GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/DFT CBG_Ag |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291996 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H32O2Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.351979 |
| O1 | H48 | 0.958609 |
| O2 | C13 | 1.354022 |
| O2 | H49 | 0.958499 |
| C3 | C4 | 1.532261 |
| C3 | C5 | 1.522950 |
| C3 | H25 | 1.094368 |
| C3 | H24 | 1.094348 |
| C4 | C6 | 1.503502 |
| C4 | H26 | 1.092521 |
| C4 | H27 | 1.092328 |
| C5 | C7 | 1.524359 |
| C5 | H28 | 1.095322 |
| C5 | H29 | 1.095293 |
| C6 | C10 | 1.390381 |
| C6 | C11 | 1.389088 |
| C7 | C18 | 1.522625 |
| C7 | H31 | 1.094162 |
| C7 | H30 | 1.094147 |
| C8 | C9 | 1.521235 |
| C8 | C12 | 1.411167 |
| C8 | C13 | 1.410288 |
| C9 | C16 | 1.512249 |
| C9 | H32 | 1.089743 |
| C9 | H33 | 1.086153 |
| C10 | C12 | 1.388597 |
| C10 | H34 | 1.084447 |
| C11 | C13 | 1.391540 |
| C11 | H35 | 1.084506 |
| C14 | C15 | 1.510974 |
| C14 | C19 | 1.502404 |
| C14 | C16 | 1.344223 |
| C15 | C17 | 1.541127 |
| C15 | H37 | 1.092143 |
| C15 | H36 | 1.091939 |
| C16 | H38 | 1.087890 |
| C17 | C20 | 1.508096 |
| C17 | H39 | 1.093765 |
| C17 | H40 | 1.089502 |
| C18 | H42 | 1.091730 |
| C18 | H41 | 1.091715 |
| C18 | H43 | 1.089879 |
| C19 | H44 | 1.092391 |
| C19 | H46 | 1.091576 |
| C19 | H45 | 1.086065 |
| C20 | Ag56 | 2.328589 |
| C20 | C21 | 1.364810 |
| C20 | H47 | 1.089806 |
| C21 | Ag56 | 2.446796 |
| C21 | C22 | 1.507989 |
| C21 | C23 | 1.505210 |
| C22 | H50 | 1.092863 |
| C22 | H51 | 1.090330 |
| C22 | H52 | 1.089124 |
| C23 | H54 | 1.092886 |
| C23 | H53 | 1.090019 |
| C23 | H55 | 1.087478 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1116.89525464 | Eh |
| Nuclear Repulsion | 2397.72042428 | Eh |
| Electronic Energy | -3514.61567892 | Eh |
| One Electron Energy | -6322.14719297 | Eh |
| Two Electron Energy | 2807.53151404 | Eh |
| Potential Energy | -2138.45394426 | Eh |
| Kinetic Energy | 1021.55868962 | Eh |
| Virial Ratio | 2.09332461 | |
| Dispersion correction | -0.029233573 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -115.65012 | 117.11793 | 1.46782 |
| y | -6.28905 | 5.71085 | -0.57820 |
| z | 6.74165 | -7.34296 | -0.60131 |
| μ [Debye] | 4.29133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1116.89525464 | Eh |
| Nuclear Repulsion | 2397.72042428 | Eh |
| Zero point vibrational energy | 0.49251323 | Eh |
| Dispersion correction | -0.029233573 | Eh |
Report data
This HTML file
