GENERAL INFO
| Title: | /high-field_APCI Hexanone_protonate_dimer_C279 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495111 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C12H25O2 |
| 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 | H20 | 1.111703 |
| O1 | C6 | 1.246739 |
| C2 | H8 | 1.090032 |
| C2 | H9 | 1.091499 |
| C2 | C3 | 1.527512 |
| C2 | C4 | 1.529646 |
| C3 | H11 | 1.091290 |
| C3 | C5 | 1.523292 |
| C3 | H10 | 1.093633 |
| C4 | H13 | 1.091970 |
| C4 | C6 | 1.484117 |
| C4 | H12 | 1.099854 |
| C5 | H14 | 1.094699 |
| C5 | H16 | 1.091652 |
| C5 | H15 | 1.089158 |
| C6 | C7 | 1.483080 |
| C7 | H19 | 1.086246 |
| C7 | H17 | 1.090650 |
| C7 | H18 | 1.093615 |
| H20 | O21 | 1.310337 |
| O21 | C26 | 1.235416 |
| C22 | H29 | 1.092935 |
| C22 | H28 | 1.094079 |
| C22 | C23 | 1.524928 |
| C22 | C24 | 1.542290 |
| C23 | H31 | 1.093389 |
| C23 | H30 | 1.093303 |
| C23 | C25 | 1.522377 |
| C24 | H33 | 1.091203 |
| C24 | C26 | 1.487782 |
| C24 | H32 | 1.089932 |
| C25 | H36 | 1.091416 |
| C25 | H34 | 1.091369 |
| C25 | H35 | 1.089294 |
| C26 | C27 | 1.489529 |
| C27 | H39 | 1.089954 |
| C27 | H38 | 1.086911 |
| C27 | H37 | 1.093546 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -622.63984939103557 | Eh |
| Nuclear Repulsion | 918.24725939109510 | Eh |
| Electronic Energy | -1540.88711042585533 | Eh |
| One Electron Energy | -2649.24173818528925 | Eh |
| Two Electron Energy | 1108.35462775943392 | Eh |
| Potential Energy | -1242.29096005923338 | Eh |
| Kinetic Energy | 619.65111066819793 | Eh |
| Virial Ratio | 2.00482326049511 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.748024994 | -4.697947303 | -0.949922309 |
| y | -0.064076376 | -0.111878095 | -0.175954471 |
| z | -0.240881769 | 0.273980418 | 0.033098649 |
| μ [Debye] | 2.457023341 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -622.63984939 | Eh |
| Dispersion correction | -0.01452611 | Eh |
| Final Single Point Energy | -622.65768649 | Eh |
| Nuclear Repulsion | 918.24725939 | Eh |
| Zero point vibrational energy | 0.35387147 | Eh |
| Total enthalpy | -622.28333977 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0316058 | Eh |
| Rotational entropy | 0.01574508 | Eh |
| Translational entropy | 0.01986231 | Eh |
| Final entropy | 0.0672132 | Eh |
| Final Gibbs free energy | -622.35055297 | Eh |
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