GENERAL INFO
| Title: | /high-field_ESIneg 2Tertbutyl4methoxyphenol_C2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495187 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C11H15O2 |
| 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 | C8 | 1.268054 |
| O2 | C13 | 1.402055 |
| O2 | C10 | 1.399856 |
| C3 | C4 | 1.530770 |
| C3 | C6 | 1.531048 |
| C3 | C7 | 1.537571 |
| C3 | C5 | 1.537526 |
| C4 | C8 | 1.452234 |
| C4 | C9 | 1.387422 |
| C5 | H16 | 1.088990 |
| C5 | H15 | 1.093284 |
| C5 | H14 | 1.095922 |
| C6 | H18 | 1.092674 |
| C6 | H19 | 1.093775 |
| C6 | H17 | 1.092817 |
| C7 | H20 | 1.093424 |
| C7 | H22 | 1.089029 |
| C7 | H21 | 1.095921 |
| C8 | C11 | 1.431442 |
| C9 | H23 | 1.084496 |
| C9 | C10 | 1.388522 |
| C10 | C12 | 1.384560 |
| C11 | C12 | 1.380818 |
| C11 | H24 | 1.084918 |
| C12 | H25 | 1.086492 |
| C13 | H28 | 1.097339 |
| C13 | H27 | 1.092646 |
| C13 | H26 | 1.097217 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -578.72922308955481 | Eh |
| Nuclear Repulsion | 811.10710721982252 | Eh |
| Electronic Energy | -1389.83632929533110 | Eh |
| One Electron Energy | -2410.28639049202911 | Eh |
| Two Electron Energy | 1020.45006119669802 | Eh |
| Potential Energy | -1154.95226237937413 | Eh |
| Kinetic Energy | 576.22303928981921 | Eh |
| Virial Ratio | 2.00434932938958 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.416513826 | 7.331050604 | 0.914536778 |
| y | -9.581575180 | 7.726673712 | -1.854901468 |
| z | -3.211084383 | 2.813804866 | -0.397279517 |
| μ [Debye] | 5.352804501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -578.72922309 | Eh |
| Dispersion correction | -0.01139983 | Eh |
| Final Single Point Energy | -578.74176676 | Eh |
| Nuclear Repulsion | 811.10710722 | Eh |
| Zero point vibrational energy | 0.23697196 | Eh |
| Total enthalpy | -578.49069069 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01740153 | Eh |
| Rotational entropy | 0.01486471 | Eh |
| Translational entropy | 0.01969771 | Eh |
| Final entropy | 0.05196395 | Eh |
| Final Gibbs free energy | -578.54265464 | Eh |
Report data
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