GENERAL INFO
| Title: | /high-field_APCI Hexanone_protonate_dimer_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495103 |
| 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 | 1.108510 |
| O1 | C6 | 1.247786 |
| C2 | C3 | 1.523786 |
| C2 | H9 | 1.092717 |
| C2 | H8 | 1.090926 |
| C2 | C4 | 1.547235 |
| C3 | H10 | 1.095213 |
| C3 | C5 | 1.522492 |
| C3 | H11 | 1.094297 |
| C4 | C6 | 1.484547 |
| C4 | H12 | 1.091322 |
| C4 | H13 | 1.089673 |
| C5 | H15 | 1.089539 |
| C5 | H16 | 1.090807 |
| C5 | H14 | 1.091025 |
| C6 | C7 | 1.478420 |
| C7 | H19 | 1.086039 |
| C7 | H17 | 1.088927 |
| C7 | H18 | 1.095030 |
| H20 | O21 | 1.320073 |
| O21 | C26 | 1.234624 |
| C22 | H29 | 1.092865 |
| C22 | C23 | 1.524121 |
| C22 | H28 | 1.091248 |
| C22 | C24 | 1.542262 |
| C23 | H30 | 1.094922 |
| C23 | C25 | 1.522459 |
| C23 | H31 | 1.095120 |
| C24 | H33 | 1.091537 |
| C24 | C26 | 1.494251 |
| C24 | H32 | 1.090521 |
| C25 | H35 | 1.089744 |
| C25 | H36 | 1.090850 |
| C25 | H34 | 1.091062 |
| C26 | C27 | 1.486541 |
| C27 | H37 | 1.093897 |
| C27 | H38 | 1.085983 |
| C27 | H39 | 1.089494 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -622.63975300481582 | Eh |
| Nuclear Repulsion | 981.09584520834585 | Eh |
| Electronic Energy | -1603.73560422992364 | Eh |
| One Electron Energy | -2774.49796105333189 | Eh |
| Two Electron Energy | 1170.76235682340825 | Eh |
| Potential Energy | -1242.28707930570545 | Eh |
| Kinetic Energy | 619.64732630088952 | Eh |
| Virial Ratio | 2.00482924169429 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.172210739 | -0.670667060 | -0.498456321 |
| y | 10.918876059 | -12.170212780 | -1.251336721 |
| z | -0.331202664 | 0.451473616 | 0.120270952 |
| μ [Debye] | 3.437322403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -622.639753 | Eh |
| Dispersion correction | -0.01760988 | Eh |
| Final Single Point Energy | -622.66052076 | Eh |
| Nuclear Repulsion | 981.09584521 | Eh |
| Zero point vibrational energy | 0.35434836 | Eh |
| Total enthalpy | -622.28575127 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03097455 | Eh |
| Rotational entropy | 0.01549538 | Eh |
| Translational entropy | 0.01986231 | Eh |
| Final entropy | 0.06633224 | Eh |
| Final Gibbs free energy | -622.35208351 | Eh |
Report data
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