GENERAL INFO
| Title: | T3_ligand_optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479404 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C34H18N6O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.231758 |
| O2 | C16 | 1.231758 |
| C3 | H5 | 1.079934 |
| C3 | C7 | 1.388405 |
| C3 | C17 | 1.393175 |
| C4 | C18 | 1.393176 |
| C4 | C8 | 1.388405 |
| C4 | H6 | 1.079935 |
| C7 | H9 | 1.083406 |
| C7 | C11 | 1.384655 |
| C8 | H10 | 1.083406 |
| C8 | C12 | 1.384656 |
| C11 | H13 | 1.080233 |
| C11 | C19 | 1.391231 |
| C12 | H14 | 1.080233 |
| C12 | C20 | 1.391231 |
| C15 | O21 | 1.269850 |
| C15 | C19 | 1.529174 |
| C16 | O22 | 1.269850 |
| C16 | C20 | 1.529172 |
| C17 | C24 | 1.482353 |
| C17 | N23 | 1.337320 |
| C18 | N26 | 1.337319 |
| C18 | C25 | 1.482351 |
| C19 | N23 | 1.331473 |
| C20 | N26 | 1.331473 |
| O21 | Y67 | 2.361363 |
| O22 | Y67 | 2.361337 |
| N23 | Y67 | 2.641980 |
| C24 | C28 | 1.396722 |
| C24 | N27 | 1.330304 |
| C25 | C29 | 1.396721 |
| C25 | N30 | 1.330305 |
| N26 | Y67 | 2.641977 |
| N27 | C31 | 1.330405 |
| C28 | C32 | 1.384665 |
| C28 | H33 | 1.079861 |
| C29 | C34 | 1.384664 |
| C29 | H35 | 1.079861 |
| N30 | C36 | 1.330405 |
| C31 | C37 | 1.482354 |
| C31 | C38 | 1.396727 |
| C32 | H39 | 1.082795 |
| C32 | C38 | 1.384641 |
| C34 | H40 | 1.082795 |
| C34 | C41 | 1.384642 |
| C36 | C42 | 1.482355 |
| C36 | C41 | 1.396727 |
| C37 | C44 | 1.393319 |
| C37 | N43 | 1.337272 |
| C38 | H45 | 1.079873 |
| C41 | H46 | 1.079873 |
| C42 | C47 | 1.393318 |
| C42 | N48 | 1.337273 |
| N43 | Y67 | 2.641725 |
| N43 | C49 | 1.331415 |
| C44 | H51 | 1.080035 |
| C44 | C50 | 1.388393 |
| C47 | C52 | 1.388393 |
| C47 | H53 | 1.080035 |
| N48 | Y67 | 2.641714 |
| N48 | C54 | 1.331416 |
| C49 | C55 | 1.529018 |
| C49 | C56 | 1.391255 |
| C50 | H57 | 1.083243 |
| C50 | C56 | 1.384686 |
| C52 | C59 | 1.384687 |
| C52 | H58 | 1.083243 |
| C54 | C60 | 1.529020 |
| C54 | C59 | 1.391255 |
| C55 | O62 | 1.269970 |
| C55 | O61 | 1.231701 |
| C56 | H63 | 1.080236 |
| C59 | H64 | 1.080236 |
| C60 | O66 | 1.269970 |
| C60 | O65 | 1.231701 |
| O62 | Y67 | 2.358969 |
| O66 | Y67 | 2.358956 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2274.81127962 | Eh |
| Nuclear Repulsion | 6770.67421023 | Eh |
| Electronic Energy | -9045.48548984 | Eh |
| One Electron Energy | -16639.15408870 | Eh |
| Two Electron Energy | 7593.66859886 | Eh |
| Potential Energy | -4519.16770329 | Eh |
| Kinetic Energy | 2244.35642368 | Eh |
| Virial Ratio | 2.01356953 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00158 | -0.00152 | 0.00006 |
| y | 0.29244 | -0.28868 | 0.00376 |
| z | -0.00137 | 0.00131 | -0.00006 |
| μ [Debye] | 0.00956 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2274.81127962 | Eh |
| Dispersion correction | -0.220596 | Eh |
| Final Single Point Energy | -2275.38827597 | Eh |
| Nuclear Repulsion | 6770.67421023 | Eh |
Report data
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