GENERAL INFO
| Title: | T29_Ligand_Optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479503 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C17H18N3O11Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O8 | 2.317821 |
| Y1 | O4 | 2.273197 |
| Y1 | N2 | 2.627102 |
| Y1 | O5 | 2.291718 |
| Y1 | O10 | 2.312908 |
| Y1 | N3 | 2.597687 |
| Y1 | O9 | 2.315241 |
| Y1 | O6 | 1.972128 |
| Y1 | O7 | 2.293142 |
| N2 | C24 | 1.467031 |
| N2 | C25 | 1.461187 |
| N2 | C18 | 1.478429 |
| N3 | C26 | 1.465933 |
| N3 | C27 | 1.463612 |
| N3 | C19 | 1.488753 |
| O4 | C31 | 1.277303 |
| O5 | C34 | 1.272755 |
| O6 | C11 | 1.284347 |
| O7 | C37 | 1.273583 |
| O8 | H44 | 0.975718 |
| O8 | H46 | 0.978414 |
| O9 | H47 | 0.969082 |
| O9 | H45 | 0.970591 |
| O10 | C28 | 1.272642 |
| C11 | C12 | 1.404347 |
| C11 | C16 | 1.405535 |
| C12 | C19 | 1.495711 |
| C12 | C13 | 1.371247 |
| C13 | C14 | 1.401757 |
| C13 | H50 | 1.083196 |
| C14 | C48 | 1.420812 |
| C14 | C15 | 1.403311 |
| C15 | C16 | 1.371105 |
| C15 | H17 | 1.083574 |
| C16 | C18 | 1.496250 |
| C18 | H21 | 1.099093 |
| C18 | H20 | 1.091941 |
| C19 | H22 | 1.097991 |
| C19 | H23 | 1.090194 |
| C24 | C28 | 1.525375 |
| C24 | H29 | 1.095073 |
| C24 | H30 | 1.089885 |
| C25 | H32 | 1.097782 |
| C25 | H33 | 1.087584 |
| C25 | C31 | 1.534258 |
| C26 | H35 | 1.094600 |
| C26 | H36 | 1.089238 |
| C26 | C34 | 1.527722 |
| C27 | H39 | 1.095810 |
| C27 | H38 | 1.089812 |
| C27 | C37 | 1.528599 |
| C28 | O40 | 1.226181 |
| C31 | O41 | 1.225735 |
| C34 | O42 | 1.223475 |
| C37 | O43 | 1.224989 |
| C48 | N49 | 1.151208 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1688.89573056 | Eh |
| Nuclear Repulsion | 3830.15730248 | Eh |
| Electronic Energy | -5519.05303304 | Eh |
| One Electron Energy | -10006.15241627 | Eh |
| Two Electron Energy | 4487.09938323 | Eh |
| Potential Energy | -3345.71470935 | Eh |
| Kinetic Energy | 1656.81897880 | Eh |
| Virial Ratio | 2.01936044 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.25924 | 3.41317 | 1.15393 |
| y | 15.56165 | -15.36352 | 0.19813 |
| z | 71.47944 | -71.47860 | 0.00084 |
| μ [Debye] | 2.97598 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1688.89573056 | Eh |
| Dispersion correction | -0.07769332 | Eh |
| Final Single Point Energy | -1689.17274497 | Eh |
| Nuclear Repulsion | 3830.15730248 | Eh |
Report data
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