GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT Delta8_THC_Ag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291992 |
| 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 | C5 | 1.464487 |
| O1 | C10 | 1.330889 |
| O2 | C14 | 1.345749 |
| O2 | H46 | 0.959046 |
| C3 | C4 | 1.530739 |
| C3 | C5 | 1.529450 |
| C3 | C6 | 1.524569 |
| C3 | H24 | 1.099529 |
| C4 | C7 | 1.531105 |
| C4 | C8 | 1.511004 |
| C4 | H25 | 1.095294 |
| C5 | C11 | 1.522840 |
| C5 | C12 | 1.516548 |
| C6 | C13 | 1.501733 |
| C6 | H27 | 1.095218 |
| C6 | H26 | 1.091558 |
| C7 | C9 | 1.507545 |
| C7 | H29 | 1.105846 |
| C7 | H28 | 1.089356 |
| C8 | Ag54 | 2.450680 |
| C8 | C10 | 1.424089 |
| C8 | C14 | 1.418067 |
| C9 | C16 | 1.498605 |
| C9 | C13 | 1.328276 |
| C10 | C15 | 1.406020 |
| C11 | H32 | 1.090173 |
| C11 | H30 | 1.089127 |
| C11 | H31 | 1.089000 |
| C12 | H33 | 1.090205 |
| C12 | H35 | 1.089098 |
| C12 | H34 | 1.088698 |
| C13 | H36 | 1.084659 |
| C14 | C18 | 1.389823 |
| C15 | C17 | 1.389042 |
| C15 | H37 | 1.082454 |
| C16 | H38 | 1.093261 |
| C16 | H40 | 1.092529 |
| C16 | H39 | 1.088418 |
| C17 | C19 | 1.505124 |
| C17 | C18 | 1.393863 |
| C18 | H41 | 1.083984 |
| C19 | C20 | 1.538755 |
| C19 | H43 | 1.091349 |
| C19 | H42 | 1.090787 |
| C20 | C21 | 1.532144 |
| C20 | H45 | 1.094448 |
| C20 | H44 | 1.091050 |
| C21 | C22 | 1.528138 |
| C21 | H48 | 1.097884 |
| C21 | H47 | 1.091266 |
| C22 | C23 | 1.527564 |
| C22 | H50 | 1.092361 |
| C22 | H49 | 1.090547 |
| C23 | H52 | 1.117281 |
| C23 | H53 | 1.100542 |
| C23 | H51 | 1.088924 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1115.68055768 | Eh |
| Nuclear Repulsion | 2519.96436797 | Eh |
| Electronic Energy | -3635.64492565 | Eh |
| One Electron Energy | -6564.29565397 | Eh |
| Two Electron Energy | 2928.65072832 | Eh |
| Potential Energy | -2136.16459603 | Eh |
| Kinetic Energy | 1020.48403835 | Eh |
| Virial Ratio | 2.09328565 | |
| Dispersion correction | -0.032744409 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.00790 | 62.43343 | 1.42552 |
| y | 30.07469 | -30.58341 | -0.50873 |
| z | 61.72972 | -61.86589 | -0.13617 |
| μ [Debye] | 3.86275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1115.68055768 | Eh |
| Final Single Point Energy | -1115.71330247 | |
| Nuclear Repulsion | 2519.96436797 | Eh |
| Zero point vibrational energy | 0.4731252 | Eh |
| Dispersion correction | -0.032744409 | Eh |
| Total enthalpy | -1115.21436863 | Eh |
| Final Gibbs free energy | -1115.29072104 | Eh |
Report data
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