GENERAL INFO
| Title: | /high-field_APCI Butanone_protonate_dimer_C20 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495063 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C8H17O2 |
| 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 | H14 | 1.070976 |
| O1 | C3 | 1.247428 |
| C2 | H7 | 1.097503 |
| C2 | C4 | 1.517047 |
| C2 | H6 | 1.095744 |
| C2 | C3 | 1.483222 |
| C3 | C5 | 1.480980 |
| C4 | H10 | 1.089464 |
| C4 | H8 | 1.087879 |
| C4 | H9 | 1.088657 |
| C5 | H12 | 1.087438 |
| C5 | H11 | 1.086936 |
| C5 | H13 | 1.095242 |
| O15 | C17 | 1.228211 |
| C16 | H21 | 1.094286 |
| C16 | C18 | 1.517400 |
| C16 | H20 | 1.095666 |
| C16 | C17 | 1.496948 |
| C17 | C19 | 1.491777 |
| C18 | H24 | 1.088171 |
| C18 | H22 | 1.091209 |
| C18 | H23 | 1.089396 |
| C19 | H25 | 1.088972 |
| C19 | H26 | 1.086328 |
| C19 | H27 | 1.093683 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -465.36520253903734 | Eh |
| Nuclear Repulsion | 559.79317991518315 | Eh |
| Electronic Energy | -1025.15838497833988 | Eh |
| One Electron Energy | -1727.76720011193811 | Eh |
| Two Electron Energy | 702.60881513359823 | Eh |
| Potential Energy | -928.56139719245766 | Eh |
| Kinetic Energy | 463.19619465342032 | Eh |
| Virial Ratio | 2.00468269798123 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.042754187 | -0.728499402 | -0.771253589 |
| y | 0.464698006 | -0.759740301 | -0.295042295 |
| z | 4.092741912 | -3.800013657 | 0.292728255 |
| μ [Debye] | 2.226899221 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -465.36520254 | Eh |
| Dispersion correction | -0.00991459 | Eh |
| Final Single Point Energy | -465.37794999 | Eh |
| Nuclear Repulsion | 559.79317992 | Eh |
| Zero point vibrational energy | 0.23909332 | Eh |
| Total enthalpy | -465.12360547 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02113283 | Eh |
| Rotational entropy | 0.01454774 | Eh |
| Translational entropy | 0.01939964 | Eh |
| Final entropy | 0.05508021 | Eh |
| Final Gibbs free energy | -465.17868568 | Eh |
Report data
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