GENERAL INFO
| Title: | /high-field_APCI Hexanone_protonate_dimer_C413 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495112 |
| 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 | 1.062904 |
| O1 | C6 | 1.249659 |
| C2 | H8 | 1.091775 |
| C2 | H9 | 1.091337 |
| C2 | C3 | 1.526716 |
| C2 | C4 | 1.523655 |
| C3 | C5 | 1.522215 |
| C3 | H10 | 1.094033 |
| C3 | H11 | 1.094785 |
| C4 | C6 | 1.480316 |
| C4 | H13 | 1.100113 |
| C4 | H12 | 1.094023 |
| C5 | H16 | 1.089454 |
| C5 | H15 | 1.090927 |
| C5 | H14 | 1.091302 |
| C6 | C7 | 1.480663 |
| C7 | H18 | 1.087144 |
| C7 | H19 | 1.095173 |
| C7 | H17 | 1.088580 |
| O21 | C26 | 1.230029 |
| C22 | H29 | 1.094596 |
| C22 | H28 | 1.093550 |
| C22 | C23 | 1.525080 |
| C22 | C24 | 1.519055 |
| C23 | C25 | 1.522102 |
| C23 | H30 | 1.093570 |
| C23 | H31 | 1.093413 |
| C24 | C26 | 1.495768 |
| C24 | H32 | 1.096508 |
| C24 | H33 | 1.095817 |
| C25 | H35 | 1.089117 |
| C25 | H34 | 1.092188 |
| C25 | H36 | 1.091820 |
| C26 | C27 | 1.491860 |
| C27 | H38 | 1.093739 |
| C27 | H37 | 1.086453 |
| C27 | H39 | 1.088647 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -622.64123266649858 | Eh |
| Nuclear Repulsion | 953.72169929253471 | Eh |
| Electronic Energy | -1576.36293968332484 | Eh |
| One Electron Energy | -2720.12002782899344 | Eh |
| Two Electron Energy | 1143.75708814566860 | Eh |
| Potential Energy | -1242.29461276590291 | Eh |
| Kinetic Energy | 619.65338009940444 | Eh |
| Virial Ratio | 2.00482181274734 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.737810319 | 0.449512399 | -0.288297920 |
| y | 10.360378337 | -12.316729693 | -1.956351356 |
| z | 2.953597350 | -2.728544359 | 0.225052991 |
| μ [Debye] | 5.058800766 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -622.64123267 | Eh |
| Dispersion correction | -0.0162069 | Eh |
| Final Single Point Energy | -622.65977301 | Eh |
| Nuclear Repulsion | 953.72169929 | Eh |
| Zero point vibrational energy | 0.35447939 | Eh |
| Total enthalpy | -622.28471401 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03175943 | Eh |
| Rotational entropy | 0.01562646 | Eh |
| Translational entropy | 0.01986231 | Eh |
| Final entropy | 0.0672482 | Eh |
| Final Gibbs free energy | -622.35196221 | Eh |
Report data
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