GENERAL INFO
| Title: | T29_Ligand_Optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479505 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C17H18N3O11Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( WB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O8 | 2.317821 |
| Y1 | O4 | 2.273197 |
| Y1 | N2 | 2.627103 |
| Y1 | O5 | 2.291718 |
| Y1 | O10 | 2.312908 |
| Y1 | N3 | 2.597686 |
| Y1 | O9 | 2.315240 |
| Y1 | O6 | 1.972128 |
| Y1 | O7 | 2.293142 |
| N2 | C24 | 1.468026 |
| N2 | C25 | 1.462303 |
| N2 | C18 | 1.477917 |
| N3 | C26 | 1.467032 |
| N3 | C27 | 1.465268 |
| N3 | C19 | 1.487779 |
| O4 | C31 | 1.280872 |
| O5 | C34 | 1.278165 |
| O6 | C11 | 1.288098 |
| O7 | C37 | 1.276479 |
| O8 | H44 | 0.973765 |
| O8 | H46 | 0.976055 |
| O9 | H47 | 0.968052 |
| O9 | H45 | 0.970566 |
| O10 | C28 | 1.276094 |
| C11 | C12 | 1.408128 |
| C11 | C16 | 1.409552 |
| C12 | C19 | 1.501054 |
| C12 | C13 | 1.375876 |
| C13 | C14 | 1.404630 |
| C13 | H50 | 1.085920 |
| C14 | C48 | 1.429812 |
| C14 | C15 | 1.406754 |
| C15 | C16 | 1.375408 |
| C15 | H17 | 1.086355 |
| C16 | C18 | 1.501452 |
| C18 | H21 | 1.101565 |
| C18 | H20 | 1.094412 |
| C19 | H22 | 1.100654 |
| C19 | H23 | 1.092421 |
| C24 | C28 | 1.530520 |
| C24 | H29 | 1.097905 |
| C24 | H30 | 1.092059 |
| C25 | H32 | 1.100374 |
| C25 | H33 | 1.089617 |
| C25 | C31 | 1.539856 |
| C26 | H35 | 1.096916 |
| C26 | H36 | 1.092028 |
| C26 | C34 | 1.533634 |
| C27 | H39 | 1.098264 |
| C27 | H38 | 1.092045 |
| C27 | C37 | 1.534549 |
| C28 | O40 | 1.230866 |
| C31 | O41 | 1.230295 |
| C34 | O42 | 1.226813 |
| C37 | O43 | 1.229920 |
| C48 | N49 | 1.155119 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1689.99416194 | Eh |
| Nuclear Repulsion | 3830.15730248 | Eh |
| Electronic Energy | -5520.15146442 | Eh |
| One Electron Energy | -10005.56335917 | Eh |
| Two Electron Energy | 4485.41189475 | Eh |
| Potential Energy | -3348.04628333 | Eh |
| Kinetic Energy | 1658.05212139 | Eh |
| Virial Ratio | 2.01926480 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.29973 | 3.42199 | 1.12226 |
| y | 15.41485 | -15.35347 | 0.06138 |
| z | 71.79286 | -71.71471 | 0.07816 |
| μ [Debye] | 2.86371 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1689.99416194 | Eh |
| Dispersion correction | -0.17365238 | Eh |
| Final Single Point Energy | -1690.36413928 | Eh |
| Nuclear Repulsion | 3830.15730248 | Eh |
Report data
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