GENERAL INFO
| Title: | /high-field_ESIneg LTyrosine_C10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495215 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C9H10NO3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.249202 |
| O2 | H23 | 0.956356 |
| O2 | C13 | 1.374164 |
| O3 | C10 | 1.247333 |
| N4 | C6 | 1.471300 |
| N4 | H19 | 1.015428 |
| N4 | H20 | 1.018671 |
| C5 | C6 | 1.537108 |
| C5 | H15 | 1.093678 |
| C5 | H14 | 1.092866 |
| C5 | C7 | 1.508681 |
| C6 | H16 | 1.096406 |
| C6 | C10 | 1.568978 |
| C7 | C9 | 1.397459 |
| C7 | C8 | 1.388259 |
| C8 | H17 | 1.084783 |
| C8 | C11 | 1.391021 |
| C9 | H18 | 1.086569 |
| C9 | C12 | 1.383994 |
| C11 | H21 | 1.086450 |
| C11 | C13 | 1.384281 |
| C12 | H22 | 1.083093 |
| C12 | C13 | 1.388255 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -629.53556822358439 | Eh |
| Nuclear Repulsion | 758.09251742484150 | Eh |
| Electronic Energy | -1387.62809311235969 | Eh |
| One Electron Energy | -2376.25270976393949 | Eh |
| Two Electron Energy | 988.62461665157991 | Eh |
| Potential Energy | -1256.54246748239666 | Eh |
| Kinetic Energy | 627.00689925881238 | Eh |
| Virial Ratio | 2.00403292047944 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.445742916 | 2.734604575 | 4.180347491 |
| y | -3.784339186 | 2.628815187 | -1.155523999 |
| z | 5.275386187 | -3.718373397 | 1.557012789 |
| μ [Debye] | 11.712926678 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -629.53556822 | Eh |
| Dispersion correction | -0.0086225 | Eh |
| Final Single Point Energy | -629.54645636 | Eh |
| Nuclear Repulsion | 758.09251742 | Eh |
| Zero point vibrational energy | 0.18260418 | Eh |
| Total enthalpy | -629.35097769 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01575817 | Eh |
| Rotational entropy | 0.01496173 | Eh |
| Translational entropy | 0.01970515 | Eh |
| Final entropy | 0.05042505 | Eh |
| Final Gibbs free energy | -629.40140274 | Eh |
Report data
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