GENERAL INFO
| Title: | /high-field_APCI Hexanone_protonate_dimer_C129 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495107 |
| 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 | 1.073896 |
| O1 | C6 | 1.251815 |
| C2 | C3 | 1.526697 |
| C2 | H9 | 1.093611 |
| C2 | H8 | 1.092260 |
| C2 | C4 | 1.547803 |
| C3 | H11 | 1.091707 |
| C3 | C5 | 1.522968 |
| C3 | H10 | 1.092927 |
| C4 | C6 | 1.481707 |
| C4 | H12 | 1.089522 |
| C4 | H13 | 1.090323 |
| C5 | H15 | 1.091211 |
| C5 | H14 | 1.092502 |
| C5 | H16 | 1.089015 |
| C6 | C7 | 1.474218 |
| C7 | H17 | 1.085657 |
| C7 | H18 | 1.091101 |
| C7 | H19 | 1.094650 |
| O21 | C26 | 1.231211 |
| C22 | H29 | 1.091305 |
| C22 | C23 | 1.525030 |
| C22 | C24 | 1.535248 |
| C22 | H28 | 1.093774 |
| C23 | H30 | 1.093653 |
| C23 | H31 | 1.096618 |
| C23 | C25 | 1.522239 |
| C24 | H33 | 1.089728 |
| C24 | H32 | 1.093547 |
| C24 | C26 | 1.501395 |
| C25 | H34 | 1.090777 |
| C25 | H36 | 1.092446 |
| C25 | H35 | 1.089260 |
| C26 | C27 | 1.485260 |
| C27 | H37 | 1.092659 |
| C27 | H38 | 1.092684 |
| C27 | H39 | 1.085855 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -622.63854312860758 | Eh |
| Nuclear Repulsion | 988.19565305961180 | Eh |
| Electronic Energy | -1610.83420033510401 | Eh |
| One Electron Energy | -2788.51176945215320 | Eh |
| Two Electron Energy | 1177.67756911704919 | Eh |
| Potential Energy | -1242.29237667219286 | Eh |
| Kinetic Energy | 619.65383354358528 | Eh |
| Virial Ratio | 2.00481673706100 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.517713448 | -1.165476559 | -0.647763111 |
| y | 11.236536373 | -12.101447970 | -0.864911597 |
| z | -1.054948580 | 1.356212750 | 0.301264170 |
| μ [Debye] | 2.851382174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -622.63854313 | Eh |
| Dispersion correction | -0.01898464 | Eh |
| Final Single Point Energy | -622.6599823 | Eh |
| Nuclear Repulsion | 988.19565306 | Eh |
| Zero point vibrational energy | 0.3552708 | Eh |
| Total enthalpy | -622.28444815 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03053881 | Eh |
| Rotational entropy | 0.01540869 | Eh |
| Translational entropy | 0.01986231 | Eh |
| Final entropy | 0.06580981 | Eh |
| Final Gibbs free energy | -622.35025797 | Eh |
Report data
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