GENERAL INFO
| Title: | /high-field_APCI Butanone_protonate_dimer_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495060 |
| 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 | 1.194819 |
| O1 | C3 | 1.241382 |
| C2 | C4 | 1.527707 |
| C2 | H6 | 1.089038 |
| C2 | H7 | 1.097982 |
| C2 | C3 | 1.488727 |
| C3 | C5 | 1.485606 |
| C4 | H10 | 1.089929 |
| C4 | H9 | 1.087773 |
| C4 | H8 | 1.089240 |
| C5 | H12 | 1.093624 |
| C5 | H13 | 1.089888 |
| C5 | H11 | 1.086431 |
| H14 | O15 | 1.207353 |
| O15 | C17 | 1.240618 |
| C16 | C18 | 1.527711 |
| C16 | H20 | 1.089031 |
| C16 | H21 | 1.097909 |
| C16 | C17 | 1.489210 |
| C17 | C19 | 1.486123 |
| C18 | H24 | 1.089251 |
| C18 | H23 | 1.087793 |
| C18 | H22 | 1.089945 |
| C19 | H26 | 1.093573 |
| C19 | H27 | 1.089884 |
| C19 | H25 | 1.086467 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -465.36824096073360 | Eh |
| Nuclear Repulsion | 536.91032011907635 | Eh |
| Electronic Energy | -1002.27856651708055 | Eh |
| One Electron Energy | -1682.04163585581091 | Eh |
| Two Electron Energy | 679.76306933873036 | Eh |
| Potential Energy | -928.56081832005282 | Eh |
| Kinetic Energy | 463.19257735931922 | Eh |
| Virial Ratio | 2.00469710377014 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.010937810 | -0.041975835 | -0.031038025 |
| y | -0.032098051 | 0.030445584 | -0.001652467 |
| z | 1.801332047 | -1.960200849 | -0.158868802 |
| μ [Debye] | 0.411468234 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -465.36824096 | Eh |
| Dispersion correction | -0.00838118 | Eh |
| Final Single Point Energy | -465.37946586 | Eh |
| Nuclear Repulsion | 536.91032012 | Eh |
| Zero point vibrational energy | 0.23725717 | Eh |
| Total enthalpy | -465.12749279 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02017159 | Eh |
| Rotational entropy | 0.01461834 | Eh |
| Translational entropy | 0.01939964 | Eh |
| Final entropy | 0.05418957 | Eh |
| Final Gibbs free energy | -465.18168236 | Eh |
Report data
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