GENERAL INFO
| Title: | T6_ligand_optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479413 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C45H21N3O12Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.338396 |
| N1 | Y28 | 2.515033 |
| N1 | C6 | 1.338390 |
| C2 | C3 | 1.393325 |
| C2 | C9 | 1.535630 |
| C3 | H7 | 1.089623 |
| C3 | C4 | 1.411069 |
| C4 | C15 | 1.417068 |
| C4 | C5 | 1.411084 |
| C5 | C6 | 1.393216 |
| C5 | H8 | 1.089626 |
| C6 | C10 | 1.535540 |
| C9 | O11 | 1.249410 |
| C9 | O12 | 1.274103 |
| C10 | O14 | 1.274044 |
| C10 | O13 | 1.249422 |
| O12 | Y28 | 2.427448 |
| O14 | Y28 | 2.428651 |
| C15 | C16 | 1.225304 |
| C16 | C17 | 1.412181 |
| C17 | C22 | 1.416224 |
| C17 | C18 | 1.416185 |
| C18 | C19 | 1.391826 |
| C18 | H23 | 1.090650 |
| C19 | H25 | 1.092628 |
| C19 | C20 | 1.399392 |
| C20 | H24 | 1.091902 |
| C20 | C21 | 1.399478 |
| C21 | H27 | 1.092639 |
| C21 | C22 | 1.391741 |
| C22 | H26 | 1.090661 |
| Y28 | N29 | 2.514962 |
| Y28 | O66 | 2.428847 |
| Y28 | O42 | 2.426346 |
| Y28 | N56 | 2.515315 |
| Y28 | O39 | 2.426750 |
| Y28 | O68 | 2.427477 |
| N29 | C31 | 1.338312 |
| N29 | C30 | 1.338387 |
| C30 | C37 | 1.535114 |
| C30 | C32 | 1.393161 |
| C31 | C34 | 1.393548 |
| C31 | C38 | 1.535520 |
| C32 | H35 | 1.089625 |
| C32 | C33 | 1.411101 |
| C33 | C43 | 1.417080 |
| C33 | C34 | 1.411067 |
| C34 | H36 | 1.089565 |
| C37 | O40 | 1.249468 |
| C37 | O39 | 1.273989 |
| C38 | O42 | 1.274127 |
| C38 | O41 | 1.249486 |
| C43 | C44 | 1.225302 |
| C44 | C45 | 1.412237 |
| C45 | C46 | 1.416286 |
| C45 | C50 | 1.415985 |
| C46 | C47 | 1.391646 |
| C46 | H51 | 1.090611 |
| C47 | C48 | 1.399515 |
| C47 | H53 | 1.092642 |
| C48 | H52 | 1.091905 |
| C48 | C49 | 1.399386 |
| C49 | C50 | 1.392044 |
| C49 | H55 | 1.092660 |
| C50 | H54 | 1.090636 |
| N56 | C61 | 1.338405 |
| N56 | C57 | 1.338485 |
| C57 | C58 | 1.393301 |
| C57 | C64 | 1.535376 |
| C58 | C59 | 1.411002 |
| C58 | H62 | 1.089595 |
| C59 | C70 | 1.417144 |
| C59 | C60 | 1.411046 |
| C60 | H63 | 1.089577 |
| C60 | C61 | 1.393395 |
| C61 | C65 | 1.535374 |
| C64 | O67 | 1.249501 |
| C64 | O66 | 1.274067 |
| C65 | O69 | 1.249477 |
| C65 | O68 | 1.273961 |
| C70 | C71 | 1.225299 |
| C71 | C72 | 1.412237 |
| C72 | C77 | 1.416211 |
| C72 | C73 | 1.416165 |
| C73 | C74 | 1.391852 |
| C73 | H78 | 1.090671 |
| C74 | H80 | 1.092618 |
| C74 | C75 | 1.399382 |
| C75 | H79 | 1.091916 |
| C75 | C76 | 1.399452 |
| C76 | C77 | 1.391735 |
| C76 | H82 | 1.092608 |
| C77 | H81 | 1.090659 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2829.31517552 | Eh |
| Nuclear Repulsion | 6879.82230942 | Eh |
| Electronic Energy | -9709.13748495 | Eh |
| One Electron Energy | -17663.30757250 | Eh |
| Two Electron Energy | 7954.17008755 | Eh |
| Potential Energy | -5612.79588654 | Eh |
| Kinetic Energy | 2783.48071102 | Eh |
| Virial Ratio | 2.01646660 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.65236 | 3.51414 | -0.13822 |
| y | -0.57883 | 0.54729 | -0.03155 |
| z | 2.73502 | -2.63441 | 0.10061 |
| μ [Debye] | 0.44187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2829.31517552 | Eh |
| Dispersion correction | -0.12556666 | Eh |
| Final Single Point Energy | -2831.01660307 | Eh |
| Nuclear Repulsion | 6879.82230942 | Eh |
Report data
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