GENERAL INFO
| Title: | CBG_Ag_62 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280652 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H32O2Ag |
| 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 | C12 | 1.351781 |
| O1 | H48 | 0.958990 |
| O2 | C13 | 1.347844 |
| O2 | H49 | 0.958413 |
| C3 | C4 | 1.536328 |
| C3 | C5 | 1.527781 |
| C3 | H24 | 1.092926 |
| C3 | H25 | 1.091625 |
| C4 | C6 | 1.505646 |
| C4 | H27 | 1.091888 |
| C4 | H26 | 1.091772 |
| C5 | C7 | 1.529135 |
| C5 | H29 | 1.094544 |
| C5 | H28 | 1.093049 |
| C6 | C10 | 1.410422 |
| C6 | C11 | 1.381328 |
| C7 | C18 | 1.524053 |
| C7 | H31 | 1.095069 |
| C7 | H30 | 1.092061 |
| C8 | C9 | 1.512821 |
| C8 | C12 | 1.402115 |
| C8 | C13 | 1.394076 |
| C9 | C16 | 1.519031 |
| C9 | H32 | 1.093383 |
| C9 | H33 | 1.087691 |
| C10 | Ag56 | 2.401271 |
| C10 | C12 | 1.405067 |
| C10 | H34 | 1.083273 |
| C11 | C13 | 1.397900 |
| C11 | H35 | 1.084558 |
| C14 | C15 | 1.507367 |
| C14 | C19 | 1.504423 |
| C14 | C16 | 1.335613 |
| C15 | C17 | 1.536274 |
| C15 | H37 | 1.093153 |
| C15 | H36 | 1.092080 |
| C16 | H38 | 1.086354 |
| C17 | C20 | 1.506419 |
| C17 | H39 | 1.094307 |
| C17 | H40 | 1.089458 |
| C18 | H41 | 1.091636 |
| C18 | H42 | 1.091496 |
| C18 | H43 | 1.089856 |
| C19 | H45 | 1.094793 |
| C19 | H46 | 1.090992 |
| C19 | H44 | 1.086686 |
| C20 | Ag56 | 2.323143 |
| C20 | C21 | 1.368175 |
| C20 | H47 | 1.090065 |
| C21 | Ag56 | 2.390393 |
| C21 | C22 | 1.508357 |
| C21 | C23 | 1.504503 |
| C22 | H50 | 1.093077 |
| C22 | H51 | 1.090429 |
| C22 | H52 | 1.089072 |
| C23 | H54 | 1.093000 |
| C23 | H53 | 1.090030 |
| C23 | H55 | 1.087323 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1116.87768100 | Eh |
| Nuclear Repulsion | 2502.62558826 | Eh |
| Electronic Energy | -3619.50326927 | Eh |
| One Electron Energy | -6531.03247047 | Eh |
| Two Electron Energy | 2911.52920120 | Eh |
| Potential Energy | -2138.54051302 | Eh |
| Kinetic Energy | 1021.66283202 | Eh |
| Virial Ratio | 2.09319596 | |
| Dispersion correction | -0.032698519 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -69.71317 | 70.87042 | 1.15725 |
| y | 23.17407 | -23.34654 | -0.17247 |
| z | -16.80229 | 15.84760 | -0.95470 |
| μ [Debye] | 3.83838 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1116.877681 | Eh |
| Final Single Point Energy | -1116.92002528 | |
| Nuclear Repulsion | 2502.62558826 | Eh |
| Zero point vibrational energy | 0.4929819 | Eh |
| Dispersion correction | -0.032698519 | Eh |
| Total enthalpy | -1116.39833843 | Eh |
| Final Gibbs free energy | -1116.48140863 | Eh |
Report data
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