GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT Delta9_THC_Ag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291989 |
| 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 | 1.446371 |
| O1 | C11 | 1.345931 |
| O2 | C14 | 1.363709 |
| O2 | H46 | 0.958377 |
| C3 | C5 | 1.530118 |
| C3 | C4 | 1.529666 |
| C3 | C6 | 1.520376 |
| C3 | H24 | 1.101960 |
| C4 | C7 | 1.518213 |
| C4 | C9 | 1.518159 |
| C4 | H25 | 1.096288 |
| C5 | C12 | 1.523398 |
| C5 | C13 | 1.518375 |
| C6 | C8 | 1.527058 |
| C6 | H26 | 1.093169 |
| C6 | H27 | 1.088819 |
| C7 | C11 | 1.406595 |
| C7 | C14 | 1.403643 |
| C8 | C10 | 1.507975 |
| C8 | H29 | 1.094539 |
| C8 | H28 | 1.092381 |
| C9 | Ag54 | 2.288273 |
| C9 | C10 | 1.360892 |
| C9 | H30 | 1.086151 |
| C10 | C16 | 1.500265 |
| C11 | C15 | 1.391368 |
| C12 | H33 | 1.090824 |
| C12 | H32 | 1.089583 |
| C12 | H31 | 1.088900 |
| C13 | H36 | 1.090676 |
| C13 | H35 | 1.089089 |
| C13 | H34 | 1.088841 |
| C14 | C18 | 1.385151 |
| C15 | C17 | 1.383806 |
| C15 | H37 | 1.082336 |
| C16 | H40 | 1.092323 |
| C16 | H38 | 1.091004 |
| C16 | H39 | 1.088979 |
| C17 | C19 | 1.504670 |
| C17 | C18 | 1.391438 |
| C18 | H41 | 1.084616 |
| C19 | C20 | 1.541428 |
| C19 | H42 | 1.091774 |
| C19 | H43 | 1.091161 |
| C20 | C21 | 1.535709 |
| C20 | H44 | 1.093527 |
| C20 | H45 | 1.090476 |
| C21 | C22 | 1.530730 |
| C21 | H47 | 1.094962 |
| C21 | H48 | 1.091941 |
| C22 | C23 | 1.524710 |
| C22 | H50 | 1.092097 |
| C22 | H49 | 1.091389 |
| C23 | H52 | 1.113024 |
| C23 | H53 | 1.106507 |
| C23 | H51 | 1.090867 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1115.68257186 | Eh |
| Nuclear Repulsion | 2553.02101490 | Eh |
| Electronic Energy | -3668.70358676 | Eh |
| One Electron Energy | -6630.83635887 | Eh |
| Two Electron Energy | 2962.13277211 | Eh |
| Potential Energy | -2136.12804474 | Eh |
| Kinetic Energy | 1020.44547288 | Eh |
| Virial Ratio | 2.09332894 | |
| Dispersion correction | -0.034455287 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.20115 | -7.74942 | -0.54827 |
| y | 116.34174 | -118.04362 | -1.70189 |
| z | 27.10312 | -27.36317 | -0.26006 |
| μ [Debye] | 4.59261 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1115.68257186 | Eh |
| Final Single Point Energy | -1115.71703297 | |
| Nuclear Repulsion | 2553.0210149 | Eh |
| Zero point vibrational energy | 0.47398476 | Eh |
| Dispersion correction | -0.034455287 | Eh |
| Total enthalpy | -1115.21766184 | Eh |
| Final Gibbs free energy | -1115.29260299 | Eh |
Report data
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