GENERAL INFO
| Title: | T4_ligand_optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479403 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C33H15N3O12S3Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( WB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C6 | 1.327458 |
| N1 | C2 | 1.326404 |
| N1 | Y15 | 2.535771 |
| C2 | C9 | 1.534435 |
| C2 | C3 | 1.388786 |
| C3 | H7 | 1.083530 |
| C3 | C4 | 1.393327 |
| C4 | C5 | 1.394096 |
| C4 | C24 | 1.474822 |
| C5 | H8 | 1.082479 |
| C5 | C6 | 1.386412 |
| C6 | C10 | 1.532718 |
| C9 | O11 | 1.259199 |
| C9 | O12 | 1.238581 |
| C10 | O14 | 1.258326 |
| C10 | O13 | 1.239874 |
| O11 | Y15 | 2.409840 |
| O14 | Y15 | 2.479017 |
| Y15 | N16 | 2.512699 |
| Y15 | N40 | 2.525379 |
| Y15 | O61 | 2.449612 |
| Y15 | O38 | 2.399955 |
| Y15 | O58 | 2.408577 |
| Y15 | O36 | 2.416049 |
| N16 | C17 | 1.324711 |
| N16 | C18 | 1.326084 |
| C17 | C34 | 1.534453 |
| C17 | C19 | 1.388799 |
| C18 | C21 | 1.386599 |
| C18 | C35 | 1.533674 |
| C19 | C20 | 1.393992 |
| C19 | H22 | 1.083633 |
| C20 | C29 | 1.474962 |
| C20 | C21 | 1.394372 |
| C21 | H23 | 1.082610 |
| C24 | C25 | 1.369065 |
| C24 | S28 | 1.721365 |
| C25 | C26 | 1.424118 |
| C25 | H65 | 1.082178 |
| C26 | C27 | 1.364022 |
| C26 | H67 | 1.083967 |
| C27 | S28 | 1.711510 |
| C27 | H66 | 1.080323 |
| C29 | S33 | 1.721423 |
| C29 | C30 | 1.368540 |
| C30 | C31 | 1.424497 |
| C30 | H64 | 1.082191 |
| C31 | H63 | 1.083948 |
| C31 | C32 | 1.363883 |
| C32 | S33 | 1.712145 |
| C32 | H62 | 1.080352 |
| C34 | O39 | 1.237495 |
| C34 | O38 | 1.261884 |
| C35 | O37 | 1.238161 |
| C35 | O36 | 1.260923 |
| N40 | C42 | 1.326565 |
| N40 | C41 | 1.325785 |
| C41 | C56 | 1.532335 |
| C41 | C43 | 1.387372 |
| C42 | C45 | 1.386582 |
| C42 | C59 | 1.534709 |
| C43 | H47 | 1.083706 |
| C43 | C44 | 1.393102 |
| C44 | C45 | 1.394467 |
| C44 | C48 | 1.474495 |
| C45 | H46 | 1.082258 |
| C48 | S49 | 1.722435 |
| C48 | C52 | 1.369033 |
| S49 | C50 | 1.711029 |
| C50 | H55 | 1.080291 |
| C50 | C51 | 1.363613 |
| C51 | C52 | 1.423946 |
| C51 | H54 | 1.083790 |
| C52 | H53 | 1.081883 |
| C56 | O58 | 1.258066 |
| C56 | O57 | 1.238658 |
| C59 | O60 | 1.239564 |
| C59 | O61 | 1.258357 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3568.20562362 | Eh |
| Nuclear Repulsion | 7290.35213479 | Eh |
| Electronic Energy | -10858.55775841 | Eh |
| One Electron Energy | -19536.65947214 | Eh |
| Two Electron Energy | 8678.10171374 | Eh |
| Potential Energy | -7098.93551233 | Eh |
| Kinetic Energy | 3530.72988871 | Eh |
| Virial Ratio | 2.01061416 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.76804 | -3.60152 | 0.16652 |
| y | -14.94652 | 14.22510 | -0.72142 |
| z | -29.62601 | 28.18681 | -1.43920 |
| μ [Debye] | 4.11384 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3568.20562362 | Eh |
| Dispersion correction | -0.24437622 | Eh |
| Final Single Point Energy | -3568.64849965 | Eh |
| Nuclear Repulsion | 7290.35213479 | Eh |
Report data
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