GENERAL INFO
| Title: | T19_Ligand_Optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479468 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C42H32F9N2O7Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O39 | 2.250669 |
| Y1 | O38 | 2.353146 |
| Y1 | O80 | 2.344394 |
| Y1 | O81 | 2.320932 |
| Y1 | O85 | 2.436182 |
| Y1 | O60 | 2.437307 |
| Y1 | N2 | 2.570129 |
| Y1 | O59 | 2.338319 |
| N2 | C11 | 1.337897 |
| N2 | C4 | 1.339555 |
| N3 | C13 | 1.333683 |
| N3 | C20 | 1.332993 |
| C4 | H5 | 1.080482 |
| C4 | C6 | 1.382213 |
| C6 | H7 | 1.080972 |
| C6 | C8 | 1.395026 |
| C8 | C9 | 1.396277 |
| C8 | C17 | 1.474717 |
| C9 | C11 | 1.383957 |
| C9 | H10 | 1.081359 |
| C11 | H12 | 1.081039 |
| C13 | H14 | 1.084790 |
| C13 | C15 | 1.387568 |
| C15 | H16 | 1.082064 |
| C15 | C17 | 1.395627 |
| C17 | C18 | 1.394824 |
| C18 | C20 | 1.388667 |
| C18 | H19 | 1.081899 |
| C20 | H21 | 1.085065 |
| C22 | C23 | 1.544554 |
| C22 | F42 | 1.346964 |
| C22 | F41 | 1.345488 |
| C22 | F40 | 1.344435 |
| C23 | C24 | 1.391899 |
| C23 | O38 | 1.254975 |
| C24 | H25 | 1.075107 |
| C24 | C26 | 1.408629 |
| C26 | O39 | 1.264411 |
| C26 | C27 | 1.490070 |
| C27 | C28 | 1.397489 |
| C27 | C36 | 1.399797 |
| C28 | H29 | 1.081039 |
| C28 | C30 | 1.387893 |
| C30 | H31 | 1.082391 |
| C30 | C32 | 1.390861 |
| C32 | H33 | 1.082821 |
| C32 | C34 | 1.390931 |
| C34 | C36 | 1.385224 |
| C34 | H35 | 1.082251 |
| C36 | H37 | 1.079822 |
| C43 | C44 | 1.543602 |
| C43 | F61 | 1.350954 |
| C43 | F62 | 1.342628 |
| C43 | F63 | 1.346604 |
| C44 | O59 | 1.264217 |
| C44 | C45 | 1.382389 |
| C45 | H46 | 1.077017 |
| C45 | C47 | 1.421788 |
| C47 | C48 | 1.489891 |
| C47 | O60 | 1.253147 |
| C48 | C57 | 1.397568 |
| C48 | C49 | 1.395006 |
| C49 | C51 | 1.388625 |
| C49 | H50 | 1.081594 |
| C51 | H52 | 1.082216 |
| C51 | C53 | 1.390390 |
| C53 | C55 | 1.392084 |
| C53 | H54 | 1.082812 |
| C55 | C57 | 1.385768 |
| C55 | H56 | 1.082972 |
| C57 | H58 | 1.081048 |
| C64 | F83 | 1.347698 |
| C64 | C65 | 1.542124 |
| C64 | F84 | 1.344874 |
| C64 | F82 | 1.344393 |
| C65 | O80 | 1.257028 |
| C65 | C66 | 1.384797 |
| C66 | H67 | 1.075723 |
| C66 | C68 | 1.411118 |
| C68 | C69 | 1.486293 |
| C68 | O81 | 1.263644 |
| C69 | C78 | 1.397635 |
| C69 | C70 | 1.398035 |
| C70 | H71 | 1.081331 |
| C70 | C72 | 1.387530 |
| C72 | C74 | 1.391092 |
| C72 | H73 | 1.082508 |
| C74 | H75 | 1.082784 |
| C74 | C76 | 1.391550 |
| C76 | H77 | 1.082042 |
| C76 | C78 | 1.386498 |
| C78 | H79 | 1.080758 |
| O85 | H86 | 0.968675 |
| O85 | C87 | 1.447100 |
| C87 | C90 | 1.512619 |
| C87 | H88 | 1.088931 |
| C87 | H89 | 1.091532 |
| C90 | H93 | 1.093174 |
| C90 | H91 | 1.090675 |
| C90 | H92 | 1.092238 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3192.23223531 | Eh |
| Nuclear Repulsion | 9773.06245952 | Eh |
| Electronic Energy | -12965.29469483 | Eh |
| One Electron Energy | -23872.21852373 | Eh |
| Two Electron Energy | 10906.92382891 | Eh |
| Potential Energy | -6353.55813189 | Eh |
| Kinetic Energy | 3161.32589658 | Eh |
| Virial Ratio | 2.00977638 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3192.23223531 | Eh |
| Dispersion correction | -0.24226882 | Eh |
| Final Single Point Energy | -3192.92161052 | Eh |
| Nuclear Repulsion | 9773.06245952 | Eh |
Report data
This HTML file
