GENERAL INFO
| Title: | T27_Ligand_optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479501 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C21H20N4O10Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O7 | 2.320557 |
| Y1 | O10 | 2.264668 |
| Y1 | O3 | 2.361629 |
| Y1 | O9 | 2.296426 |
| Y1 | N6 | 2.463998 |
| Y1 | O2 | 2.279818 |
| Y1 | N5 | 2.443139 |
| Y1 | N4 | 2.424732 |
| Y1 | N8 | 2.487676 |
| O2 | C31 | 1.295668 |
| O3 | H56 | 0.977283 |
| O3 | H55 | 0.984214 |
| N4 | C18 | 1.347901 |
| N4 | C17 | 1.344156 |
| N5 | C23 | 1.346838 |
| N5 | C19 | 1.346909 |
| N6 | C26 | 1.478937 |
| N6 | C25 | 1.472559 |
| N6 | C45 | 1.475651 |
| O7 | C27 | 1.299481 |
| N8 | C50 | 1.475091 |
| N8 | C34 | 1.489519 |
| N8 | C33 | 1.476547 |
| O9 | C35 | 1.296731 |
| O10 | C38 | 1.293526 |
| C11 | H12 | 1.088902 |
| C11 | C17 | 1.400162 |
| C11 | C13 | 1.389179 |
| C13 | C15 | 1.394252 |
| C13 | H14 | 1.091282 |
| C15 | C18 | 1.394811 |
| C15 | H16 | 1.090103 |
| C17 | C53 | 1.498102 |
| C18 | C45 | 1.501206 |
| C19 | C53 | 1.511375 |
| C19 | C20 | 1.398854 |
| C20 | C21 | 1.390647 |
| C20 | H22 | 1.088686 |
| C21 | C24 | 1.390962 |
| C21 | H43 | 1.091181 |
| C23 | C50 | 1.500208 |
| C23 | C24 | 1.397047 |
| C24 | H44 | 1.090754 |
| C25 | C27 | 1.542700 |
| C25 | H29 | 1.105453 |
| C25 | H28 | 1.101184 |
| C26 | H46 | 1.097426 |
| C26 | H49 | 1.104667 |
| C26 | C31 | 1.543060 |
| C27 | O30 | 1.233133 |
| C31 | O32 | 1.234555 |
| C33 | C35 | 1.547261 |
| C33 | H36 | 1.098530 |
| C33 | H37 | 1.104210 |
| C34 | H40 | 1.102661 |
| C34 | C38 | 1.562266 |
| C34 | H39 | 1.098079 |
| C35 | O41 | 1.232727 |
| C38 | O42 | 1.234098 |
| C45 | H48 | 1.105957 |
| C45 | H47 | 1.101494 |
| C50 | H52 | 1.101755 |
| C50 | H51 | 1.109053 |
| C53 | O54 | 1.225893 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1820.87600251 | Eh |
| Nuclear Repulsion | 4602.53385426 | Eh |
| Electronic Energy | -6423.40985677 | Eh |
| One Electron Energy | -11700.23116819 | Eh |
| Two Electron Energy | 5276.82131142 | Eh |
| Potential Energy | -3608.70912304 | Eh |
| Kinetic Energy | 1787.83312053 | Eh |
| Virial Ratio | 2.01848208 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.37016 | 29.08751 | -2.28265 |
| y | 2.33030 | -2.01277 | 0.31753 |
| z | -13.47849 | 11.52922 | -1.94927 |
| μ [Debye] | 7.67225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1820.87600251 | Eh |
| Dispersion correction | -0.10132349 | Eh |
| Final Single Point Energy | -1821.05055174 | Eh |
| Nuclear Repulsion | 4602.53385426 | Eh |
Report data
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