GENERAL INFO
| Title: | /high-field_APCI Butanone_protonate_dimer_C13 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495062 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C8H17O2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H14 | 1.196531 |
| O1 | C3 | 1.241481 |
| C2 | H7 | 1.089669 |
| C2 | C4 | 1.539290 |
| C2 | H6 | 1.090167 |
| C2 | C3 | 1.491335 |
| C3 | C5 | 1.480207 |
| C4 | H10 | 1.089412 |
| C4 | H8 | 1.089622 |
| C4 | H9 | 1.087615 |
| C5 | H12 | 1.094382 |
| C5 | H13 | 1.085755 |
| C5 | H11 | 1.090483 |
| H14 | O15 | 1.207171 |
| O15 | C17 | 1.240832 |
| C16 | H20 | 1.089695 |
| C16 | H21 | 1.090184 |
| C16 | C18 | 1.539118 |
| C16 | C17 | 1.491752 |
| C17 | C19 | 1.480636 |
| C18 | H24 | 1.087630 |
| C18 | H23 | 1.089625 |
| C18 | H22 | 1.089436 |
| C19 | H26 | 1.094329 |
| C19 | H25 | 1.085765 |
| C19 | H27 | 1.090480 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -465.36856478812365 | Eh |
| Nuclear Repulsion | 556.09344908837659 | Eh |
| Electronic Energy | -1021.46201939605021 | Eh |
| One Electron Energy | -1720.17313479470795 | Eh |
| Two Electron Energy | 698.71111539865774 | Eh |
| Potential Energy | -928.56573664914345 | Eh |
| Kinetic Energy | 463.19717186101974 | Eh |
| Virial Ratio | 2.00468783718687 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.011258193 | -0.035354617 | -0.024096424 |
| y | 0.023333037 | -0.031244936 | -0.007911899 |
| z | -0.008294657 | 0.004840092 | -0.003454565 |
| μ [Debye] | 0.065060587 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -465.36856479 | Eh |
| Dispersion correction | -0.00920973 | Eh |
| Final Single Point Energy | -465.37994487 | Eh |
| Nuclear Repulsion | 556.09344909 | Eh |
| Zero point vibrational energy | 0.23754057 | Eh |
| Total enthalpy | -465.12758276 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02051413 | Eh |
| Rotational entropy | 0.01460126 | Eh |
| Translational entropy | 0.01939964 | Eh |
| Final entropy | 0.05451502 | Eh |
| Final Gibbs free energy | -465.18209778 | Eh |
Report data
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