GENERAL INFO
| Title: | /high-field_APCI Pentanone_protonate_dimer_C16 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495090 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C10H21O2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H17 | 1.198644 |
| O1 | C5 | 1.241916 |
| C2 | C3 | 1.544520 |
| C2 | H10 | 1.092459 |
| C2 | H9 | 1.092257 |
| C2 | C4 | 1.521584 |
| C3 | C5 | 1.488726 |
| C3 | H8 | 1.090334 |
| C3 | H7 | 1.091091 |
| C4 | H13 | 1.090693 |
| C4 | H11 | 1.090505 |
| C4 | H12 | 1.089024 |
| C5 | C6 | 1.480493 |
| C6 | H15 | 1.085733 |
| C6 | H16 | 1.090751 |
| C6 | H14 | 1.094099 |
| H17 | O18 | 1.205350 |
| O18 | C22 | 1.241506 |
| C19 | H26 | 1.092463 |
| C19 | C21 | 1.521593 |
| C19 | H27 | 1.092278 |
| C19 | C20 | 1.544377 |
| C20 | C22 | 1.489006 |
| C20 | H25 | 1.090358 |
| C20 | H24 | 1.091107 |
| C21 | H28 | 1.090703 |
| C21 | H29 | 1.090504 |
| C21 | H30 | 1.089028 |
| C22 | C23 | 1.480756 |
| C23 | H33 | 1.090742 |
| C23 | H32 | 1.085738 |
| C23 | H31 | 1.094077 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -544.00589131892957 | Eh |
| Nuclear Repulsion | 738.42120494743426 | Eh |
| Electronic Energy | -1282.42710039719486 | Eh |
| One Electron Energy | -2187.03485455230293 | Eh |
| Two Electron Energy | 904.60775415510807 | Eh |
| Potential Energy | -1085.42937906761790 | Eh |
| Kinetic Energy | 541.42348774868822 | Eh |
| Virial Ratio | 2.00476965559987 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.016232352 | -0.033816108 | -0.017583756 |
| y | -0.017108978 | 0.019839200 | 0.002730222 |
| z | 0.008855529 | -0.009320410 | -0.000464882 |
| μ [Debye] | 0.045245340 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -544.00589132 | Eh |
| Dispersion correction | -0.01186491 | Eh |
| Final Single Point Energy | -544.02008966 | Eh |
| Nuclear Repulsion | 738.42120495 | Eh |
| Zero point vibrational energy | 0.29490305 | Eh |
| Total enthalpy | -543.70765817 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02581763 | Eh |
| Rotational entropy | 0.01523075 | Eh |
| Translational entropy | 0.01964979 | Eh |
| Final entropy | 0.06069818 | Eh |
| Final Gibbs free energy | -543.76835635 | Eh |
Report data
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