GENERAL INFO
| Title: | /high-field_ESIneg 2Tertbutyl4methoxyphenol_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495186 |
| 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 | 1.271007 |
| O2 | C10 | 1.395102 |
| O2 | C13 | 1.390658 |
| C3 | C4 | 1.530767 |
| C3 | C6 | 1.530973 |
| C3 | C5 | 1.537478 |
| C3 | C7 | 1.537473 |
| C4 | C9 | 1.384786 |
| C4 | C8 | 1.453201 |
| C5 | H15 | 1.093393 |
| C5 | H16 | 1.089136 |
| C5 | H14 | 1.095932 |
| C6 | H19 | 1.093826 |
| C6 | H18 | 1.092680 |
| C6 | H17 | 1.092675 |
| C7 | H22 | 1.093390 |
| C7 | H21 | 1.089142 |
| C7 | H20 | 1.095924 |
| C8 | C11 | 1.424048 |
| C9 | C10 | 1.390894 |
| C9 | H23 | 1.083589 |
| C10 | C12 | 1.383795 |
| C11 | H24 | 1.084968 |
| C11 | C12 | 1.388212 |
| C12 | H25 | 1.084200 |
| C13 | H27 | 1.098438 |
| C13 | H26 | 1.090867 |
| C13 | H28 | 1.098436 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -578.72842684981663 | Eh |
| Nuclear Repulsion | 808.29234690155442 | Eh |
| Electronic Energy | -1387.02077290846182 | Eh |
| One Electron Energy | -2404.64354602742969 | Eh |
| Two Electron Energy | 1017.62277311896776 | Eh |
| Potential Energy | -1154.94242599442828 | Eh |
| Kinetic Energy | 576.21399914461165 | Eh |
| Virial Ratio | 2.00436370464608 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.194868407 | 6.483122558 | 1.288254151 |
| y | -7.068926752 | 5.413421932 | -1.655504820 |
| z | -0.001833752 | 0.001327263 | -0.000506490 |
| μ [Debye] | 5.331899331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -578.72842685 | Eh |
| Dispersion correction | -0.01104985 | Eh |
| Final Single Point Energy | -578.74067333 | Eh |
| Nuclear Repulsion | 808.2923469 | Eh |
| Zero point vibrational energy | 0.23727311 | Eh |
| Total enthalpy | -578.48942872 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01703386 | Eh |
| Rotational entropy | 0.01487329 | Eh |
| Translational entropy | 0.01969771 | Eh |
| Final entropy | 0.05160486 | Eh |
| Final Gibbs free energy | -578.54103358 | Eh |
Report data
This HTML file
