GENERAL INFO
| Title: | /high-field_APCI Hexanone_protonate_dimer_C166 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495109 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C12H25O2 |
| 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 | H20 | 1.093307 |
| O1 | C6 | 1.250475 |
| C2 | C4 | 1.539103 |
| C2 | H8 | 1.089945 |
| C2 | H9 | 1.092816 |
| C2 | C3 | 1.526841 |
| C3 | C5 | 1.523175 |
| C3 | H10 | 1.093624 |
| C3 | H11 | 1.091285 |
| C4 | C6 | 1.484827 |
| C4 | H12 | 1.097846 |
| C4 | H13 | 1.089907 |
| C5 | H15 | 1.093422 |
| C5 | H14 | 1.092098 |
| C5 | H16 | 1.089197 |
| C6 | C7 | 1.479248 |
| C7 | H18 | 1.086477 |
| C7 | H17 | 1.088277 |
| C7 | H19 | 1.094026 |
| O21 | C26 | 1.233558 |
| C22 | H29 | 1.093381 |
| C22 | H28 | 1.091269 |
| C22 | C24 | 1.534774 |
| C22 | C23 | 1.525095 |
| C23 | C25 | 1.522337 |
| C23 | H30 | 1.096520 |
| C23 | H31 | 1.093680 |
| C24 | H33 | 1.095330 |
| C24 | C26 | 1.492262 |
| C24 | H32 | 1.089488 |
| C25 | H36 | 1.091453 |
| C25 | H34 | 1.089355 |
| C25 | H35 | 1.091001 |
| C26 | C27 | 1.492523 |
| C27 | H38 | 1.089019 |
| C27 | H39 | 1.087086 |
| C27 | H37 | 1.093234 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -622.63944550946076 | Eh |
| Nuclear Repulsion | 934.03333184886287 | Eh |
| Electronic Energy | -1556.67278202168677 | Eh |
| One Electron Energy | -2680.60636470366990 | Eh |
| Two Electron Energy | 1123.93358268198313 | Eh |
| Potential Energy | -1242.29069743281798 | Eh |
| Kinetic Energy | 619.65125192335722 | Eh |
| Virial Ratio | 2.00482237964795 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.713268341 | -3.843306502 | -1.130038161 |
| y | -0.561304126 | 0.577272477 | 0.015968351 |
| z | -1.697044218 | 2.235453307 | 0.538409089 |
| μ [Debye] | 3.181946941 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -622.63944551 | Eh |
| Dispersion correction | -0.01545702 | Eh |
| Final Single Point Energy | -622.65745372 | Eh |
| Nuclear Repulsion | 934.03333185 | Eh |
| Zero point vibrational energy | 0.35460734 | Eh |
| Total enthalpy | -622.28258305 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03111956 | Eh |
| Rotational entropy | 0.01571049 | Eh |
| Translational entropy | 0.01986231 | Eh |
| Final entropy | 0.06669236 | Eh |
| Final Gibbs free energy | -622.34927541 | Eh |
Report data
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