GENERAL INFO
| Title: | /high-field_APCI Hexanone_protonate_dimer_C269 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495110 |
| 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 | 1.095903 |
| O1 | C6 | 1.249832 |
| C2 | H9 | 1.093607 |
| C2 | H8 | 1.091727 |
| C2 | C3 | 1.527609 |
| C2 | C4 | 1.548672 |
| C3 | H11 | 1.091625 |
| C3 | H10 | 1.093090 |
| C3 | C5 | 1.522760 |
| C4 | C6 | 1.476757 |
| C4 | H13 | 1.090253 |
| C4 | H12 | 1.089755 |
| C5 | H14 | 1.091501 |
| C5 | H15 | 1.089070 |
| C5 | H16 | 1.092053 |
| C6 | C7 | 1.481239 |
| C7 | H19 | 1.086547 |
| C7 | H18 | 1.089245 |
| C7 | H17 | 1.094941 |
| H20 | O21 | 1.338503 |
| O21 | C26 | 1.233836 |
| C22 | H28 | 1.091262 |
| C22 | C24 | 1.534562 |
| C22 | H29 | 1.093374 |
| C22 | C23 | 1.525114 |
| C23 | C25 | 1.522327 |
| C23 | H31 | 1.093666 |
| C23 | H30 | 1.096571 |
| C24 | H32 | 1.089490 |
| C24 | H33 | 1.095476 |
| C24 | C26 | 1.492075 |
| C25 | H35 | 1.090992 |
| C25 | H34 | 1.089356 |
| C25 | H36 | 1.091451 |
| C26 | C27 | 1.492314 |
| C27 | H37 | 1.093233 |
| C27 | H39 | 1.087101 |
| C27 | H38 | 1.089052 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -622.64129636196230 | Eh |
| Nuclear Repulsion | 898.62634248999291 | Eh |
| Electronic Energy | -1521.26763678591169 | Eh |
| One Electron Energy | -2610.04884469320314 | Eh |
| Two Electron Energy | 1088.78120790729145 | Eh |
| Potential Energy | -1242.28712448664692 | Eh |
| Kinetic Energy | 619.64582812468450 | Eh |
| Virial Ratio | 2.00483416187331 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.037919094 | 0.614024888 | -0.423894205 |
| y | 2.946093479 | -3.180395613 | -0.234302134 |
| z | 1.373363476 | -1.443892627 | -0.070529151 |
| μ [Debye] | 1.244074841 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -622.64129636 | Eh |
| Dispersion correction | -0.0140406 | Eh |
| Final Single Point Energy | -622.65764019 | Eh |
| Nuclear Repulsion | 898.62634249 | Eh |
| Zero point vibrational energy | 0.35449116 | Eh |
| Total enthalpy | -622.28263147 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03180973 | Eh |
| Rotational entropy | 0.01577967 | Eh |
| Translational entropy | 0.01986231 | Eh |
| Final entropy | 0.06745171 | Eh |
| Final Gibbs free energy | -622.35008318 | Eh |
Report data
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