GENERAL INFO
| Title: | O-protonated_tyrosine_isomer_14 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479696 |
| 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 | 1.393864 |
| C1 | H7 | 1.082515 |
| C1 | C2 | 1.382432 |
| C2 | C3 | 1.393163 |
| C2 | H8 | 1.085765 |
| C3 | C4 | 1.390108 |
| C3 | C13 | 1.506666 |
| C4 | C5 | 1.385604 |
| C4 | H9 | 1.085899 |
| C5 | H10 | 1.084628 |
| C5 | C6 | 1.393436 |
| C6 | O11 | 1.352404 |
| O11 | H12 | 0.960589 |
| C13 | H14 | 1.094825 |
| C13 | C16 | 1.537890 |
| C13 | H15 | 1.094420 |
| C16 | C18 | 1.527209 |
| C16 | H17 | 1.088557 |
| C16 | N25 | 1.510917 |
| C18 | O19 | 1.206916 |
| C18 | O20 | 1.314987 |
| O20 | H21 | 0.969339 |
| H22 | N25 | 1.020132 |
| H23 | N25 | 1.019788 |
| H24 | N25 | 1.033387 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.81468249332761 | Eh |
| Nuclear Repulsion | 806.25573816098154 | Eh |
| Electronic Energy | -1437.07042161589652 | Eh |
| One Electron Energy | -2442.81005441423622 | Eh |
| Two Electron Energy | 1005.73963279833970 | Eh |
| Potential Energy | -1259.12101607816112 | Eh |
| Kinetic Energy | 628.30633358483340 | Eh |
| Virial Ratio | 2.00399223877656 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.656747185 | 0.876504107 | -3.780243078 |
| y | -6.329515354 | 4.419919043 | -1.909596312 |
| z | -2.119184170 | 0.822227506 | -1.296956663 |
| μ [Debye] | 11.258441516 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.81468249 | Eh |
| Dispersion correction | -0.05046125 | Eh |
| Final Single Point Energy | -630.8696312 | Eh |
| Nuclear Repulsion | 806.25573816 | Eh |
| Zero point vibrational energy | 0.21045566 | Eh |
| Total enthalpy | -630.64597301 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01627292 | Eh |
| Rotational entropy | 0.01488296 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05087679 | Eh |
| Final Gibbs free energy | -630.6968498 | Eh |
Report data
This HTML file
