GENERAL INFO
| Title: | /high-field_APCI Hexanone_protonate_dimer_C104 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495105 |
| 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 | 1.101692 |
| O1 | C6 | 1.249485 |
| C2 | C3 | 1.527215 |
| C2 | H9 | 1.092182 |
| C2 | H8 | 1.093532 |
| C2 | C4 | 1.548013 |
| C3 | H10 | 1.091661 |
| C3 | C5 | 1.522896 |
| C3 | H11 | 1.093320 |
| C4 | C6 | 1.481900 |
| C4 | H13 | 1.090783 |
| C4 | H12 | 1.089229 |
| C5 | H14 | 1.089042 |
| C5 | H16 | 1.091908 |
| C5 | H15 | 1.091387 |
| C6 | C7 | 1.476533 |
| C7 | H18 | 1.090414 |
| C7 | H17 | 1.085747 |
| C7 | H19 | 1.094698 |
| H20 | O21 | 1.331925 |
| O21 | C26 | 1.234790 |
| C22 | H28 | 1.093761 |
| C22 | H29 | 1.093896 |
| C22 | C23 | 1.524631 |
| C22 | C24 | 1.541157 |
| C23 | H30 | 1.093582 |
| C23 | H31 | 1.093212 |
| C23 | C25 | 1.522339 |
| C24 | H33 | 1.090497 |
| C24 | C26 | 1.493221 |
| C24 | H32 | 1.091440 |
| C25 | H36 | 1.089244 |
| C25 | H35 | 1.091557 |
| C25 | H34 | 1.091267 |
| C26 | C27 | 1.485191 |
| C27 | H37 | 1.093674 |
| C27 | H38 | 1.085846 |
| C27 | H39 | 1.090715 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -622.64125297131193 | Eh |
| Nuclear Repulsion | 932.15076359048874 | Eh |
| Electronic Energy | -1554.79202121532148 | Eh |
| One Electron Energy | -2676.87949377534142 | Eh |
| Two Electron Energy | 1122.08747256001993 | Eh |
| Potential Energy | -1242.29046146778205 | Eh |
| Kinetic Energy | 619.64920849647012 | Eh |
| Virial Ratio | 2.00482861017785 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.548683812 | 0.049191690 | -0.499492122 |
| y | 6.619331633 | -7.384797401 | -0.765465769 |
| z | -0.009662737 | 0.066377221 | 0.056714483 |
| μ [Debye] | 2.327719095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -622.64125297 | Eh |
| Dispersion correction | -0.01477103 | Eh |
| Final Single Point Energy | -622.65851605 | Eh |
| Nuclear Repulsion | 932.15076359 | Eh |
| Zero point vibrational energy | 0.35434802 | Eh |
| Total enthalpy | -622.28357559 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03230046 | Eh |
| Rotational entropy | 0.01576278 | Eh |
| Translational entropy | 0.01986231 | Eh |
| Final entropy | 0.06792555 | Eh |
| Final Gibbs free energy | -622.35150114 | Eh |
Report data
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