GENERAL INFO
| Title: | T26_Ligand_Optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479485 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C20H20N4O9Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( WB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O10 | 2.380419 |
| Y1 | O6 | 2.306182 |
| Y1 | N4 | 2.459513 |
| Y1 | O8 | 2.284874 |
| Y1 | N3 | 2.394904 |
| Y1 | O5 | 2.272039 |
| Y1 | O9 | 2.287829 |
| Y1 | N7 | 2.457389 |
| Y1 | N2 | 2.408654 |
| N2 | C11 | 1.328392 |
| N2 | C12 | 1.334923 |
| N3 | C16 | 1.332489 |
| N3 | C20 | 1.325556 |
| N4 | C31 | 1.470789 |
| N4 | C32 | 1.465458 |
| N4 | C25 | 1.470688 |
| O5 | C33 | 1.280296 |
| O6 | C36 | 1.282935 |
| N7 | C43 | 1.472446 |
| N7 | C44 | 1.476177 |
| N7 | C26 | 1.465077 |
| O8 | C45 | 1.277346 |
| O9 | C48 | 1.283012 |
| O10 | H53 | 0.966078 |
| O10 | H54 | 0.964500 |
| C11 | C26 | 1.500799 |
| C11 | C13 | 1.389224 |
| C12 | C15 | 1.386987 |
| C12 | C16 | 1.484784 |
| C13 | C14 | 1.384945 |
| C13 | H21 | 1.083120 |
| C14 | C15 | 1.386823 |
| C14 | H28 | 1.084438 |
| C15 | H22 | 1.082301 |
| C16 | C17 | 1.388117 |
| C17 | C18 | 1.388617 |
| C17 | H23 | 1.082048 |
| C18 | C19 | 1.386748 |
| C18 | H27 | 1.084838 |
| C19 | C20 | 1.389602 |
| C19 | H24 | 1.083455 |
| C20 | C25 | 1.505361 |
| C25 | H29 | 1.094880 |
| C25 | H30 | 1.096097 |
| C26 | H42 | 1.092308 |
| C26 | H41 | 1.098963 |
| C31 | H35 | 1.089063 |
| C31 | H34 | 1.095850 |
| C31 | C33 | 1.542553 |
| C32 | H38 | 1.092371 |
| C32 | H37 | 1.096540 |
| C32 | C36 | 1.540132 |
| C33 | O39 | 1.226846 |
| C36 | O40 | 1.224963 |
| C43 | C48 | 1.536304 |
| C43 | H50 | 1.094799 |
| C43 | H49 | 1.092417 |
| C44 | H46 | 1.096496 |
| C44 | H47 | 1.090607 |
| C44 | C45 | 1.549146 |
| C45 | O51 | 1.227326 |
| C48 | O52 | 1.224089 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1709.80557503 | Eh |
| Nuclear Repulsion | 4224.04050577 | Eh |
| Electronic Energy | -5933.84608081 | Eh |
| One Electron Energy | -10787.82291273 | Eh |
| Two Electron Energy | 4853.97683193 | Eh |
| Potential Energy | -3385.89338798 | Eh |
| Kinetic Energy | 1676.08781294 | Eh |
| Virial Ratio | 2.02011694 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.14590 | -8.42839 | -0.28249 |
| y | -29.69516 | 25.35352 | -4.34164 |
| z | 14.78392 | -13.23894 | 1.54499 |
| μ [Debye] | 11.73547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1709.80557503 | Eh |
| Dispersion correction | -0.19247051 | Eh |
| Final Single Point Energy | -1710.23943307 | Eh |
| Nuclear Repulsion | 4224.04050577 | Eh |
Report data
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