GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT CBN_Ag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291994 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H26O2Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C3 | 1.455539 |
| O1 | C7 | 1.333777 |
| O2 | C14 | 1.340924 |
| O2 | H46 | 0.958939 |
| C3 | C9 | 1.528886 |
| C3 | C8 | 1.517562 |
| C3 | C4 | 1.513914 |
| C4 | C5 | 1.400049 |
| C4 | C13 | 1.386318 |
| C5 | C6 | 1.479163 |
| C5 | C15 | 1.395577 |
| C6 | C7 | 1.401809 |
| C6 | C14 | 1.401446 |
| C7 | C12 | 1.415120 |
| C8 | H24 | 1.089412 |
| C8 | H26 | 1.088442 |
| C8 | H25 | 1.088112 |
| C9 | H28 | 1.094724 |
| C9 | H27 | 1.093671 |
| C9 | H29 | 1.089069 |
| C10 | C11 | 1.508254 |
| C10 | C12 | 1.418048 |
| C10 | C17 | 1.374974 |
| C11 | C16 | 1.535916 |
| C11 | H30 | 1.092066 |
| C11 | H31 | 1.091213 |
| C12 | Ag50 | 2.281910 |
| C12 | H32 | 1.086330 |
| C13 | C20 | 1.382761 |
| C13 | H33 | 1.081641 |
| C14 | C17 | 1.403467 |
| C15 | C18 | 1.387849 |
| C15 | H34 | 1.077876 |
| C16 | C19 | 1.530356 |
| C16 | H36 | 1.096084 |
| C16 | H35 | 1.091339 |
| C17 | H37 | 1.084473 |
| C18 | C22 | 1.502826 |
| C18 | C20 | 1.389548 |
| C19 | C21 | 1.528980 |
| C19 | H39 | 1.099945 |
| C19 | H38 | 1.091635 |
| C20 | H40 | 1.083327 |
| C21 | C23 | 1.526579 |
| C21 | H42 | 1.092260 |
| C21 | H41 | 1.090599 |
| C22 | H45 | 1.091543 |
| C22 | H43 | 1.089772 |
| C22 | H44 | 1.088848 |
| C23 | H48 | 1.112484 |
| C23 | H49 | 1.101425 |
| C23 | H47 | 1.089419 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1113.27723911 | Eh |
| Nuclear Repulsion | 2371.55228113 | Eh |
| Electronic Energy | -3484.82952024 | Eh |
| One Electron Energy | -6265.78764388 | Eh |
| Two Electron Energy | 2780.95812364 | Eh |
| Potential Energy | -2131.45711903 | Eh |
| Kinetic Energy | 1018.17987992 | Eh |
| Virial Ratio | 2.09339937 | |
| Dispersion correction | -0.027388440 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -123.63697 | 125.81479 | 2.17782 |
| y | 43.91755 | -43.56203 | 0.35552 |
| z | -17.14359 | 17.90275 | 0.75916 |
| μ [Debye] | 5.93151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1113.27723911 | Eh |
| Final Single Point Energy | -1113.30462722 | |
| Nuclear Repulsion | 2371.55228113 | Eh |
| Zero point vibrational energy | 0.42668366 | Eh |
| Dispersion correction | -0.027388440 | Eh |
| Total enthalpy | -1112.85294875 | Eh |
| Final Gibbs free energy | -1112.92811244 | Eh |
Report data
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