GENERAL INFO
| Title: | T24_Ligand_Optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479486 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C22H21N7O9Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N3 | 1.364648 |
| C1 | C2 | 1.373304 |
| C1 | H51 | 1.074894 |
| C2 | C4 | 1.415236 |
| C2 | H52 | 1.075980 |
| N3 | N6 | 1.348849 |
| N3 | C5 | 1.413341 |
| C4 | C19 | 1.503653 |
| C4 | N6 | 1.319017 |
| C5 | N8 | 1.321896 |
| C5 | C7 | 1.382825 |
| N6 | Y55 | 2.483796 |
| C7 | C9 | 1.396618 |
| C7 | H10 | 1.078889 |
| N8 | C11 | 1.315292 |
| C9 | O56 | 1.353085 |
| C9 | C12 | 1.394437 |
| C11 | C12 | 1.392042 |
| C11 | N13 | 1.412291 |
| C12 | H14 | 1.076879 |
| N13 | C15 | 1.364821 |
| N13 | N16 | 1.346400 |
| C15 | C18 | 1.373890 |
| C15 | H53 | 1.075002 |
| N16 | C17 | 1.317901 |
| N16 | Y55 | 2.462771 |
| C17 | C18 | 1.416159 |
| C17 | C33 | 1.505343 |
| C18 | H54 | 1.075949 |
| C19 | H50 | 1.099168 |
| C19 | N20 | 1.471593 |
| C19 | H49 | 1.091824 |
| N20 | C21 | 1.479814 |
| N20 | C22 | 1.468349 |
| N20 | Y55 | 2.644410 |
| C21 | H25 | 1.091092 |
| C21 | H24 | 1.093996 |
| C21 | C23 | 1.545121 |
| C22 | H30 | 1.095184 |
| C22 | C28 | 1.550662 |
| C22 | H29 | 1.090182 |
| C23 | O27 | 1.231153 |
| C23 | O26 | 1.275206 |
| O26 | Y55 | 2.328483 |
| C28 | O31 | 1.225007 |
| C28 | O32 | 1.285208 |
| O32 | Y55 | 2.291867 |
| C33 | H48 | 1.098724 |
| C33 | H47 | 1.091766 |
| C33 | N34 | 1.473867 |
| N34 | C36 | 1.470220 |
| N34 | C35 | 1.478297 |
| N34 | Y55 | 2.623082 |
| C35 | H39 | 1.090665 |
| C35 | H38 | 1.094551 |
| C35 | C37 | 1.545407 |
| C36 | C40 | 1.555128 |
| C36 | H42 | 1.095026 |
| C36 | H41 | 1.089164 |
| C37 | O43 | 1.275491 |
| C37 | O44 | 1.231534 |
| C40 | O46 | 1.225019 |
| C40 | O45 | 1.286880 |
| O43 | Y55 | 2.348135 |
| O45 | Y55 | 2.294023 |
| O56 | C57 | 1.419455 |
| C57 | H59 | 1.093427 |
| C57 | H58 | 1.087363 |
| C57 | H60 | 1.093515 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1949.43290267 | Eh |
| Nuclear Repulsion | 5186.48290849 | Eh |
| Electronic Energy | -7135.91581116 | Eh |
| One Electron Energy | -13037.23473587 | Eh |
| Two Electron Energy | 5901.31892471 | Eh |
| Potential Energy | -3864.14078179 | Eh |
| Kinetic Energy | 1914.70787912 | Eh |
| Virial Ratio | 2.01813594 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.55162 | 46.45763 | -5.09399 |
| y | 6.88639 | -6.56894 | 0.31744 |
| z | -30.64834 | 27.14726 | -3.50108 |
| μ [Debye] | 15.73187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1949.43290267 | Eh |
| Dispersion correction | -0.17933718 | Eh |
| Final Single Point Energy | -1949.82599951 | Eh |
| Nuclear Repulsion | 5186.48290849 | Eh |
Report data
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