GENERAL INFO
| Title: | T29_Ligand_Optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479504 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C17H18N3O11Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | N2 | 2.627102 |
| Y1 | O8 | 2.317821 |
| Y1 | O4 | 2.273198 |
| Y1 | O5 | 2.291718 |
| Y1 | O10 | 2.312908 |
| Y1 | N3 | 2.597686 |
| Y1 | O9 | 2.315240 |
| Y1 | O6 | 1.972127 |
| Y1 | O7 | 2.293143 |
| N2 | C18 | 1.493175 |
| N2 | C24 | 1.477347 |
| N2 | C25 | 1.471394 |
| N3 | C26 | 1.476393 |
| N3 | C27 | 1.472049 |
| N3 | C19 | 1.500465 |
| O4 | C31 | 1.300957 |
| O5 | C34 | 1.284958 |
| O6 | C11 | 1.297225 |
| O7 | C37 | 1.291731 |
| O8 | H44 | 0.994088 |
| O8 | H46 | 0.996103 |
| O9 | H47 | 0.978114 |
| O9 | H45 | 0.999377 |
| O10 | C28 | 1.291433 |
| C11 | C12 | 1.419362 |
| C11 | C16 | 1.419845 |
| C12 | C13 | 1.382777 |
| C12 | C19 | 1.499900 |
| C13 | C14 | 1.417476 |
| C13 | H50 | 1.092861 |
| C14 | C48 | 1.418199 |
| C14 | C15 | 1.418029 |
| C15 | C16 | 1.383331 |
| C15 | H17 | 1.093244 |
| C16 | C18 | 1.501020 |
| C18 | H21 | 1.109554 |
| C18 | H20 | 1.102677 |
| C19 | H23 | 1.101202 |
| C19 | H22 | 1.109223 |
| C24 | C28 | 1.535618 |
| C24 | H29 | 1.106425 |
| C24 | H30 | 1.100990 |
| C25 | C31 | 1.542037 |
| C25 | H33 | 1.098374 |
| C25 | H32 | 1.108570 |
| C26 | H35 | 1.106358 |
| C26 | H36 | 1.099392 |
| C26 | C34 | 1.538542 |
| C27 | C37 | 1.538558 |
| C27 | H39 | 1.107193 |
| C27 | H38 | 1.100820 |
| C28 | O40 | 1.239451 |
| C31 | O41 | 1.236330 |
| C34 | O42 | 1.239387 |
| C37 | O43 | 1.238703 |
| C48 | N49 | 1.172284 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1687.75430715 | Eh |
| Nuclear Repulsion | 3830.15730248 | Eh |
| Electronic Energy | -5517.91160963 | Eh |
| One Electron Energy | -10005.85382497 | Eh |
| Two Electron Energy | 4487.94221533 | Eh |
| Potential Energy | -3344.17339732 | Eh |
| Kinetic Energy | 1656.41909017 | Eh |
| Virial Ratio | 2.01891744 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.50049 | 3.39673 | 0.89624 |
| y | 15.51364 | -15.19845 | 0.31519 |
| z | 71.16267 | -71.78747 | -0.62480 |
| μ [Debye] | 2.89025 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1687.75430715 | Eh |
| Dispersion correction | -0.08647744 | Eh |
| Final Single Point Energy | -1688.02406936 | Eh |
| Nuclear Repulsion | 3830.15730248 | Eh |
Report data
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