GENERAL INFO
| Title: | /high-field_ESIneg LTyrosine_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495214 |
| 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 | 1.246241 |
| O2 | C13 | 1.373125 |
| O2 | H23 | 0.956582 |
| O3 | C10 | 1.249906 |
| N4 | H20 | 1.018144 |
| N4 | H19 | 1.014657 |
| N4 | C6 | 1.464127 |
| C5 | H14 | 1.094257 |
| C5 | C6 | 1.531500 |
| C5 | H15 | 1.090087 |
| C5 | C7 | 1.508697 |
| C6 | C10 | 1.569043 |
| C6 | H16 | 1.097316 |
| C7 | C9 | 1.390935 |
| C7 | C8 | 1.395277 |
| C8 | H17 | 1.084892 |
| C8 | C11 | 1.384737 |
| C9 | H18 | 1.084855 |
| C9 | C12 | 1.388949 |
| C11 | C13 | 1.388715 |
| C11 | H21 | 1.086336 |
| C12 | C13 | 1.383628 |
| C12 | H22 | 1.082832 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -629.53970385832895 | Eh |
| Nuclear Repulsion | 778.16559612019489 | Eh |
| Electronic Energy | -1407.70530011566007 | Eh |
| One Electron Energy | -2416.45931209554465 | Eh |
| Two Electron Energy | 1008.75401197988469 | Eh |
| Potential Energy | -1256.52771179327192 | Eh |
| Kinetic Energy | 626.98800793494297 | Eh |
| Virial Ratio | 2.00406976830672 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.522068532 | 2.228273364 | 3.750341896 |
| y | -4.761531226 | 3.920621370 | -0.840909856 |
| z | 0.674089527 | -0.237985031 | 0.436104496 |
| μ [Debye] | 9.831989050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -629.53970386 | Eh |
| Dispersion correction | -0.00942591 | Eh |
| Final Single Point Energy | -629.55107481 | Eh |
| Nuclear Repulsion | 778.16559612 | Eh |
| Zero point vibrational energy | 0.18291414 | Eh |
| Total enthalpy | -629.35537355 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01545985 | Eh |
| Rotational entropy | 0.01487662 | Eh |
| Translational entropy | 0.01970515 | Eh |
| Final entropy | 0.05004162 | Eh |
| Final Gibbs free energy | -629.40541518 | Eh |
Report data
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