GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT CBD_Ag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291999 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O2Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.346191 |
| O1 | H47 | 0.967358 |
| O2 | C12 | 1.352562 |
| O2 | H48 | 0.958437 |
| C3 | C4 | 1.550695 |
| C3 | C5 | 1.534795 |
| C3 | C10 | 1.510537 |
| C3 | H24 | 1.093531 |
| C4 | C7 | 1.513320 |
| C4 | C8 | 1.511811 |
| C4 | H25 | 1.091484 |
| C5 | C6 | 1.525903 |
| C5 | H27 | 1.092701 |
| C5 | H26 | 1.090954 |
| C6 | C9 | 1.506836 |
| C6 | H28 | 1.095441 |
| C6 | H29 | 1.092532 |
| C7 | C9 | 1.333282 |
| C7 | H30 | 1.085922 |
| C8 | C11 | 1.405937 |
| C8 | C12 | 1.393595 |
| C9 | C13 | 1.497656 |
| C10 | C14 | 1.496484 |
| C10 | C19 | 1.358132 |
| C11 | C16 | 1.402979 |
| C12 | C17 | 1.397551 |
| C13 | H33 | 1.092354 |
| C13 | H31 | 1.091980 |
| C13 | H32 | 1.088488 |
| C14 | H36 | 1.092495 |
| C14 | H34 | 1.089668 |
| C14 | H35 | 1.087944 |
| C15 | C18 | 1.506945 |
| C15 | C16 | 1.406737 |
| C15 | C17 | 1.382265 |
| C16 | H37 | 1.083008 |
| C17 | H38 | 1.084003 |
| C18 | C20 | 1.532110 |
| C18 | H40 | 1.092215 |
| C18 | H39 | 1.091455 |
| C19 | Ag54 | 2.342595 |
| C19 | H42 | 1.086873 |
| C19 | H41 | 1.084299 |
| C20 | C21 | 1.526288 |
| C20 | H43 | 1.093338 |
| C20 | H44 | 1.091406 |
| C21 | C22 | 1.526715 |
| C21 | H45 | 1.106187 |
| C21 | H46 | 1.092306 |
| C22 | C23 | 1.523250 |
| C22 | H49 | 1.092697 |
| C22 | H50 | 1.091156 |
| C23 | H51 | 1.105789 |
| C23 | H53 | 1.092391 |
| C23 | H52 | 1.089546 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1115.68149485 | Eh |
| Nuclear Repulsion | 2511.88057086 | Eh |
| Electronic Energy | -3627.56206572 | Eh |
| One Electron Energy | -6548.30563687 | Eh |
| Two Electron Energy | 2920.74357115 | Eh |
| Potential Energy | -2136.14176541 | Eh |
| Kinetic Energy | 1020.46027056 | Eh |
| Virial Ratio | 2.09331203 | |
| Dispersion correction | -0.033293478 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -73.29299 | 73.65009 | 0.35710 |
| y | 46.55666 | -47.22612 | -0.66945 |
| z | -29.28753 | 28.73375 | -0.55378 |
| μ [Debye] | 2.38761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1115.68149485 | Eh |
| Final Single Point Energy | -1115.71478956 | |
| Nuclear Repulsion | 2511.88057086 | Eh |
| Zero point vibrational energy | 0.47238335 | Eh |
| Dispersion correction | -0.033293478 | Eh |
| Total enthalpy | -1115.21580352 | Eh |
| Final Gibbs free energy | -1115.29373109 | Eh |
Report data
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