GENERAL INFO
| Title: | N-protonated_tyrosine_isomer_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479686 |
| 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 | 1.398268 |
| C1 | H7 | 1.082637 |
| C1 | C2 | 1.379692 |
| C2 | C3 | 1.398770 |
| C2 | H8 | 1.085728 |
| C3 | C4 | 1.392342 |
| C3 | C13 | 1.508070 |
| C4 | C5 | 1.390716 |
| C4 | H9 | 1.086304 |
| C5 | H10 | 1.084511 |
| C5 | C6 | 1.390887 |
| C6 | O11 | 1.349385 |
| O11 | H12 | 0.960977 |
| C13 | H14 | 1.093248 |
| C13 | C16 | 1.541278 |
| C13 | H15 | 1.090502 |
| C16 | N23 | 1.501150 |
| C16 | H17 | 1.088840 |
| C16 | C18 | 1.522089 |
| C18 | O24 | 1.204512 |
| C18 | O19 | 1.320912 |
| O19 | H20 | 0.969122 |
| H21 | N23 | 1.029535 |
| H22 | N23 | 1.029818 |
| N23 | H25 | 1.018794 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.82350640294453 | Eh |
| Nuclear Repulsion | 791.06298531257062 | Eh |
| Electronic Energy | -1421.88649101259216 | Eh |
| One Electron Energy | -2411.71086424975920 | Eh |
| Two Electron Energy | 989.82437323716704 | Eh |
| Potential Energy | -1259.13263386082940 | Eh |
| Kinetic Energy | 628.30912745788487 | Eh |
| Virial Ratio | 2.00400181826935 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.435823780 | -1.654387881 | -1.218564100 |
| y | 0.686270863 | 0.527742495 | 1.214013358 |
| z | 1.120519923 | -0.135789030 | 0.984730893 |
| μ [Debye] | 5.037906367 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.8235064 | Eh |
| Dispersion correction | -0.05068548 | Eh |
| Final Single Point Energy | -630.87903822 | Eh |
| Nuclear Repulsion | 791.06298531 | Eh |
| Zero point vibrational energy | 0.21066951 | Eh |
| Total enthalpy | -630.65527379 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01596371 | Eh |
| Rotational entropy | 0.01494111 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05062572 | Eh |
| Final Gibbs free energy | -630.7058995 | Eh |
Report data
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