GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag_1IPA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254951 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C3H8OAg |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ag1 | O12 | 2.192854 |
| C2 | C6 | 1.511549 |
| C2 | H5 | 1.091587 |
| C2 | H4 | 1.090768 |
| C2 | H3 | 1.089654 |
| C6 | C8 | 1.509923 |
| C6 | O12 | 1.464399 |
| C6 | H7 | 1.091740 |
| C8 | H10 | 1.099790 |
| C8 | H9 | 1.091372 |
| C8 | H11 | 1.089080 |
| O12 | H13 | 0.959424 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -341.17186075 | Eh |
| Nuclear Repulsion | 238.33770097 | Eh |
| Electronic Energy | -579.50956173 | Eh |
| One Electron Energy | -987.96806754 | Eh |
| Two Electron Energy | 408.45850581 | Eh |
| Potential Energy | -590.90102911 | Eh |
| Kinetic Energy | 249.72916835 | Eh |
| Virial Ratio | 2.36616745 | |
| Dispersion correction | -0.003660773 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.75004 | -59.69770 | 0.05234 |
| y | -31.16820 | 30.93278 | -0.23541 |
| z | -51.70452 | 51.66518 | -0.03933 |
| μ [Debye] | 0.62108 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -341.17186075 | Eh |
| Final Single Point Energy | -341.18178272 | |
| Nuclear Repulsion | 238.33770097 | Eh |
| Zero point vibrational energy | 0.10977375 | Eh |
| Dispersion correction | -0.003660773 | Eh |
| Total enthalpy | -341.06362384 | Eh |
| Final Gibbs free energy | -341.1045451 | Eh |
Report data
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