GENERAL INFO
| Title: | T21_Ligand_Optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479472 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C28H14N10O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O52 | 2.335026 |
| Y1 | O59 | 2.325068 |
| Y1 | O10 | 2.336415 |
| Y1 | O24 | 2.322355 |
| N2 | C3 | 1.331087 |
| N2 | C5 | 1.345784 |
| C3 | C4 | 1.401897 |
| C3 | C8 | 1.529974 |
| C4 | H29 | 1.089849 |
| C4 | C7 | 1.392439 |
| C5 | C11 | 1.458234 |
| C5 | C6 | 1.397700 |
| C6 | H31 | 1.091650 |
| C6 | C7 | 1.397817 |
| C7 | H30 | 1.091905 |
| C8 | O10 | 1.283379 |
| C8 | O9 | 1.239825 |
| C11 | N15 | 1.362529 |
| C11 | N12 | 1.319169 |
| N12 | C13 | 1.352483 |
| C13 | N14 | 1.341161 |
| C13 | C17 | 1.461904 |
| N14 | N15 | 1.358773 |
| N15 | H16 | 1.013525 |
| C17 | C20 | 1.397530 |
| C17 | N18 | 1.345442 |
| N18 | C19 | 1.333242 |
| C19 | C21 | 1.400152 |
| C19 | C23 | 1.527662 |
| C20 | C22 | 1.396485 |
| C20 | H27 | 1.090174 |
| C21 | C22 | 1.393959 |
| C21 | H28 | 1.089889 |
| C22 | H26 | 1.092189 |
| C23 | O25 | 1.239305 |
| C23 | O24 | 1.285926 |
| H32 | C33 | 1.091908 |
| C33 | C34 | 1.397824 |
| C33 | C35 | 1.392408 |
| C34 | H36 | 1.091665 |
| C34 | C40 | 1.397736 |
| C35 | H37 | 1.089870 |
| C35 | C41 | 1.401897 |
| H38 | N39 | 1.013526 |
| N39 | C42 | 1.362421 |
| N39 | N43 | 1.358863 |
| C40 | N44 | 1.345686 |
| C40 | C42 | 1.458217 |
| C41 | C46 | 1.529983 |
| C41 | N44 | 1.331086 |
| C42 | N48 | 1.319284 |
| N43 | C45 | 1.341209 |
| C45 | N48 | 1.352254 |
| C45 | C49 | 1.461847 |
| C46 | O47 | 1.239789 |
| C46 | O52 | 1.283368 |
| C49 | N53 | 1.345650 |
| C49 | C50 | 1.397451 |
| C50 | H51 | 1.090157 |
| C50 | C54 | 1.396449 |
| N53 | C55 | 1.333311 |
| C54 | H56 | 1.092178 |
| C54 | C57 | 1.393923 |
| C55 | C58 | 1.527739 |
| C55 | C57 | 1.400175 |
| C57 | H60 | 1.089893 |
| C58 | O59 | 1.285943 |
| C58 | O61 | 1.239339 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2261.50885970 | Eh |
| Nuclear Repulsion | 6266.15459563 | Eh |
| Electronic Energy | -8527.66345533 | Eh |
| One Electron Energy | -15619.48335147 | Eh |
| Two Electron Energy | 7091.81989614 | Eh |
| Potential Energy | -4489.48416115 | Eh |
| Kinetic Energy | 2227.97530145 | Eh |
| Virial Ratio | 2.01505114 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.07903 | 0.20101 | 0.28004 |
| y | -0.04380 | 0.48520 | 0.44141 |
| z | 0.33134 | 0.29267 | 0.62401 |
| μ [Debye] | 2.06910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2261.5088597 | Eh |
| Dispersion correction | -0.10547051 | Eh |
| Final Single Point Energy | -2261.98302775 | Eh |
| Nuclear Repulsion | 6266.15459563 | Eh |
Report data
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