GENERAL INFO
| Title: | /high-field_APCI Butanone_protonate_dimer_C11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495061 |
| 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 | 1.145262 |
| O1 | C3 | 1.243790 |
| C2 | H6 | 1.097958 |
| C2 | C4 | 1.517717 |
| C2 | C3 | 1.483295 |
| C2 | H7 | 1.095146 |
| C3 | C5 | 1.485902 |
| C4 | H9 | 1.089166 |
| C4 | H10 | 1.087905 |
| C4 | H8 | 1.088580 |
| C5 | H11 | 1.087302 |
| C5 | H13 | 1.087940 |
| C5 | H12 | 1.094651 |
| H14 | O15 | 1.263895 |
| O15 | C17 | 1.237299 |
| C16 | H20 | 1.090362 |
| C16 | H21 | 1.089151 |
| C16 | C18 | 1.538604 |
| C16 | C17 | 1.489336 |
| C17 | C19 | 1.487370 |
| C18 | H23 | 1.087726 |
| C18 | H24 | 1.089100 |
| C18 | H22 | 1.090005 |
| C19 | H26 | 1.093825 |
| C19 | H27 | 1.090001 |
| C19 | H25 | 1.086763 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -465.37043018829405 | Eh |
| Nuclear Repulsion | 543.29970285243235 | Eh |
| Electronic Energy | -1008.67013556013455 | Eh |
| One Electron Energy | -1694.77662443688519 | Eh |
| Two Electron Energy | 686.10648887675063 | Eh |
| Potential Energy | -928.56392757246681 | Eh |
| Kinetic Energy | 463.19349738417282 | Eh |
| Virial Ratio | 2.00469983455384 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.560117647 | -0.841785921 | -0.281668274 |
| y | 1.359247280 | -1.597608947 | -0.238361667 |
| z | -1.154701263 | 1.304891392 | 0.150190129 |
| μ [Debye] | 1.012613453 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -465.37043019 | Eh |
| Dispersion correction | -0.00843577 | Eh |
| Final Single Point Energy | -465.38101013 | Eh |
| Nuclear Repulsion | 543.29970285 | Eh |
| Zero point vibrational energy | 0.23806196 | Eh |
| Total enthalpy | -465.12746543 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02204989 | Eh |
| Rotational entropy | 0.01466762 | Eh |
| Translational entropy | 0.01939964 | Eh |
| Final entropy | 0.05611715 | Eh |
| Final Gibbs free energy | -465.18358258 | Eh |
Report data
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