GENERAL INFO
| Title: | T20_Ligand_optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479465 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C19H11N8O9Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O7 | 2.364736 |
| Y1 | O3 | 2.360480 |
| Y1 | O6 | 2.364755 |
| Y1 | N14 | 2.514653 |
| Y1 | O10 | 2.353928 |
| Y1 | O2 | 2.364767 |
| Y1 | O11 | 2.370843 |
| Y1 | N15 | 2.519956 |
| O2 | N4 | 1.298799 |
| O3 | N4 | 1.295786 |
| N4 | O5 | 1.209895 |
| O6 | N8 | 1.295379 |
| O7 | N8 | 1.298980 |
| N8 | O9 | 1.210147 |
| O10 | N12 | 1.305306 |
| O11 | N12 | 1.291081 |
| N12 | O13 | 1.207247 |
| N14 | C30 | 1.342267 |
| N14 | C27 | 1.349645 |
| N15 | C16 | 1.342946 |
| N15 | C20 | 1.352535 |
| C16 | H21 | 1.090764 |
| C16 | C17 | 1.394547 |
| C17 | H22 | 1.089602 |
| C17 | C18 | 1.392321 |
| C18 | C19 | 1.393934 |
| C18 | H23 | 1.090045 |
| C19 | C24 | 1.512477 |
| C19 | C20 | 1.405389 |
| C20 | C27 | 1.472706 |
| C24 | N34 | 1.456728 |
| C24 | H35 | 1.115795 |
| C24 | C25 | 1.522869 |
| C25 | H39 | 1.115412 |
| C25 | N38 | 1.457667 |
| C25 | C26 | 1.511759 |
| C26 | C28 | 1.394226 |
| C26 | C27 | 1.405477 |
| C28 | C29 | 1.393267 |
| C28 | H33 | 1.090067 |
| C29 | C30 | 1.394040 |
| C29 | H32 | 1.089511 |
| C30 | H31 | 1.090842 |
| N34 | C36 | 1.297799 |
| C36 | C40 | 1.446331 |
| C36 | C37 | 1.499776 |
| C37 | C43 | 1.451125 |
| C37 | N38 | 1.295973 |
| C40 | C41 | 1.366617 |
| C40 | H46 | 1.089885 |
| C41 | C47 | 1.427245 |
| C41 | C42 | 1.461587 |
| C42 | C43 | 1.353491 |
| C42 | H45 | 1.090037 |
| C43 | H44 | 1.090411 |
| C47 | N48 | 1.165991 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1882.53805772 | Eh |
| Nuclear Repulsion | 4026.95505835 | Eh |
| Electronic Energy | -5909.49311607 | Eh |
| One Electron Energy | -10596.54788796 | Eh |
| Two Electron Energy | 4687.05477190 | Eh |
| Potential Energy | -3731.15996022 | Eh |
| Kinetic Energy | 1848.62190250 | Eh |
| Virial Ratio | 2.01834672 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -200.61277 | 196.50170 | -4.11107 |
| y | -31.07760 | 30.16792 | -0.90968 |
| z | 69.39615 | -68.29641 | 1.09974 |
| μ [Debye] | 11.06129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1882.53805772 | Eh |
| Dispersion correction | -0.07609083 | Eh |
| Final Single Point Energy | -1882.72046406 | Eh |
| Nuclear Repulsion | 4026.95505835 | Eh |
Report data
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