GENERAL INFO
| Title: | /high-field_APCI Hexanone_protonate_dimer_C157 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495108 |
| 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 | 1.097217 |
| O1 | C6 | 1.250076 |
| C2 | C4 | 1.537686 |
| C2 | H9 | 1.089949 |
| C2 | H8 | 1.093180 |
| C2 | C3 | 1.526936 |
| C3 | H11 | 1.093340 |
| C3 | H10 | 1.091323 |
| C3 | C5 | 1.523092 |
| C4 | H12 | 1.089790 |
| C4 | C6 | 1.481576 |
| C4 | H13 | 1.098482 |
| C5 | H14 | 1.093615 |
| C5 | H15 | 1.092396 |
| C5 | H16 | 1.089203 |
| C6 | C7 | 1.483029 |
| C7 | H18 | 1.086846 |
| C7 | H19 | 1.088461 |
| C7 | H17 | 1.093613 |
| H20 | O21 | 1.335927 |
| O21 | C26 | 1.234368 |
| C22 | H29 | 1.093026 |
| C22 | H28 | 1.094072 |
| C22 | C24 | 1.541791 |
| C22 | C23 | 1.524932 |
| C23 | H31 | 1.093400 |
| C23 | H30 | 1.093328 |
| C23 | C25 | 1.522369 |
| C24 | H32 | 1.089952 |
| C24 | H33 | 1.091292 |
| C24 | C26 | 1.488824 |
| C25 | H36 | 1.091418 |
| C25 | H34 | 1.091401 |
| C25 | H35 | 1.089308 |
| C26 | C27 | 1.490023 |
| C27 | H37 | 1.089986 |
| C27 | H39 | 1.086929 |
| C27 | H38 | 1.093481 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -622.64016806981942 | Eh |
| Nuclear Repulsion | 909.07368738182913 | Eh |
| Electronic Energy | -1531.71385440241829 | Eh |
| One Electron Energy | -2630.88077462163164 | Eh |
| Two Electron Energy | 1099.16692021921335 | Eh |
| Potential Energy | -1242.29008194240441 | Eh |
| Kinetic Energy | 619.64991387258499 | Eh |
| Virial Ratio | 2.00482571550530 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.532280968 | -3.451478063 | -0.919197096 |
| y | -1.582547323 | 1.695861390 | 0.113314067 |
| z | 2.283543692 | -2.607761594 | -0.324217902 |
| μ [Debye] | 2.494176930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -622.64016807 | Eh |
| Dispersion correction | -0.01446393 | Eh |
| Final Single Point Energy | -622.65718116 | Eh |
| Nuclear Repulsion | 909.07368738 | Eh |
| Zero point vibrational energy | 0.354495 | Eh |
| Total enthalpy | -622.28228963 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03139979 | Eh |
| Rotational entropy | 0.01577039 | Eh |
| Translational entropy | 0.01986231 | Eh |
| Final entropy | 0.0670325 | Eh |
| Final Gibbs free energy | -622.34932213 | Eh |
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