GENERAL INFO
| Title: | T28_Ligand_Optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479490 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C23H24N4O10Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O9 | 2.031745 |
| Y1 | O6 | 2.323329 |
| Y1 | N4 | 2.552140 |
| Y1 | O7 | 2.258162 |
| Y1 | N2 | 2.371226 |
| Y1 | N3 | 2.415559 |
| Y1 | O55 | 2.550941 |
| Y1 | O8 | 2.488502 |
| Y1 | O5 | 2.333943 |
| N2 | C10 | 1.340591 |
| N2 | C14 | 1.338565 |
| N3 | C38 | 1.482839 |
| N3 | C32 | 1.477048 |
| N3 | C39 | 1.485096 |
| N4 | C40 | 1.478317 |
| N4 | C41 | 1.468006 |
| N4 | C33 | 1.473427 |
| O5 | C42 | 1.283057 |
| O6 | C48 | 1.280049 |
| O7 | C51 | 1.281945 |
| O8 | H59 | 0.969330 |
| O8 | H61 | 0.970146 |
| O9 | H60 | 0.968895 |
| O9 | H62 | 0.991354 |
| C10 | C11 | 1.381906 |
| C10 | C33 | 1.497239 |
| C11 | H15 | 1.080793 |
| C11 | C12 | 1.399928 |
| C12 | C17 | 1.417660 |
| C12 | C13 | 1.399710 |
| C13 | C14 | 1.384967 |
| C13 | H16 | 1.080591 |
| C14 | C32 | 1.497708 |
| C17 | C18 | 1.208713 |
| C18 | C19 | 1.417228 |
| C19 | C24 | 1.403240 |
| C19 | C20 | 1.403797 |
| C20 | C21 | 1.381758 |
| C20 | H25 | 1.081813 |
| C21 | H26 | 1.083929 |
| C21 | C22 | 1.400346 |
| C22 | C23 | 1.400345 |
| C22 | N29 | 1.390080 |
| C23 | C24 | 1.382086 |
| C23 | H28 | 1.083861 |
| C24 | H27 | 1.081738 |
| N29 | H30 | 1.007390 |
| N29 | H31 | 1.007431 |
| C32 | H35 | 1.092590 |
| C32 | H34 | 1.095557 |
| C33 | H37 | 1.091388 |
| C33 | H36 | 1.098056 |
| C38 | H44 | 1.091692 |
| C38 | C42 | 1.538779 |
| C38 | H43 | 1.094218 |
| C39 | H47 | 1.089931 |
| C39 | H46 | 1.094698 |
| C39 | C45 | 1.528253 |
| C40 | H49 | 1.093287 |
| C40 | H50 | 1.091163 |
| C40 | C48 | 1.548416 |
| C41 | H53 | 1.096288 |
| C41 | C51 | 1.544252 |
| C41 | H52 | 1.089710 |
| C42 | O54 | 1.224564 |
| C45 | O55 | 1.291643 |
| C45 | O56 | 1.220722 |
| C48 | O57 | 1.226914 |
| C51 | O58 | 1.224774 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1900.53984695 | Eh |
| Nuclear Repulsion | 4545.91593515 | Eh |
| Electronic Energy | -6446.45578210 | Eh |
| One Electron Energy | -11688.81522371 | Eh |
| Two Electron Energy | 5242.35944161 | Eh |
| Potential Energy | -3768.00502720 | Eh |
| Kinetic Energy | 1867.46518025 | Eh |
| Virial Ratio | 2.01771100 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.23671 | 10.73025 | 0.49353 |
| y | 93.37740 | -89.70922 | 3.66819 |
| z | 156.63122 | -150.45172 | 6.17950 |
| μ [Debye] | 18.30896 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1900.53984695 | Eh |
| Dispersion correction | -0.17075552 | Eh |
| Final Single Point Energy | -1900.7180501 | Eh |
| Nuclear Repulsion | 4545.91593515 | Eh |
Report data
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