GENERAL INFO
| Title: | /high-field_APCI Hexanone_protonate_dimer_C475 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495113 |
| 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 | 1.100501 |
| O1 | C6 | 1.249219 |
| C2 | H8 | 1.092959 |
| C2 | H9 | 1.092673 |
| C2 | C3 | 1.527436 |
| C2 | C4 | 1.540587 |
| C3 | H11 | 1.093221 |
| C3 | H10 | 1.091432 |
| C3 | C5 | 1.522969 |
| C4 | H12 | 1.095648 |
| C4 | C6 | 1.478592 |
| C4 | H13 | 1.089327 |
| C5 | H14 | 1.091769 |
| C5 | H16 | 1.089075 |
| C5 | H15 | 1.092087 |
| C6 | C7 | 1.483285 |
| C7 | H17 | 1.086933 |
| C7 | H18 | 1.094783 |
| C7 | H19 | 1.088206 |
| H20 | O21 | 1.331649 |
| O21 | C26 | 1.234535 |
| C22 | H29 | 1.093081 |
| C22 | H28 | 1.094147 |
| C22 | C24 | 1.534289 |
| C22 | C23 | 1.525064 |
| C23 | H30 | 1.093777 |
| C23 | H31 | 1.093396 |
| C23 | C25 | 1.522239 |
| C24 | H33 | 1.089503 |
| C24 | C26 | 1.490428 |
| C24 | H32 | 1.096625 |
| C25 | H36 | 1.091423 |
| C25 | H34 | 1.089278 |
| C25 | H35 | 1.091429 |
| C26 | C27 | 1.491601 |
| C27 | H39 | 1.087111 |
| C27 | H38 | 1.093425 |
| C27 | H37 | 1.089068 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -622.64106544055301 | Eh |
| Nuclear Repulsion | 877.97425272322698 | Eh |
| Electronic Energy | -1500.61531749545748 | Eh |
| One Electron Energy | -2568.92444246515151 | Eh |
| Two Electron Energy | 1068.30912496969404 | Eh |
| Potential Energy | -1242.28424339425055 | Eh |
| Kinetic Energy | 619.64317795369766 | Eh |
| Virial Ratio | 2.00483808681112 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.515772539 | -1.183892619 | -0.668120079 |
| y | -1.685039645 | 1.884323797 | 0.199284152 |
| z | 1.133285971 | -1.302175037 | -0.168889066 |
| μ [Debye] | 1.823413907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -622.64106544 | Eh |
| Dispersion correction | -0.0134062 | Eh |
| Final Single Point Energy | -622.65691007 | Eh |
| Nuclear Repulsion | 877.97425272 | Eh |
| Zero point vibrational energy | 0.35408269 | Eh |
| Total enthalpy | -622.28215111 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03239633 | Eh |
| Rotational entropy | 0.01575736 | Eh |
| Translational entropy | 0.01986231 | Eh |
| Final entropy | 0.06801601 | Eh |
| Final Gibbs free energy | -622.35016712 | Eh |
Report data
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