GENERAL INFO
| Title: | CBG_Ag_54 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280654 |
| 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 | 1.353238 |
| O1 | H48 | 0.958531 |
| O2 | C13 | 1.351586 |
| O2 | H49 | 0.958593 |
| C3 | C4 | 1.533511 |
| C3 | C5 | 1.527275 |
| C3 | H24 | 1.094944 |
| C3 | H25 | 1.094545 |
| C4 | C6 | 1.502054 |
| C4 | H27 | 1.092215 |
| C4 | H26 | 1.091157 |
| C5 | C7 | 1.528811 |
| C5 | H29 | 1.093808 |
| C5 | H28 | 1.093678 |
| C6 | C11 | 1.389650 |
| C6 | C10 | 1.389379 |
| C7 | C18 | 1.523871 |
| C7 | H30 | 1.093473 |
| C7 | H31 | 1.091792 |
| C8 | C9 | 1.520468 |
| C8 | C13 | 1.410661 |
| C8 | C12 | 1.410301 |
| C9 | C16 | 1.513437 |
| C9 | H32 | 1.089497 |
| C9 | H33 | 1.086149 |
| C10 | C12 | 1.391815 |
| C10 | H34 | 1.084665 |
| C11 | C13 | 1.389924 |
| C11 | H35 | 1.084383 |
| C14 | C15 | 1.511761 |
| C14 | C19 | 1.502577 |
| C14 | C16 | 1.344222 |
| C15 | C17 | 1.541745 |
| C15 | H37 | 1.092169 |
| C15 | H36 | 1.091969 |
| C16 | H38 | 1.087819 |
| C17 | C20 | 1.508425 |
| C17 | H39 | 1.093763 |
| C17 | H40 | 1.089512 |
| C18 | H42 | 1.092657 |
| C18 | H43 | 1.092308 |
| C18 | H41 | 1.089688 |
| C19 | H44 | 1.092366 |
| C19 | H46 | 1.091703 |
| C19 | H45 | 1.085983 |
| C20 | Ag56 | 2.321395 |
| C20 | C21 | 1.365281 |
| C20 | H47 | 1.089749 |
| C21 | Ag56 | 2.433683 |
| C21 | C22 | 1.508476 |
| C21 | C23 | 1.505391 |
| C22 | H51 | 1.092813 |
| C22 | H52 | 1.090549 |
| C22 | H50 | 1.089165 |
| C23 | H55 | 1.092883 |
| C23 | H54 | 1.090128 |
| C23 | H53 | 1.087494 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1116.88255591 | Eh |
| Nuclear Repulsion | 2480.61057084 | Eh |
| Electronic Energy | -3597.49312675 | Eh |
| One Electron Energy | -6487.42484767 | Eh |
| Two Electron Energy | 2889.93172091 | Eh |
| Potential Energy | -2138.55801328 | Eh |
| Kinetic Energy | 1021.67545737 | Eh |
| Virial Ratio | 2.09318722 | |
| Dispersion correction | -0.031616819 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -69.11666 | 69.87075 | 0.75409 |
| y | -34.72964 | 34.19126 | -0.53838 |
| z | -27.23175 | 27.57322 | 0.34147 |
| μ [Debye] | 2.50996 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1116.88255591 | Eh |
| Final Single Point Energy | -1116.9243942 | |
| Nuclear Repulsion | 2480.61057084 | Eh |
| Zero point vibrational energy | 0.49283777 | Eh |
| Dispersion correction | -0.031616819 | Eh |
| Total enthalpy | -1116.40259513 | Eh |
| Final Gibbs free energy | -1116.48618163 | Eh |
Report data
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