] | 13.238479096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.74831617 | Eh |
| Dispersion correction | -0.0497311 | Eh |
| Final Single Point Energy | -630.80712534 | Eh |
| Nuclear Repulsion | 806.0279969 | Eh |
| Zero point vibrational energy | 0.20786821 | Eh |
| Total enthalpy | -630.58554738 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01717053 | Eh |
| Rotational entropy | 0.01495166 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05184309 | Eh |
| Final Gibbs free energy | -630.63739047 | Eh |
Report data
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