GENERAL INFO
| Title: | O-protonated_tyrosine_isomer_18 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479700 |
| 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 | 1.084521 |
| C1 | C2 | 1.390711 |
| C1 | C6 | 1.390893 |
| C2 | C3 | 1.392350 |
| C2 | H8 | 1.086316 |
| C3 | C4 | 1.398776 |
| C3 | C13 | 1.508029 |
| C4 | C5 | 1.379679 |
| C4 | H9 | 1.085730 |
| C5 | C6 | 1.398277 |
| C5 | H10 | 1.082644 |
| C6 | O11 | 1.349374 |
| O11 | H12 | 0.960977 |
| C13 | H14 | 1.093245 |
| C13 | H15 | 1.090494 |
| C13 | C16 | 1.541287 |
| C16 | N25 | 1.501170 |
| C16 | H17 | 1.088834 |
| C16 | C18 | 1.522061 |
| C18 | O20 | 1.320867 |
| C18 | O19 | 1.204536 |
| O20 | H21 | 0.969115 |
| H22 | N25 | 1.018791 |
| H23 | N25 | 1.029510 |
| H24 | N25 | 1.029842 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.82350658133100 | Eh |
| Nuclear Repulsion | 791.06400121159879 | Eh |
| Electronic Energy | -1421.88750788131733 | Eh |
| One Electron Energy | -2411.71285151460552 | Eh |
| Two Electron Energy | 989.82534363328818 | Eh |
| Potential Energy | -1259.13267450780086 | Eh |
| Kinetic Energy | 628.30916792646997 | Eh |
| Virial Ratio | 2.00400175388680 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.278041729 | -1.700303023 | -1.422261294 |
| y | -0.226567253 | -0.365036424 | -0.591603677 |
| z | 1.336550251 | -0.088619192 | 1.247931059 |
| μ [Debye] | 5.039016951 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.82350658 | Eh |
| Dispersion correction | -0.05068458 | Eh |
| Final Single Point Energy | -630.87904186 | Eh |
| Nuclear Repulsion | 791.06400121 | Eh |
| Zero point vibrational energy | 0.21067086 | Eh |
| Total enthalpy | -630.65527676 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01596172 | Eh |
| Rotational entropy | 0.01494111 | Eh |
| Translational entropy | 0.0197209 | Eh |
| Final entropy | 0.05062374 | Eh |
| Final Gibbs free energy | -630.7059005 | Eh |
Report data
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