GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag_2IPA_Iso1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254946 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H16O2Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ag1 | O24 | 2.143435 |
| C2 | C6 | 1.515772 |
| C2 | H5 | 1.092421 |
| C2 | H4 | 1.090045 |
| C2 | H3 | 1.089771 |
| C6 | C8 | 1.515246 |
| C6 | O12 | 1.447209 |
| C6 | H7 | 1.092621 |
| C8 | H10 | 1.092531 |
| C8 | H11 | 1.089733 |
| C8 | H9 | 1.089396 |
| O12 | H13 | 0.959518 |
| C14 | C18 | 1.514158 |
| C14 | H17 | 1.091931 |
| C14 | H15 | 1.089498 |
| C14 | H16 | 1.088739 |
| C18 | C20 | 1.514557 |
| C18 | O24 | 1.455383 |
| C18 | H19 | 1.091088 |
| C20 | H21 | 1.092251 |
| C20 | H22 | 1.091862 |
| C20 | H23 | 1.089636 |
| O24 | H25 | 0.989164 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -535.58864779 | Eh |
| Nuclear Repulsion | 592.16592160 | Eh |
| Electronic Energy | -1127.75456939 | Eh |
| One Electron Energy | -1952.38348808 | Eh |
| Two Electron Energy | 824.62891869 | Eh |
| Potential Energy | -978.91232376 | Eh |
| Kinetic Energy | 443.32367598 | Eh |
| Virial Ratio | 2.20812101 | |
| Dispersion correction | -0.010717856 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 90.00496 | -90.07753 | -0.07256 |
| y | 121.71739 | -122.13688 | -0.41950 |
| z | -21.75208 | 21.90760 | 0.15552 |
| μ [Debye] | 1.15205 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -535.58864779 | Eh |
| Final Single Point Energy | -535.59967037 | |
| Nuclear Repulsion | 592.1659216 | Eh |
| Zero point vibrational energy | 0.22077615 | Eh |
| Dispersion correction | -0.010717856 | Eh |
| Total enthalpy | -535.36365201 | Eh |
| Final Gibbs free energy | -535.42008543 | Eh |
Report data
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