GENERAL INFO
| Title: | T1_ligand_optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479392 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C52H28N4O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Y42 | 2.526825 |
| N1 | C2 | 1.311115 |
| N1 | C6 | 1.336505 |
| C2 | C3 | 1.405446 |
| C2 | C7 | 1.538801 |
| C3 | H87 | 1.081027 |
| C3 | C4 | 1.388983 |
| C4 | C5 | 1.430014 |
| C4 | C30 | 1.478400 |
| C5 | C10 | 1.436772 |
| C5 | C6 | 1.399685 |
| C6 | C11 | 1.432717 |
| C7 | O8 | 1.282453 |
| C7 | O9 | 1.224601 |
| O8 | Y42 | 2.382494 |
| C10 | H15 | 1.081138 |
| C10 | C13 | 1.367984 |
| C11 | N16 | 1.335729 |
| C11 | C12 | 1.401481 |
| C12 | C17 | 1.428425 |
| C12 | C13 | 1.437075 |
| C13 | H14 | 1.080911 |
| N16 | C19 | 1.310730 |
| N16 | Y42 | 2.561045 |
| C17 | C18 | 1.388434 |
| C17 | C20 | 1.480401 |
| C18 | C19 | 1.404033 |
| C18 | H85 | 1.080866 |
| C19 | C82 | 1.535067 |
| C20 | C21 | 1.397916 |
| C20 | C25 | 1.397566 |
| C21 | C22 | 1.388512 |
| C21 | H26 | 1.081850 |
| C22 | H27 | 1.082961 |
| C22 | C23 | 1.390469 |
| C23 | H28 | 1.082762 |
| C23 | C24 | 1.390347 |
| C24 | H29 | 1.082769 |
| C24 | C25 | 1.388600 |
| C25 | H41 | 1.082369 |
| C30 | C32 | 1.397326 |
| C30 | C31 | 1.398523 |
| C31 | H40 | 1.082175 |
| C31 | C34 | 1.388089 |
| C32 | H36 | 1.082287 |
| C32 | C33 | 1.388709 |
| C33 | C35 | 1.390285 |
| C33 | H38 | 1.082818 |
| C34 | H39 | 1.082919 |
| C34 | C35 | 1.390596 |
| C35 | H37 | 1.082741 |
| Y42 | O58 | 2.358571 |
| Y42 | N49 | 2.574726 |
| Y42 | O84 | 2.354232 |
| Y42 | O57 | 2.362112 |
| Y42 | N43 | 2.563396 |
| N43 | C44 | 1.311087 |
| N43 | C88 | 1.338557 |
| C44 | C54 | 1.538085 |
| C44 | C45 | 1.405885 |
| C45 | C46 | 1.387107 |
| C45 | H86 | 1.080965 |
| C46 | C60 | 1.478987 |
| C46 | C47 | 1.429281 |
| C47 | C90 | 1.435025 |
| C47 | C88 | 1.402483 |
| C48 | C50 | 1.429867 |
| C48 | C89 | 1.403301 |
| C48 | C91 | 1.435139 |
| N49 | C89 | 1.340623 |
| N49 | C52 | 1.312494 |
| C50 | C71 | 1.479713 |
| C50 | C51 | 1.385777 |
| C51 | C52 | 1.405697 |
| C51 | H53 | 1.081021 |
| C52 | C55 | 1.536365 |
| C54 | O57 | 1.282502 |
| C54 | O56 | 1.225191 |
| C55 | O59 | 1.224674 |
| C55 | O58 | 1.280362 |
| C60 | C61 | 1.397374 |
| C60 | C65 | 1.398408 |
| C61 | H66 | 1.082268 |
| C61 | C62 | 1.388902 |
| C62 | C63 | 1.390245 |
| C62 | H68 | 1.082835 |
| C63 | H67 | 1.082759 |
| C63 | C64 | 1.390693 |
| C64 | C65 | 1.388068 |
| C64 | H70 | 1.082924 |
| C65 | H69 | 1.082224 |
| C71 | C73 | 1.397673 |
| C71 | C72 | 1.397694 |
| C72 | H78 | 1.082247 |
| C72 | C74 | 1.388565 |
| C73 | H77 | 1.082296 |
| C73 | C76 | 1.388597 |
| C74 | H79 | 1.082869 |
| C74 | C75 | 1.390568 |
| C75 | C76 | 1.390129 |
| C75 | H81 | 1.082788 |
| C76 | H80 | 1.082886 |
| C82 | O84 | 1.282565 |
| C82 | O83 | 1.224346 |
| C88 | C89 | 1.435885 |
| C90 | C91 | 1.366143 |
| C90 | H92 | 1.081048 |
| C91 | H93 | 1.081060 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2856.91759302 | Eh |
| Nuclear Repulsion | 8761.09830617 | Eh |
| Electronic Energy | -11618.01589919 | Eh |
| One Electron Energy | -21391.83722201 | Eh |
| Two Electron Energy | 9773.82132281 | Eh |
| Potential Energy | -5674.18089314 | Eh |
| Kinetic Energy | 2817.26330012 | Eh |
| Virial Ratio | 2.01407547 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.19194 | -6.90680 | 0.28513 |
| y | 1.87318 | -2.00723 | -0.13405 |
| z | 18.65452 | -18.00169 | 0.65283 |
| μ [Debye] | 1.84252 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2856.91759302 | Eh |
| Dispersion correction | -0.28030094 | Eh |
| Final Single Point Energy | -2857.71197243 | Eh |
| Nuclear Repulsion | 8761.09830617 | Eh |
Report data
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