GENERAL INFO
| Title: | /high-field_APCI Pentanone_protonate_dimer_C49 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495091 |
| 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 | 1.107515 |
| O1 | C5 | 1.248284 |
| C2 | C4 | 1.521912 |
| C2 | H9 | 1.091550 |
| C2 | C3 | 1.547440 |
| C2 | H10 | 1.092620 |
| C3 | H7 | 1.089820 |
| C3 | C5 | 1.479400 |
| C3 | H8 | 1.090740 |
| C4 | H13 | 1.088986 |
| C4 | H12 | 1.090523 |
| C4 | H11 | 1.090398 |
| C5 | C6 | 1.481255 |
| C6 | H14 | 1.094679 |
| C6 | H16 | 1.089862 |
| C6 | H15 | 1.086423 |
| H17 | O18 | 1.318402 |
| O18 | C22 | 1.235101 |
| C19 | C20 | 1.542865 |
| C19 | C21 | 1.521983 |
| C19 | H26 | 1.091877 |
| C19 | H27 | 1.092961 |
| C20 | H25 | 1.090051 |
| C20 | H24 | 1.091205 |
| C20 | C22 | 1.488767 |
| C21 | H30 | 1.089140 |
| C21 | H29 | 1.090622 |
| C21 | H28 | 1.090691 |
| C22 | C23 | 1.489239 |
| C23 | H33 | 1.093517 |
| C23 | H31 | 1.090133 |
| C23 | H32 | 1.086871 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -544.00633545572259 | Eh |
| Nuclear Repulsion | 709.21646035116021 | Eh |
| Electronic Energy | -1253.22280401331568 | Eh |
| One Electron Energy | -2128.89245285822517 | Eh |
| Two Electron Energy | 875.66964884490949 | Eh |
| Potential Energy | -1085.42365857329969 | Eh |
| Kinetic Energy | 541.41732311757698 | Eh |
| Virial Ratio | 2.00478191632886 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.004971510 | -0.503974603 | -0.499003093 |
| y | 0.723406865 | -0.800702938 | -0.077296073 |
| z | 4.166781690 | -4.699134363 | -0.532352673 |
| μ [Debye] | 1.865025362 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -544.00633546 | Eh |
| Dispersion correction | -0.01085442 | Eh |
| Final Single Point Energy | -544.01950439 | Eh |
| Nuclear Repulsion | 709.21646035 | Eh |
| Zero point vibrational energy | 0.29673902 | Eh |
| Total enthalpy | -543.70472447 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02690404 | Eh |
| Rotational entropy | 0.01534061 | Eh |
| Translational entropy | 0.01964979 | Eh |
| Final entropy | 0.06189444 | Eh |
| Final Gibbs free energy | -543.76661891 | Eh |
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