GENERAL INFO
| Title: | T23_Ligand_optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479480 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C25H21N5O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.088935 |
| C1 | C7 | 1.402464 |
| C1 | C3 | 1.389489 |
| C3 | C5 | 1.389760 |
| C3 | H4 | 1.091158 |
| C5 | H6 | 1.090203 |
| C5 | C8 | 1.398360 |
| C7 | C9 | 1.479481 |
| C7 | N10 | 1.345517 |
| C8 | C53 | 1.498418 |
| C8 | N10 | 1.344185 |
| C9 | N12 | 1.343088 |
| C9 | C11 | 1.403700 |
| C11 | H14 | 1.089087 |
| C11 | C13 | 1.388414 |
| N12 | C15 | 1.343713 |
| C13 | C16 | 1.388856 |
| C13 | H50 | 1.091058 |
| C15 | C16 | 1.404275 |
| C15 | C17 | 1.481001 |
| C16 | H18 | 1.087941 |
| C17 | N20 | 1.347073 |
| C17 | C19 | 1.402053 |
| C19 | C21 | 1.391015 |
| C19 | H22 | 1.088555 |
| N20 | C23 | 1.340358 |
| C21 | C24 | 1.389286 |
| C21 | H51 | 1.091254 |
| C23 | C58 | 1.498761 |
| C23 | C24 | 1.400038 |
| C24 | H52 | 1.090650 |
| Y25 | O49 | 2.303126 |
| Y25 | O36 | 2.296213 |
| Y25 | N37 | 2.643167 |
| Y25 | O32 | 2.285711 |
| Y25 | O46 | 2.304295 |
| Y25 | N26 | 2.646903 |
| N26 | C28 | 1.472077 |
| N26 | C27 | 1.471061 |
| N26 | C53 | 1.463287 |
| C27 | H30 | 1.098193 |
| C27 | H31 | 1.106221 |
| C27 | C29 | 1.546263 |
| C28 | H54 | 1.099546 |
| C28 | H57 | 1.105430 |
| C28 | C34 | 1.553958 |
| C29 | O33 | 1.233866 |
| C29 | O32 | 1.299790 |
| C34 | O36 | 1.292720 |
| C34 | O35 | 1.237615 |
| N37 | C38 | 1.471337 |
| N37 | C39 | 1.474459 |
| N37 | C58 | 1.463257 |
| C38 | H42 | 1.106410 |
| C38 | C40 | 1.546520 |
| C38 | H41 | 1.098045 |
| C39 | H44 | 1.099777 |
| C39 | H45 | 1.104747 |
| C39 | C43 | 1.556366 |
| C40 | O46 | 1.299342 |
| C40 | O47 | 1.234232 |
| C43 | O49 | 1.291378 |
| C43 | O48 | 1.237906 |
| C53 | H56 | 1.102827 |
| C53 | H55 | 1.109732 |
| C58 | H59 | 1.110239 |
| C58 | H60 | 1.102631 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1877.99271574 | Eh |
| Nuclear Repulsion | 5022.37369386 | Eh |
| Electronic Energy | -6900.36640960 | Eh |
| One Electron Energy | -12611.99662295 | Eh |
| Two Electron Energy | 5711.63021336 | Eh |
| Potential Energy | -3722.26045590 | Eh |
| Kinetic Energy | 1844.26774016 | Eh |
| Virial Ratio | 2.01828638 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.29678 | 19.51316 | -3.78362 |
| y | -4.16233 | 3.50407 | -0.65826 |
| z | -19.74354 | 16.22044 | -3.52310 |
| μ [Debye] | 13.24697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.99271574 | Eh |
| Dispersion correction | -0.1074606 | Eh |
| Final Single Point Energy | -1878.31690774 | Eh |
| Nuclear Repulsion | 5022.37369386 | Eh |
Report data
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