GENERAL INFO
| Title: | T29_Ligand_Optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479494 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C17H18N3O11Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O8 | 2.317822 |
| Y1 | O4 | 2.273197 |
| Y1 | N2 | 2.627102 |
| Y1 | O5 | 2.291717 |
| Y1 | O10 | 2.312908 |
| Y1 | N3 | 2.597687 |
| Y1 | O9 | 2.315241 |
| Y1 | O6 | 1.972127 |
| Y1 | O7 | 2.293143 |
| N2 | C24 | 1.474761 |
| N2 | C25 | 1.468031 |
| N2 | C18 | 1.487230 |
| N3 | C26 | 1.473087 |
| N3 | C27 | 1.470393 |
| N3 | C19 | 1.497551 |
| O4 | C31 | 1.282519 |
| O5 | C34 | 1.278036 |
| O6 | C11 | 1.288279 |
| O7 | C37 | 1.278664 |
| O8 | H44 | 0.977780 |
| O8 | H46 | 0.980057 |
| O9 | H47 | 0.969986 |
| O9 | H45 | 0.971266 |
| O10 | C28 | 1.278151 |
| C11 | C12 | 1.410596 |
| C11 | C16 | 1.411567 |
| C12 | C19 | 1.497962 |
| C12 | C13 | 1.375931 |
| C13 | C14 | 1.409267 |
| C13 | H50 | 1.083818 |
| C14 | C48 | 1.418488 |
| C14 | C15 | 1.410668 |
| C15 | C16 | 1.376169 |
| C15 | H17 | 1.084220 |
| C16 | C18 | 1.499177 |
| C18 | H21 | 1.100029 |
| C18 | H20 | 1.092974 |
| C19 | H22 | 1.099016 |
| C19 | H23 | 1.090950 |
| C24 | C28 | 1.531687 |
| C24 | H29 | 1.096346 |
| C24 | H30 | 1.090859 |
| C25 | H32 | 1.099119 |
| C25 | H33 | 1.088388 |
| C25 | C31 | 1.541501 |
| C26 | H35 | 1.095758 |
| C26 | H36 | 1.090446 |
| C26 | C34 | 1.534431 |
| C27 | H39 | 1.097205 |
| C27 | H38 | 1.090844 |
| C27 | C37 | 1.535034 |
| C28 | O40 | 1.231249 |
| C31 | O41 | 1.230634 |
| C34 | O42 | 1.228248 |
| C37 | O43 | 1.230155 |
| C48 | N49 | 1.158429 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1688.70015812 | Eh |
| Nuclear Repulsion | 3830.15730248 | Eh |
| Electronic Energy | -5518.85746061 | Eh |
| One Electron Energy | -10006.25612224 | Eh |
| Two Electron Energy | 4487.39866163 | Eh |
| Potential Energy | -3345.57887892 | Eh |
| Kinetic Energy | 1656.87872080 | Eh |
| Virial Ratio | 2.01920565 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.18244 | 3.31392 | 1.13149 |
| y | 15.53185 | -15.38072 | 0.15113 |
| z | 71.49049 | -71.61581 | -0.12532 |
| μ [Debye] | 2.91898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1688.70015812 | Eh |
| Dispersion correction | -0.14855429 | Eh |
| Final Single Point Energy | -1689.0386502 | Eh |
| Nuclear Repulsion | 3830.15730248 | Eh |
Report data
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