GENERAL INFO
| Title: | T21_Ligand_Optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479470 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C28H14N10O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O52 | 2.326686 |
| Y1 | O59 | 2.321060 |
| Y1 | O10 | 2.333515 |
| Y1 | O24 | 2.327791 |
| N2 | C3 | 1.322028 |
| N2 | C5 | 1.336175 |
| C3 | C4 | 1.395810 |
| C3 | C8 | 1.527215 |
| C4 | H29 | 1.080506 |
| C4 | C7 | 1.385748 |
| C5 | C11 | 1.457802 |
| C5 | C6 | 1.389629 |
| C6 | H31 | 1.082672 |
| C6 | C7 | 1.392569 |
| C7 | H30 | 1.083130 |
| C8 | O10 | 1.272638 |
| C8 | O9 | 1.229416 |
| C11 | N15 | 1.353960 |
| C11 | N12 | 1.308621 |
| N12 | C13 | 1.347391 |
| C13 | N14 | 1.327266 |
| C13 | C17 | 1.460778 |
| N14 | N15 | 1.357462 |
| N15 | H16 | 1.004649 |
| C17 | C20 | 1.389687 |
| C17 | N18 | 1.336536 |
| N18 | C19 | 1.325005 |
| C19 | C21 | 1.393578 |
| C19 | C23 | 1.525565 |
| C20 | C22 | 1.390640 |
| C20 | H27 | 1.081208 |
| C21 | C22 | 1.387432 |
| C21 | H28 | 1.080480 |
| C22 | H26 | 1.083353 |
| C23 | O25 | 1.228875 |
| C23 | O24 | 1.274934 |
| H32 | C33 | 1.083104 |
| C33 | C34 | 1.392559 |
| C33 | C35 | 1.385824 |
| C34 | C40 | 1.389374 |
| C34 | H36 | 1.082669 |
| C35 | H37 | 1.080478 |
| C35 | C41 | 1.395831 |
| H38 | N39 | 1.004645 |
| N39 | N43 | 1.357589 |
| N39 | C42 | 1.354017 |
| C40 | N44 | 1.336065 |
| C40 | C42 | 1.457986 |
| C41 | C46 | 1.527979 |
| C41 | N44 | 1.321936 |
| C42 | N48 | 1.308586 |
| N43 | C45 | 1.327115 |
| C45 | N48 | 1.347729 |
| C45 | C49 | 1.460932 |
| C46 | O47 | 1.229108 |
| C46 | O52 | 1.273022 |
| C49 | C50 | 1.389847 |
| C49 | N53 | 1.336428 |
| C50 | C54 | 1.390842 |
| C50 | H51 | 1.081172 |
| N53 | C55 | 1.324937 |
| C54 | H56 | 1.083373 |
| C54 | C57 | 1.387560 |
| C55 | C58 | 1.525372 |
| C55 | C57 | 1.393488 |
| C57 | H60 | 1.080544 |
| C58 | O59 | 1.275172 |
| C58 | O61 | 1.228813 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2262.75368104 | Eh |
| Nuclear Repulsion | 6266.15459563 | Eh |
| Electronic Energy | -8528.90827668 | Eh |
| One Electron Energy | -15619.50449366 | Eh |
| Two Electron Energy | 7090.59621698 | Eh |
| Potential Energy | -4491.17959344 | Eh |
| Kinetic Energy | 2228.42591239 | Eh |
| Virial Ratio | 2.01540449 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.34539 | -1.01058 | 0.33481 |
| y | 1.44536 | -0.89981 | 0.54555 |
| z | 3.95309 | -3.12518 | 0.82791 |
| μ [Debye] | 2.65998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2262.75368104 | Eh |
| Dispersion correction | -0.18213829 | Eh |
| Final Single Point Energy | -2263.33735721 | Eh |
| Nuclear Repulsion | 6266.15459563 | Eh |
Report data
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