GENERAL INFO
| Title: | T27_Ligand_Optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479500 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C21H20N4O10Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O3 | 2.361629 |
| Y1 | O10 | 2.264668 |
| Y1 | O7 | 2.320557 |
| Y1 | O9 | 2.296426 |
| Y1 | N6 | 2.463999 |
| Y1 | O2 | 2.279818 |
| Y1 | N5 | 2.443139 |
| Y1 | N4 | 2.424733 |
| Y1 | N8 | 2.487676 |
| O2 | C31 | 1.278499 |
| O3 | H56 | 0.964878 |
| O3 | H55 | 0.968798 |
| N4 | C18 | 1.332797 |
| N4 | C17 | 1.328971 |
| N5 | C23 | 1.331570 |
| N5 | C19 | 1.331474 |
| N6 | C26 | 1.468556 |
| N6 | C25 | 1.461568 |
| N6 | C45 | 1.465350 |
| O7 | C27 | 1.280252 |
| N8 | C50 | 1.464447 |
| N8 | C34 | 1.478379 |
| N8 | C33 | 1.466746 |
| O9 | C35 | 1.278612 |
| O10 | C38 | 1.279401 |
| C11 | C17 | 1.384222 |
| C11 | H12 | 1.078835 |
| C11 | C13 | 1.378959 |
| C13 | C15 | 1.380971 |
| C13 | H14 | 1.081671 |
| C15 | C18 | 1.382695 |
| C15 | H16 | 1.080280 |
| C17 | C53 | 1.496614 |
| C18 | C45 | 1.497904 |
| C19 | C53 | 1.506021 |
| C19 | C20 | 1.384677 |
| C20 | H22 | 1.078741 |
| C20 | C21 | 1.379757 |
| C21 | C24 | 1.377605 |
| C21 | H43 | 1.081821 |
| C23 | C50 | 1.494577 |
| C23 | C24 | 1.384845 |
| C24 | H44 | 1.081079 |
| C25 | C27 | 1.531252 |
| C25 | H29 | 1.094379 |
| C25 | H28 | 1.090392 |
| C26 | H46 | 1.086410 |
| C26 | H49 | 1.094353 |
| C26 | C31 | 1.529313 |
| C27 | O30 | 1.219460 |
| C31 | O32 | 1.220252 |
| C33 | C35 | 1.535758 |
| C33 | H36 | 1.087127 |
| C33 | H37 | 1.093711 |
| C34 | H40 | 1.092086 |
| C34 | C38 | 1.552882 |
| C34 | H39 | 1.087364 |
| C35 | O41 | 1.219190 |
| C38 | O42 | 1.219698 |
| C45 | H48 | 1.094896 |
| C45 | H47 | 1.090848 |
| C50 | H52 | 1.090724 |
| C50 | H51 | 1.097762 |
| C53 | O54 | 1.205496 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1822.10215686 | Eh |
| Nuclear Repulsion | 4602.53385426 | Eh |
| Electronic Energy | -6424.63601113 | Eh |
| One Electron Energy | -11700.05800221 | Eh |
| Two Electron Energy | 5275.42199108 | Eh |
| Potential Energy | -3610.32270242 | Eh |
| Kinetic Energy | 1788.22054556 | Eh |
| Virial Ratio | 2.01894711 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.26737 | 29.74162 | -2.52575 |
| y | 2.31356 | -2.11690 | 0.19666 |
| z | -13.43052 | 11.28369 | -2.14683 |
| μ [Debye] | 8.44051 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1822.10215686 | Eh |
| Dispersion correction | -0.0914902 | Eh |
| Final Single Point Energy | -1822.28309936 | Eh |
| Nuclear Repulsion | 4602.53385426 | Eh |
Report data
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