GENERAL INFO
| Title: | HO-protonated_tyrosine_isomer_29 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479711 |
| 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 | 1.375284 |
| C1 | H7 | 1.083661 |
| C1 | C2 | 1.386252 |
| C2 | H8 | 1.083330 |
| C2 | C3 | 1.396037 |
| C3 | C4 | 1.393265 |
| C3 | C13 | 1.504123 |
| C4 | C5 | 1.388513 |
| C4 | H9 | 1.083097 |
| C5 | C6 | 1.371066 |
| C5 | H10 | 1.082060 |
| C6 | O11 | 1.494818 |
| O11 | H12 | 0.971513 |
| O11 | H25 | 0.972044 |
| C13 | C16 | 1.556651 |
| C13 | H14 | 1.091958 |
| C13 | H15 | 1.091741 |
| C16 | H17 | 1.091737 |
| C16 | C18 | 1.520108 |
| C16 | N23 | 1.444415 |
| C18 | O24 | 1.203556 |
| C18 | O19 | 1.342763 |
| O19 | H20 | 0.966285 |
| H21 | N23 | 1.010792 |
| H22 | N23 | 1.010355 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.74953485906872 | Eh |
| Nuclear Repulsion | 810.18559040920297 | Eh |
| Electronic Energy | -1440.93512859529619 | Eh |
| One Electron Energy | -2451.39965677380223 | Eh |
| Two Electron Energy | 1010.46452817850604 | Eh |
| Potential Energy | -1258.98834418249589 | Eh |
| Kinetic Energy | 628.23880932342706 | Eh |
| Virial Ratio | 2.00399645086929 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.306535693 | 4.036486105 | 4.343021798 |
| y | 2.834147126 | -0.565919968 | 2.268227158 |
| z | 3.657414066 | -4.961608981 | -1.304194915 |
| μ [Debye] | 12.887596952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.74953486 | Eh |
| Dispersion correction | -0.05033709 | Eh |
| Final Single Point Energy | -630.8049969 | Eh |
| Nuclear Repulsion | 810.18559041 | Eh |
| Zero point vibrational energy | 0.20761316 | Eh |
| Total enthalpy | -630.58353385 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01754879 | Eh |
| Rotational entropy | 0.01487447 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05214416 | Eh |
| Final Gibbs free energy | -630.63567801 | Eh |
Report data
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