GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT CBC_Ag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292002 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O2Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C3 | 1.456622 |
| O1 | C6 | 1.336482 |
| O2 | C15 | 1.343094 |
| O2 | H47 | 0.958607 |
| C3 | C4 | 1.541237 |
| C3 | C7 | 1.522535 |
| C3 | C5 | 1.503298 |
| C4 | C8 | 1.538906 |
| C4 | H25 | 1.093049 |
| C4 | H24 | 1.090917 |
| C5 | C11 | 1.327089 |
| C5 | H26 | 1.083015 |
| C6 | C13 | 1.412303 |
| C6 | C9 | 1.396982 |
| C7 | H27 | 1.089706 |
| C7 | H28 | 1.089523 |
| C7 | H29 | 1.088653 |
| C8 | C18 | 1.509932 |
| C8 | H30 | 1.094421 |
| C8 | H31 | 1.090537 |
| C9 | C11 | 1.457591 |
| C9 | C15 | 1.393501 |
| C10 | C12 | 1.508209 |
| C10 | C13 | 1.414865 |
| C10 | C16 | 1.380943 |
| C11 | H32 | 1.080848 |
| C12 | C14 | 1.530430 |
| C12 | H33 | 1.093220 |
| C12 | H34 | 1.091483 |
| C13 | Ag54 | 2.326352 |
| C13 | H35 | 1.084784 |
| C14 | C17 | 1.524586 |
| C14 | H37 | 1.092814 |
| C14 | H36 | 1.092012 |
| C15 | C16 | 1.398853 |
| C16 | H38 | 1.083877 |
| C17 | C19 | 1.526121 |
| C17 | H40 | 1.107481 |
| C17 | H39 | 1.093033 |
| C18 | Ag54 | 2.333852 |
| C18 | C20 | 1.366452 |
| C18 | H41 | 1.088992 |
| C19 | C21 | 1.523423 |
| C19 | H43 | 1.092861 |
| C19 | H42 | 1.092122 |
| C20 | Ag54 | 2.395702 |
| C20 | C22 | 1.507447 |
| C20 | C23 | 1.505954 |
| C21 | H45 | 1.099958 |
| C21 | H46 | 1.089856 |
| C21 | H44 | 1.089419 |
| C22 | H48 | 1.092853 |
| C22 | H50 | 1.090835 |
| C22 | H49 | 1.088955 |
| C23 | H51 | 1.093373 |
| C23 | H52 | 1.090038 |
| C23 | H53 | 1.088422 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1115.67955220 | Eh |
| Nuclear Repulsion | 2531.90046962 | Eh |
| Electronic Energy | -3647.58002183 | Eh |
| One Electron Energy | -6587.96740055 | Eh |
| Two Electron Energy | 2940.38737872 | Eh |
| Potential Energy | -2136.03335677 | Eh |
| Kinetic Energy | 1020.35380457 | Eh |
| Virial Ratio | 2.09342421 | |
| Dispersion correction | -0.033197130 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.02618 | 37.51508 | 0.48890 |
| y | -24.09590 | 24.50626 | 0.41036 |
| z | -0.73530 | -0.11136 | -0.84666 |
| μ [Debye] | 2.69508 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1115.6795522 | Eh |
| Nuclear Repulsion | 2531.90046962 | Eh |
| Zero point vibrational energy | 0.47073583 | Eh |
| Dispersion correction | -0.033197130 | Eh |
Report data
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