GENERAL INFO
| Title: | /high-field_APCI Pentanone_protonate_dimer_C106 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495093 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C10H21O2 |
| 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 | H17 | 1.103505 |
| O1 | C5 | 1.247479 |
| C2 | C3 | 1.524212 |
| C2 | C4 | 1.523926 |
| C2 | H10 | 1.090727 |
| C2 | H9 | 1.090268 |
| C3 | C5 | 1.482662 |
| C3 | H7 | 1.100072 |
| C3 | H8 | 1.093696 |
| C4 | H11 | 1.088758 |
| C4 | H13 | 1.091541 |
| C4 | H12 | 1.091284 |
| C5 | C6 | 1.482711 |
| C6 | H14 | 1.094943 |
| C6 | H15 | 1.088945 |
| C6 | H16 | 1.086826 |
| H17 | O18 | 1.323680 |
| O18 | C22 | 1.233630 |
| C19 | C20 | 1.522956 |
| C19 | C21 | 1.523892 |
| C19 | H26 | 1.090540 |
| C19 | H27 | 1.091058 |
| C20 | C22 | 1.492075 |
| C20 | H25 | 1.098463 |
| C20 | H24 | 1.093986 |
| C21 | H30 | 1.089080 |
| C21 | H28 | 1.091478 |
| C21 | H29 | 1.091380 |
| C22 | C23 | 1.490959 |
| C23 | H32 | 1.093686 |
| C23 | H31 | 1.089298 |
| C23 | H33 | 1.087228 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -544.00573301676343 | Eh |
| Nuclear Repulsion | 732.57957978573882 | Eh |
| Electronic Energy | -1276.58531913039178 | Eh |
| One Electron Energy | -2175.50939393247108 | Eh |
| Two Electron Energy | 898.92407480207930 | Eh |
| Potential Energy | -1085.41966901798264 | Eh |
| Kinetic Energy | 541.41393600121921 | Eh |
| Virial Ratio | 2.00478708958747 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.060651729 | -0.379136148 | -0.439787878 |
| y | 0.498482955 | -0.487436336 | 0.011046618 |
| z | 4.398127416 | -4.764312184 | -0.366184768 |
| μ [Debye] | 1.454891713 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -544.00573302 | Eh |
| Dispersion correction | -0.01170599 | Eh |
| Final Single Point Energy | -544.0203273 | Eh |
| Nuclear Repulsion | 732.57957979 | Eh |
| Zero point vibrational energy | 0.29620841 | Eh |
| Total enthalpy | -543.70625267 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02649019 | Eh |
| Rotational entropy | 0.01521862 | Eh |
| Translational entropy | 0.01964979 | Eh |
| Final entropy | 0.0613586 | Eh |
| Final Gibbs free energy | -543.76761127 | Eh |
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