GENERAL INFO
| Title: | /high-field_APCI Pentanone_protonate_dimer_C103 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495092 |
| 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 | 1.112209 |
| O1 | C5 | 1.247754 |
| C2 | H10 | 1.092612 |
| C2 | H9 | 1.091357 |
| C2 | C3 | 1.539752 |
| C2 | C4 | 1.521970 |
| C3 | C5 | 1.485265 |
| C3 | H7 | 1.096067 |
| C3 | H8 | 1.089569 |
| C4 | H11 | 1.090819 |
| C4 | H13 | 1.088785 |
| C4 | H12 | 1.090660 |
| C5 | C6 | 1.479653 |
| C6 | H16 | 1.086363 |
| C6 | H14 | 1.088548 |
| C6 | H15 | 1.094829 |
| H17 | O18 | 1.313191 |
| O18 | C22 | 1.234895 |
| C19 | H27 | 1.092147 |
| C19 | H26 | 1.090079 |
| C19 | C21 | 1.522864 |
| C19 | C20 | 1.536220 |
| C20 | C22 | 1.491366 |
| C20 | H25 | 1.095232 |
| C20 | H24 | 1.089461 |
| C21 | H29 | 1.088864 |
| C21 | H28 | 1.090941 |
| C21 | H30 | 1.093328 |
| C22 | C23 | 1.491519 |
| C23 | H33 | 1.088906 |
| C23 | H31 | 1.087057 |
| C23 | H32 | 1.093474 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -544.00519698117239 | Eh |
| Nuclear Repulsion | 721.00023183345434 | Eh |
| Electronic Energy | -1265.00543210173441 | Eh |
| One Electron Energy | -2152.34604264947393 | Eh |
| Two Electron Energy | 887.34061054773952 | Eh |
| Potential Energy | -1085.42217206738997 | Eh |
| Kinetic Energy | 541.41697508621769 | Eh |
| Virial Ratio | 2.00478045945002 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.367515397 | -0.998382658 | -0.630867261 |
| y | -2.461469272 | 2.602088090 | 0.140618818 |
| z | -3.702625225 | 4.452887736 | 0.750262511 |
| μ [Debye] | 2.517100078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -544.00519698 | Eh |
| Dispersion correction | -0.01148321 | Eh |
| Final Single Point Energy | -544.01911772 | Eh |
| Nuclear Repulsion | 721.00023183 | Eh |
| Zero point vibrational energy | 0.29646988 | Eh |
| Total enthalpy | -543.70470803 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02691777 | Eh |
| Rotational entropy | 0.01531586 | Eh |
| Translational entropy | 0.01964979 | Eh |
| Final entropy | 0.06188342 | Eh |
| Final Gibbs free energy | -543.76659146 | Eh |
Report data
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