GENERAL INFO
| Title: | T25_Ligand_Optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479495 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C21H19N7O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.373772 |
| C1 | H51 | 1.074998 |
| C1 | N3 | 1.364690 |
| C2 | H52 | 1.075929 |
| C2 | C4 | 1.415487 |
| N3 | C5 | 1.412587 |
| N3 | N6 | 1.346198 |
| C4 | C19 | 1.504754 |
| C4 | N6 | 1.318262 |
| C5 | N8 | 1.318525 |
| C5 | C7 | 1.390277 |
| N6 | Y55 | 2.461630 |
| C7 | H10 | 1.079661 |
| C7 | C9 | 1.388755 |
| N8 | C11 | 1.317833 |
| C9 | H56 | 1.081989 |
| C9 | C12 | 1.388063 |
| C11 | N13 | 1.413519 |
| C11 | C12 | 1.391232 |
| C12 | H14 | 1.079426 |
| N13 | N16 | 1.348599 |
| N13 | C15 | 1.365240 |
| C15 | H53 | 1.074745 |
| C15 | C18 | 1.372779 |
| N16 | C17 | 1.318680 |
| N16 | Y55 | 2.474602 |
| C17 | C18 | 1.415209 |
| C17 | C33 | 1.504688 |
| C18 | H54 | 1.075929 |
| C19 | H50 | 1.098853 |
| C19 | N20 | 1.473031 |
| C19 | H49 | 1.091708 |
| N20 | C21 | 1.477069 |
| N20 | C22 | 1.468990 |
| N20 | Y55 | 2.633726 |
| C21 | H25 | 1.090887 |
| C21 | C23 | 1.544818 |
| C21 | H24 | 1.094467 |
| C22 | H30 | 1.095088 |
| C22 | C28 | 1.552567 |
| C22 | H29 | 1.089553 |
| C23 | O27 | 1.230551 |
| C23 | O26 | 1.275936 |
| O26 | Y55 | 2.325583 |
| C28 | O31 | 1.224802 |
| C28 | O32 | 1.286500 |
| O32 | Y55 | 2.287121 |
| C33 | N34 | 1.472385 |
| C33 | H48 | 1.098921 |
| C33 | H47 | 1.091668 |
| N34 | C36 | 1.468612 |
| N34 | Y55 | 2.632725 |
| N34 | C35 | 1.479543 |
| C35 | H38 | 1.094431 |
| C35 | C37 | 1.545745 |
| C35 | H39 | 1.090938 |
| C36 | H41 | 1.090062 |
| C36 | H42 | 1.095217 |
| C36 | C40 | 1.552133 |
| C37 | O43 | 1.275946 |
| C37 | O44 | 1.231465 |
| C40 | O46 | 1.224854 |
| C40 | O45 | 1.285999 |
| O43 | Y55 | 2.339105 |
| O45 | Y55 | 2.290889 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1834.91421795 | Eh |
| Nuclear Repulsion | 4788.99329473 | Eh |
| Electronic Energy | -6623.90751268 | Eh |
| One Electron Energy | -12086.84944451 | Eh |
| Two Electron Energy | 5462.94193183 | Eh |
| Potential Energy | -3635.83756422 | Eh |
| Kinetic Energy | 1800.92334627 | Eh |
| Virial Ratio | 2.01887414 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.25559 | 20.06463 | -4.19096 |
| y | 0.69937 | -0.29965 | 0.39972 |
| z | -18.48482 | 15.50842 | -2.97640 |
| μ [Debye] | 13.10515 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1834.91421795 | Eh |
| Dispersion correction | -0.17267166 | Eh |
| Final Single Point Energy | -1835.30687595 | Eh |
| Nuclear Repulsion | 4788.99329473 | Eh |
Report data
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