GENERAL INFO
| Title: | /high-field_APCI Hexanone_protonate_dimer_C108 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495106 |
| 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 | C6 | 1.232734 |
| C2 | H8 | 1.091324 |
| C2 | C3 | 1.528028 |
| C2 | H9 | 1.091603 |
| C2 | C4 | 1.539271 |
| C3 | H11 | 1.097074 |
| C3 | H10 | 1.091125 |
| C3 | C5 | 1.524202 |
| C4 | C6 | 1.495650 |
| C4 | H13 | 1.089668 |
| C4 | H12 | 1.093260 |
| C5 | H16 | 1.092549 |
| C5 | H14 | 1.090909 |
| C5 | H15 | 1.090102 |
| C6 | C7 | 1.489508 |
| C7 | H19 | 1.086394 |
| C7 | H17 | 1.093756 |
| C7 | H18 | 1.088742 |
| H20 | O21 | 1.087958 |
| O21 | C26 | 1.250334 |
| C22 | H28 | 1.093590 |
| C22 | C23 | 1.523816 |
| C22 | H29 | 1.092952 |
| C22 | C24 | 1.545373 |
| C23 | H31 | 1.092887 |
| C23 | C25 | 1.522423 |
| C23 | H30 | 1.093381 |
| C24 | H33 | 1.089486 |
| C24 | H32 | 1.091144 |
| C24 | C26 | 1.483159 |
| C25 | H34 | 1.091984 |
| C25 | H35 | 1.089060 |
| C25 | H36 | 1.091195 |
| C26 | C27 | 1.474925 |
| C27 | H39 | 1.091153 |
| C27 | H38 | 1.085624 |
| C27 | H37 | 1.094492 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -622.63977558607007 | Eh |
| Nuclear Repulsion | 958.72456005797608 | Eh |
| Electronic Energy | -1581.36433910883238 | Eh |
| One Electron Energy | -2729.83779716117488 | Eh |
| Two Electron Energy | 1148.47345805234249 | Eh |
| Potential Energy | -1242.28710415865226 | Eh |
| Kinetic Energy | 619.64732857258207 | Eh |
| Virial Ratio | 2.00482927445259 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.889167590 | -0.442180058 | 0.446987532 |
| y | 11.434078919 | -12.276557017 | -0.842478098 |
| z | 1.432268038 | -1.769573938 | -0.337305900 |
| μ [Debye] | 2.571292794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -622.63977559 | Eh |
| Dispersion correction | -0.01820766 | Eh |
| Final Single Point Energy | -622.66013215 | Eh |
| Nuclear Repulsion | 958.72456006 | Eh |
| Zero point vibrational energy | 0.35503856 | Eh |
| Total enthalpy | -622.28482962 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03062086 | Eh |
| Rotational entropy | 0.01546415 | Eh |
| Translational entropy | 0.01986231 | Eh |
| Final entropy | 0.06594733 | Eh |
| Final Gibbs free energy | -622.35077695 | Eh |
Report data
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