GENERAL INFO
| Title: | T25_Ligand_Optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479497 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C21H19N7O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.381405 |
| C1 | H51 | 1.083555 |
| C1 | N3 | 1.371408 |
| C2 | H52 | 1.084431 |
| C2 | C4 | 1.419076 |
| N3 | C5 | 1.415843 |
| N3 | N6 | 1.351228 |
| C4 | C19 | 1.505192 |
| C4 | N6 | 1.330843 |
| C5 | N8 | 1.327586 |
| C5 | C7 | 1.397485 |
| N6 | Y55 | 2.467504 |
| C7 | H10 | 1.088571 |
| C7 | C9 | 1.394773 |
| N8 | C11 | 1.327456 |
| C9 | H56 | 1.090510 |
| C9 | C12 | 1.394729 |
| C11 | N13 | 1.416029 |
| C11 | C12 | 1.397533 |
| C12 | H14 | 1.088550 |
| N13 | N16 | 1.351240 |
| N13 | C15 | 1.371366 |
| C15 | H53 | 1.083606 |
| C15 | C18 | 1.381500 |
| N16 | C17 | 1.330919 |
| N16 | Y55 | 2.465334 |
| C17 | C18 | 1.418974 |
| C17 | C33 | 1.505371 |
| C18 | H54 | 1.084429 |
| C19 | H50 | 1.108589 |
| C19 | N20 | 1.477183 |
| C19 | H49 | 1.101698 |
| N20 | C21 | 1.481313 |
| N20 | C22 | 1.472039 |
| N20 | Y55 | 2.630869 |
| C21 | H25 | 1.100470 |
| C21 | C23 | 1.550627 |
| C21 | H24 | 1.103962 |
| C22 | H30 | 1.104417 |
| C22 | C28 | 1.557096 |
| C22 | H29 | 1.099819 |
| C23 | O27 | 1.240353 |
| C23 | O26 | 1.286676 |
| O26 | Y55 | 2.340326 |
| C28 | O31 | 1.234291 |
| C28 | O32 | 1.296329 |
| O32 | Y55 | 2.289635 |
| C33 | N34 | 1.477139 |
| C33 | H48 | 1.108422 |
| C33 | H47 | 1.101689 |
| N34 | C36 | 1.471854 |
| N34 | Y55 | 2.628200 |
| N34 | C35 | 1.481841 |
| C35 | H38 | 1.103907 |
| C35 | C37 | 1.550318 |
| C35 | H39 | 1.100330 |
| C36 | H41 | 1.099886 |
| C36 | H42 | 1.104546 |
| C36 | C40 | 1.557397 |
| C37 | O43 | 1.286615 |
| C37 | O44 | 1.240364 |
| C40 | O46 | 1.234259 |
| C40 | O45 | 1.296640 |
| O43 | Y55 | 2.341652 |
| O45 | Y55 | 2.289866 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1833.90817375 | Eh |
| Nuclear Repulsion | 4788.99329473 | Eh |
| Electronic Energy | -6622.90146848 | Eh |
| One Electron Energy | -12086.67183988 | Eh |
| Two Electron Energy | 5463.77037140 | Eh |
| Potential Energy | -3634.35899866 | Eh |
| Kinetic Energy | 1800.45082491 | Eh |
| Virial Ratio | 2.01858276 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.11806 | 20.03737 | -4.08069 |
| y | 3.13247 | -2.58804 | 0.54443 |
| z | -17.47682 | 14.56199 | -2.91483 |
| μ [Debye] | 12.82152 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1833.90817375 | Eh |
| Dispersion correction | -0.1003612 | Eh |
| Final Single Point Energy | -1834.20600707 | Eh |
| Nuclear Repulsion | 4788.99329473 | Eh |
Report data
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