GENERAL INFO
| Title: | /high-field_APCI Pentanone_protonate_dimer_C10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495089 |
| 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 | 1.100365 |
| O1 | C5 | 1.249081 |
| C2 | C3 | 1.547221 |
| C2 | H9 | 1.091146 |
| C2 | H10 | 1.089877 |
| C2 | C4 | 1.522124 |
| C3 | C5 | 1.487163 |
| C3 | H7 | 1.089516 |
| C3 | H8 | 1.091868 |
| C4 | H11 | 1.092355 |
| C4 | H12 | 1.091589 |
| C4 | H13 | 1.088736 |
| C5 | C6 | 1.475123 |
| C6 | H14 | 1.094565 |
| C6 | H16 | 1.085692 |
| C6 | H15 | 1.091172 |
| H17 | O18 | 1.333992 |
| O18 | C22 | 1.234454 |
| C19 | H26 | 1.091974 |
| C19 | H27 | 1.090011 |
| C19 | C21 | 1.522210 |
| C19 | C20 | 1.544059 |
| C20 | H25 | 1.090826 |
| C20 | C22 | 1.493927 |
| C20 | H24 | 1.090944 |
| C21 | H30 | 1.088930 |
| C21 | H29 | 1.092318 |
| C21 | H28 | 1.091803 |
| C22 | C23 | 1.486484 |
| C23 | H32 | 1.089660 |
| C23 | H33 | 1.086007 |
| C23 | H31 | 1.094018 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -544.00362290903047 | Eh |
| Nuclear Repulsion | 759.25137743107223 | Eh |
| Electronic Energy | -1303.25500246511410 | Eh |
| One Electron Energy | -2228.52834216132032 | Eh |
| Two Electron Energy | 925.27333969620611 | Eh |
| Potential Energy | -1085.43516401590568 | Eh |
| Kinetic Energy | 541.43154110687533 | Eh |
| Virial Ratio | 2.00475052080804 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.554443343 | 1.281747318 | -0.272696026 |
| y | 0.431075124 | -0.280582431 | 0.150492692 |
| z | 1.708964272 | -1.624426876 | 0.084537396 |
| μ [Debye] | 0.820326641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -544.00362291 | Eh |
| Dispersion correction | -0.01354144 | Eh |
| Final Single Point Energy | -544.02006853 | Eh |
| Nuclear Repulsion | 759.25137743 | Eh |
| Zero point vibrational energy | 0.29724464 | Eh |
| Total enthalpy | -543.70517631 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0260459 | Eh |
| Rotational entropy | 0.01507902 | Eh |
| Translational entropy | 0.01964979 | Eh |
| Final entropy | 0.06077471 | Eh |
| Final Gibbs free energy | -543.76595102 | Eh |
Report data
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