GENERAL INFO
| Title: | /high-field_APCI Hexanone_protonate_dimer_C100 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495104 |
| 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 | 1.339075 |
| O1 | C6 | 1.234109 |
| C2 | C4 | 1.538758 |
| C2 | H8 | 1.091396 |
| C2 | H9 | 1.091742 |
| C2 | C3 | 1.527819 |
| C3 | H11 | 1.096058 |
| C3 | H10 | 1.091190 |
| C3 | C5 | 1.524173 |
| C4 | H12 | 1.093914 |
| C4 | C6 | 1.494940 |
| C4 | H13 | 1.089506 |
| C5 | H14 | 1.089474 |
| C5 | H15 | 1.092133 |
| C5 | H16 | 1.091302 |
| C6 | C7 | 1.488871 |
| C7 | H17 | 1.086318 |
| C7 | H18 | 1.093622 |
| C7 | H19 | 1.088905 |
| H20 | O21 | 1.096970 |
| O21 | C26 | 1.249708 |
| C22 | C24 | 1.546528 |
| C22 | C23 | 1.524770 |
| C22 | H29 | 1.093431 |
| C22 | H28 | 1.092875 |
| C23 | H30 | 1.093178 |
| C23 | C25 | 1.522352 |
| C23 | H31 | 1.093341 |
| C24 | H33 | 1.090679 |
| C24 | H32 | 1.089978 |
| C24 | C26 | 1.482392 |
| C25 | H35 | 1.089162 |
| C25 | H34 | 1.091160 |
| C25 | H36 | 1.091322 |
| C26 | C27 | 1.476104 |
| C27 | H39 | 1.090612 |
| C27 | H37 | 1.085714 |
| C27 | H38 | 1.094641 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -622.63974404989062 | Eh |
| Nuclear Repulsion | 951.42372510754001 | Eh |
| Electronic Energy | -1574.06347544854725 | Eh |
| One Electron Energy | -2715.26190996774085 | Eh |
| Two Electron Energy | 1141.19843451919360 | Eh |
| Potential Energy | -1242.28663773557491 | Eh |
| Kinetic Energy | 619.64689368568418 | Eh |
| Virial Ratio | 2.00482992877832 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.126428058 | -0.787609585 | 0.338818473 |
| y | 2.605019865 | -2.731287877 | -0.126268011 |
| z | 1.549495286 | -1.963914403 | -0.414419117 |
| μ [Debye] | 1.397953713 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -622.63974405 | Eh |
| Dispersion correction | -0.01575186 | Eh |
| Final Single Point Energy | -622.65884184 | Eh |
| Nuclear Repulsion | 951.42372511 | Eh |
| Zero point vibrational energy | 0.35459207 | Eh |
| Total enthalpy | -622.28378675 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03179303 | Eh |
| Rotational entropy | 0.01566311 | Eh |
| Translational entropy | 0.01986231 | Eh |
| Final entropy | 0.06731845 | Eh |
| Final Gibbs free energy | -622.3511052 | Eh |
Report data
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