GENERAL INFO
| Title: | T26_Ligand_Optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479482 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C20H20N4O9Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O10 | 2.380418 |
| Y1 | O6 | 2.306182 |
| Y1 | N4 | 2.459514 |
| Y1 | O8 | 2.284873 |
| Y1 | N3 | 2.394905 |
| Y1 | O5 | 2.272039 |
| Y1 | O9 | 2.287830 |
| Y1 | N7 | 2.457388 |
| Y1 | N2 | 2.408654 |
| N2 | C11 | 1.331294 |
| N2 | C12 | 1.339248 |
| N3 | C16 | 1.338356 |
| N3 | C20 | 1.326946 |
| N4 | C31 | 1.477755 |
| N4 | C32 | 1.471851 |
| N4 | C25 | 1.477143 |
| O5 | C33 | 1.282054 |
| O6 | C36 | 1.285394 |
| N7 | C44 | 1.483033 |
| N7 | C43 | 1.479936 |
| N7 | C26 | 1.472231 |
| O8 | C45 | 1.278809 |
| O9 | C48 | 1.283954 |
| O10 | H53 | 0.968326 |
| O10 | H54 | 0.966526 |
| C11 | C26 | 1.498230 |
| C11 | C13 | 1.390141 |
| C12 | C15 | 1.390607 |
| C12 | C16 | 1.474999 |
| C13 | C14 | 1.386612 |
| C13 | H21 | 1.081307 |
| C14 | C15 | 1.386229 |
| C14 | H28 | 1.082417 |
| C15 | H22 | 1.080494 |
| C16 | C17 | 1.391133 |
| C17 | C18 | 1.388279 |
| C17 | H23 | 1.080252 |
| C18 | C19 | 1.387578 |
| C18 | H27 | 1.082776 |
| C19 | C20 | 1.391689 |
| C19 | H24 | 1.081561 |
| C20 | C25 | 1.502644 |
| C25 | H29 | 1.093960 |
| C25 | H30 | 1.094560 |
| C26 | H42 | 1.091380 |
| C26 | H41 | 1.097748 |
| C31 | H35 | 1.087967 |
| C31 | H34 | 1.094494 |
| C31 | C33 | 1.544049 |
| C32 | H38 | 1.091033 |
| C32 | H37 | 1.095406 |
| C32 | C36 | 1.541267 |
| C33 | O39 | 1.226957 |
| C36 | O40 | 1.225287 |
| C43 | C48 | 1.539504 |
| C43 | H50 | 1.093079 |
| C43 | H49 | 1.090948 |
| C44 | H46 | 1.095169 |
| C44 | H47 | 1.088898 |
| C44 | C45 | 1.551305 |
| C45 | O51 | 1.227902 |
| C48 | O52 | 1.224846 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1708.44063167 | Eh |
| Nuclear Repulsion | 4224.04050577 | Eh |
| Electronic Energy | -5932.48113744 | Eh |
| One Electron Energy | -10788.75493716 | Eh |
| Two Electron Energy | 4856.27379972 | Eh |
| Potential Energy | -3383.31670158 | Eh |
| Kinetic Energy | 1674.87606991 | Eh |
| Virial Ratio | 2.02004003 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.57443 | -8.84515 | -0.27072 |
| y | -29.98400 | 25.62389 | -4.36011 |
| z | 15.44300 | -13.90482 | 1.53818 |
| μ [Debye] | 11.77207 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1708.44063167 | Eh |
| Dispersion correction | -0.16401222 | Eh |
| Final Single Point Energy | -1708.83540627 | Eh |
| Nuclear Repulsion | 4224.04050577 | Eh |
Report data
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