GENERAL INFO
| Title: | /high-field_APCI Pentanone_protonate_dimer_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495088 |
| 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 | 1.201715 |
| O1 | C5 | 1.241081 |
| C2 | H10 | 1.091733 |
| C2 | H9 | 1.089880 |
| C2 | C4 | 1.521844 |
| C2 | C3 | 1.545822 |
| C3 | H8 | 1.090120 |
| C3 | H7 | 1.091167 |
| C3 | C5 | 1.489322 |
| C4 | H11 | 1.091665 |
| C4 | H13 | 1.088812 |
| C4 | H12 | 1.092211 |
| C5 | C6 | 1.482251 |
| C6 | H15 | 1.094486 |
| C6 | H14 | 1.085981 |
| C6 | H16 | 1.089316 |
| H17 | O18 | 1.201900 |
| O18 | C22 | 1.241072 |
| C19 | C20 | 1.545815 |
| C19 | H26 | 1.089879 |
| C19 | C21 | 1.521838 |
| C19 | H27 | 1.091732 |
| C20 | H24 | 1.090126 |
| C20 | H25 | 1.091166 |
| C20 | C22 | 1.489333 |
| C21 | H29 | 1.088814 |
| C21 | H28 | 1.091661 |
| C21 | H30 | 1.092214 |
| C22 | C23 | 1.482249 |
| C23 | H31 | 1.094470 |
| C23 | H32 | 1.085971 |
| C23 | H33 | 1.089342 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -544.00390804180631 | Eh |
| Nuclear Repulsion | 768.98272423766900 | Eh |
| Electronic Energy | -1312.98663129483612 | Eh |
| One Electron Energy | -2247.97395607816316 | Eh |
| Two Electron Energy | 934.98732478332715 | Eh |
| Potential Energy | -1085.43146590721244 | Eh |
| Kinetic Energy | 541.42755786540613 | Eh |
| Virial Ratio | 2.00475843931284 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.004560295 | -0.005256568 | -0.000696273 |
| y | -0.001086855 | 0.001377762 | 0.000290908 |
| z | -6.377609648 | 7.008689211 | 0.631079563 |
| μ [Debye] | 1.604077919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -544.00390804 | Eh |
| Dispersion correction | -0.01415408 | Eh |
| Final Single Point Energy | -544.02115011 | Eh |
| Nuclear Repulsion | 768.98272424 | Eh |
| Zero point vibrational energy | 0.29516868 | Eh |
| Total enthalpy | -543.70869429 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02485769 | Eh |
| Rotational entropy | 0.01501092 | Eh |
| Translational entropy | 0.01964979 | Eh |
| Final entropy | 0.0595184 | Eh |
| Final Gibbs free energy | -543.76821269 | Eh |
Report data
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