GENERAL INFO
| Title: | T26_Ligand_Optimization_Singlet_State_CAMB3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479483 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C20H20N4O9Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O10 | 2.380418 |
| Y1 | O6 | 2.306182 |
| Y1 | N4 | 2.459513 |
| Y1 | O8 | 2.284874 |
| Y1 | N3 | 2.394905 |
| Y1 | O5 | 2.272039 |
| Y1 | O9 | 2.287829 |
| Y1 | N7 | 2.457388 |
| Y1 | N2 | 2.408654 |
| N2 | C11 | 1.324845 |
| N2 | C12 | 1.330698 |
| N3 | C16 | 1.330637 |
| N3 | C20 | 1.320601 |
| N4 | C31 | 1.470155 |
| N4 | C32 | 1.464959 |
| N4 | C25 | 1.470530 |
| O5 | C33 | 1.276536 |
| O6 | C36 | 1.279783 |
| N7 | C44 | 1.475814 |
| N7 | C43 | 1.472319 |
| N7 | C26 | 1.464756 |
| O8 | C45 | 1.273474 |
| O9 | C48 | 1.279010 |
| O10 | H53 | 0.967032 |
| O10 | H54 | 0.965232 |
| C11 | C26 | 1.495416 |
| C11 | C13 | 1.384694 |
| C12 | C15 | 1.383890 |
| C12 | C16 | 1.476690 |
| C13 | C14 | 1.380492 |
| C13 | H21 | 1.080539 |
| C14 | C15 | 1.381023 |
| C14 | H28 | 1.081720 |
| C15 | H22 | 1.079614 |
| C16 | C17 | 1.383625 |
| C17 | C18 | 1.383566 |
| C17 | H23 | 1.079365 |
| C18 | C19 | 1.380892 |
| C18 | H27 | 1.082042 |
| C19 | C20 | 1.386436 |
| C19 | H24 | 1.080844 |
| C20 | C25 | 1.500108 |
| C25 | H29 | 1.092887 |
| C25 | H30 | 1.093329 |
| C26 | H42 | 1.090275 |
| C26 | H41 | 1.096732 |
| C31 | H35 | 1.087331 |
| C31 | H34 | 1.093314 |
| C31 | C33 | 1.536574 |
| C32 | H38 | 1.090037 |
| C32 | H37 | 1.094127 |
| C32 | C36 | 1.533866 |
| C33 | O39 | 1.222230 |
| C36 | O40 | 1.220330 |
| C43 | C48 | 1.532825 |
| C43 | H50 | 1.092072 |
| C43 | H49 | 1.089909 |
| C44 | H46 | 1.094125 |
| C44 | H47 | 1.088079 |
| C44 | C45 | 1.543919 |
| C45 | O51 | 1.222844 |
| C48 | O52 | 1.219839 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1708.61933445 | Eh |
| Nuclear Repulsion | 4224.04050577 | Eh |
| Electronic Energy | -5932.65984023 | Eh |
| One Electron Energy | -10788.54156559 | Eh |
| Two Electron Energy | 4855.88172536 | Eh |
| Potential Energy | -3383.38751401 | Eh |
| Kinetic Energy | 1674.76817955 | Eh |
| Virial Ratio | 2.02021244 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.01828 | -9.28151 | -0.26323 |
| y | -29.71431 | 25.27053 | -4.44378 |
| z | 15.86931 | -14.25223 | 1.61708 |
| μ [Debye] | 12.03842 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1708.61933445 | Eh |
| Dispersion correction | -0.08595066 | Eh |
| Final Single Point Energy | -1708.9514149 | Eh |
| Nuclear Repulsion | 4224.04050577 | Eh |
Report data
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