GENERAL INFO
| Title: | T19_Ligand_Optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479469 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C42H32F9N2O7Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O38 | 2.325636 |
| Y1 | O80 | 2.330419 |
| Y1 | O39 | 2.267880 |
| Y1 | O81 | 2.346590 |
| Y1 | O85 | 2.499186 |
| Y1 | N2 | 2.559645 |
| Y1 | O59 | 2.339410 |
| Y1 | O60 | 2.372485 |
| N2 | C4 | 1.346523 |
| N2 | C11 | 1.346213 |
| N3 | C20 | 1.340960 |
| N3 | C13 | 1.341237 |
| C4 | C6 | 1.389975 |
| C4 | H5 | 1.089962 |
| C6 | H7 | 1.090028 |
| C6 | C8 | 1.402259 |
| C8 | C9 | 1.403102 |
| C8 | C17 | 1.476597 |
| C9 | H10 | 1.090104 |
| C9 | C11 | 1.389380 |
| C11 | H12 | 1.090370 |
| C13 | C15 | 1.394360 |
| C13 | H14 | 1.094000 |
| C15 | H16 | 1.090910 |
| C15 | C17 | 1.402532 |
| C17 | C18 | 1.402493 |
| C18 | H19 | 1.091125 |
| C18 | C20 | 1.394256 |
| C20 | H21 | 1.094151 |
| C22 | F40 | 1.358729 |
| C22 | F42 | 1.357874 |
| C22 | F41 | 1.354844 |
| C22 | C23 | 1.546360 |
| C23 | O38 | 1.265747 |
| C23 | C24 | 1.396608 |
| C24 | H25 | 1.084551 |
| C24 | C26 | 1.415287 |
| C26 | O39 | 1.276040 |
| C26 | C27 | 1.491703 |
| C27 | C36 | 1.405651 |
| C27 | C28 | 1.405147 |
| C28 | C30 | 1.393504 |
| C28 | H29 | 1.089793 |
| C30 | C32 | 1.397666 |
| C30 | H31 | 1.091052 |
| C32 | H33 | 1.091401 |
| C32 | C34 | 1.397547 |
| C34 | C36 | 1.391725 |
| C34 | H35 | 1.091222 |
| C36 | H37 | 1.089712 |
| C43 | F63 | 1.356713 |
| C43 | F61 | 1.359188 |
| C43 | C44 | 1.544356 |
| C43 | F62 | 1.356164 |
| C44 | O59 | 1.270633 |
| C44 | C45 | 1.392500 |
| C45 | C47 | 1.421076 |
| C45 | H46 | 1.085340 |
| C47 | C48 | 1.493030 |
| C47 | O60 | 1.270519 |
| C48 | C57 | 1.404567 |
| C48 | C49 | 1.404049 |
| C49 | H50 | 1.089976 |
| C49 | C51 | 1.393904 |
| C51 | H52 | 1.091035 |
| C51 | C53 | 1.397085 |
| C53 | C55 | 1.398459 |
| C53 | H54 | 1.091336 |
| C55 | C57 | 1.392430 |
| C55 | H56 | 1.091469 |
| C57 | H58 | 1.090202 |
| C64 | F83 | 1.358474 |
| C64 | C65 | 1.546186 |
| C64 | F84 | 1.360025 |
| C64 | F82 | 1.351761 |
| C65 | C66 | 1.395917 |
| C65 | O80 | 1.267427 |
| C66 | H67 | 1.085276 |
| C66 | C68 | 1.416154 |
| C68 | O81 | 1.275354 |
| C68 | C69 | 1.490463 |
| C69 | C78 | 1.405693 |
| C69 | C70 | 1.404226 |
| C70 | C72 | 1.394105 |
| C70 | H71 | 1.090456 |
| C72 | H73 | 1.091060 |
| C72 | C74 | 1.397600 |
| C74 | H75 | 1.091319 |
| C74 | C76 | 1.398130 |
| C76 | H77 | 1.091679 |
| C76 | C78 | 1.391759 |
| C78 | H79 | 1.090204 |
| O85 | H86 | 0.980128 |
| O85 | C87 | 1.447421 |
| C87 | H88 | 1.098684 |
| C87 | C90 | 1.516129 |
| C87 | H89 | 1.101695 |
| C90 | H93 | 1.100804 |
| C90 | H92 | 1.099722 |
| C90 | H91 | 1.098786 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3190.26512598 | Eh |
| Nuclear Repulsion | 9773.06245952 | Eh |
| Electronic Energy | -12963.32758550 | Eh |
| One Electron Energy | -23872.10999021 | Eh |
| Two Electron Energy | 10908.78240471 | Eh |
| Potential Energy | -6350.81118400 | Eh |
| Kinetic Energy | 3160.54605802 | Eh |
| Virial Ratio | 2.00940314 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.69445 | 22.56323 | -2.13122 |
| y | 42.36618 | -39.88583 | 2.48035 |
| z | -9.15750 | 9.35552 | 0.19801 |
| μ [Debye] | 8.32743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3190.26512598 | Eh |
| Dispersion correction | -0.14227357 | Eh |
| Final Single Point Energy | -3190.91632319 | Eh |
| Nuclear Repulsion | 9773.06245952 | Eh |
Report data
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