GENERAL INFO
| Title: | T17_Ligand_optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479457 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C21H9N3O12Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O32 | 2.453691 |
| Y1 | N31 | 2.502542 |
| Y1 | O40 | 2.418006 |
| Y1 | N30 | 2.524464 |
| Y1 | O37 | 2.391710 |
| Y1 | O33 | 2.453688 |
| Y1 | O41 | 2.418014 |
| Y1 | N29 | 2.524456 |
| Y1 | O36 | 2.391684 |
| C2 | N29 | 1.322367 |
| C2 | C18 | 1.526693 |
| C2 | C4 | 1.384790 |
| C3 | C19 | 1.526692 |
| C3 | N30 | 1.322368 |
| C3 | C5 | 1.384789 |
| C4 | H6 | 1.080706 |
| C4 | C8 | 1.384221 |
| C5 | H7 | 1.080706 |
| C5 | C9 | 1.384221 |
| C8 | C11 | 1.383976 |
| C8 | H44 | 1.085825 |
| C9 | H10 | 1.085825 |
| C9 | C12 | 1.383975 |
| C11 | C14 | 1.385975 |
| C11 | H45 | 1.080521 |
| C12 | C15 | 1.385975 |
| C12 | H13 | 1.080521 |
| C14 | N29 | 1.322244 |
| C14 | C16 | 1.528560 |
| C15 | N30 | 1.322245 |
| C15 | C17 | 1.528559 |
| C16 | O32 | 1.255320 |
| C16 | O34 | 1.237401 |
| C17 | O33 | 1.255320 |
| C17 | O35 | 1.237400 |
| C18 | O38 | 1.235859 |
| C18 | O36 | 1.257949 |
| C19 | O39 | 1.235859 |
| C19 | O37 | 1.257948 |
| C20 | N31 | 1.323188 |
| C20 | C22 | 1.384980 |
| C20 | C27 | 1.528666 |
| C21 | C23 | 1.384979 |
| C21 | C28 | 1.528667 |
| C21 | N31 | 1.323188 |
| C22 | H24 | 1.080533 |
| C22 | C26 | 1.383920 |
| C23 | H25 | 1.080533 |
| C23 | C26 | 1.383921 |
| C26 | H46 | 1.085764 |
| C27 | O42 | 1.236461 |
| C27 | O40 | 1.256485 |
| C28 | O43 | 1.236460 |
| C28 | O41 | 1.256485 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1911.14708536 | Eh |
| Nuclear Repulsion | 4321.79818544 | Eh |
| Electronic Energy | -6232.94527080 | Eh |
| One Electron Energy | -11320.91241940 | Eh |
| Two Electron Energy | 5087.96714860 | Eh |
| Potential Energy | -3791.83348079 | Eh |
| Kinetic Energy | 1880.68639543 | Eh |
| Virial Ratio | 2.01619658 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00049 | -0.00046 | 0.00003 |
| y | -4.23474 | 4.06934 | -0.16540 |
| z | -0.00128 | 0.00124 | -0.00004 |
| μ [Debye] | 0.42040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1911.14708536 | Eh |
| Dispersion correction | -0.06903738 | Eh |
| Final Single Point Energy | -1911.40878254 | Eh |
| Nuclear Repulsion | 4321.79818544 | Eh |
Report data
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