GENERAL INFO
| Title: | T15_Ligand_optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479449 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C49H42NO7Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O7 | 2.302005 |
| Y1 | O2 | 2.314456 |
| Y1 | O15 | 2.256027 |
| Y1 | O12 | 2.301362 |
| Y1 | O8 | 2.289313 |
| Y1 | O9 | 2.296718 |
| Y1 | O86 | 2.381451 |
| O2 | C41 | 1.279738 |
| C3 | C33 | 1.416783 |
| C3 | H4 | 1.086474 |
| C3 | C41 | 1.405623 |
| C5 | H6 | 1.091009 |
| C5 | C42 | 1.394540 |
| C5 | C56 | 1.403445 |
| O7 | C33 | 1.271886 |
| O8 | C60 | 1.275174 |
| O9 | C50 | 1.279585 |
| C10 | C58 | 1.393385 |
| C10 | H11 | 1.090626 |
| C10 | C56 | 1.404476 |
| O12 | C18 | 1.277639 |
| C13 | C36 | 1.394288 |
| C13 | C19 | 1.397336 |
| C13 | H14 | 1.091324 |
| O15 | C65 | 1.279886 |
| C16 | C84 | 1.394438 |
| C16 | H17 | 1.090591 |
| C16 | C57 | 1.404291 |
| C18 | C48 | 1.409350 |
| C18 | C56 | 1.496026 |
| C19 | H20 | 1.091378 |
| C19 | C76 | 1.397779 |
| C21 | C63 | 1.397696 |
| C21 | H22 | 1.091492 |
| C21 | C70 | 1.392557 |
| C23 | C51 | 1.393675 |
| C23 | C53 | 1.404251 |
| C23 | H24 | 1.090619 |
| C25 | H26 | 1.090210 |
| C25 | C74 | 1.393705 |
| C25 | C38 | 1.404719 |
| C27 | C80 | 1.397371 |
| C27 | C46 | 1.392774 |
| C27 | H28 | 1.091415 |
| C29 | H30 | 1.091397 |
| C29 | C63 | 1.397340 |
| C29 | C61 | 1.394332 |
| C31 | C58 | 1.397760 |
| C31 | H32 | 1.091347 |
| C31 | C42 | 1.397288 |
| C33 | C35 | 1.495329 |
| C34 | C61 | 1.404120 |
| C34 | C60 | 1.495993 |
| C34 | C70 | 1.405051 |
| C35 | C36 | 1.403869 |
| C35 | C72 | 1.404634 |
| C36 | H37 | 1.090788 |
| C38 | C65 | 1.494868 |
| C38 | C46 | 1.404793 |
| C39 | H40 | 1.091275 |
| C39 | C54 | 1.395659 |
| C39 | C53 | 1.403416 |
| C41 | C53 | 1.497848 |
| C42 | H43 | 1.091378 |
| C44 | H45 | 1.090439 |
| C44 | C57 | 1.405305 |
| C44 | C68 | 1.393122 |
| C46 | H47 | 1.090104 |
| C48 | H49 | 1.086153 |
| C48 | C65 | 1.410258 |
| C50 | C57 | 1.497399 |
| C50 | C66 | 1.407424 |
| C51 | H52 | 1.091625 |
| C51 | C78 | 1.398747 |
| C54 | H55 | 1.091352 |
| C54 | C78 | 1.397125 |
| C58 | H59 | 1.091609 |
| C60 | C66 | 1.412678 |
| C61 | H62 | 1.090696 |
| C63 | H64 | 1.091445 |
| C66 | H67 | 1.085907 |
| C68 | C82 | 1.397550 |
| C68 | H69 | 1.091549 |
| C70 | H71 | 1.090163 |
| C72 | C76 | 1.392885 |
| C72 | H73 | 1.090585 |
| C74 | H75 | 1.091345 |
| C74 | C80 | 1.397289 |
| C76 | H77 | 1.091402 |
| C78 | H79 | 1.091227 |
| C80 | H81 | 1.091404 |
| C82 | C84 | 1.397382 |
| C82 | H83 | 1.091387 |
| C84 | H85 | 1.091421 |
| O86 | C90 | 1.254109 |
| N87 | C90 | 1.348536 |
| N87 | C89 | 1.458529 |
| N87 | C91 | 1.453733 |
| H88 | C91 | 1.100994 |
| C89 | H96 | 1.101985 |
| C89 | H95 | 1.094606 |
| C89 | H94 | 1.098982 |
| C90 | C97 | 1.511782 |
| C91 | H93 | 1.101518 |
| C91 | H92 | 1.092693 |
| C97 | H99 | 1.099212 |
| C97 | H100 | 1.099804 |
| C97 | H98 | 1.094804 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2510.14687413 | Eh |
| Nuclear Repulsion | 8058.40425255 | Eh |
| Electronic Energy | -10568.55112668 | Eh |
| One Electron Energy | -19487.83092277 | Eh |
| Two Electron Energy | 8919.27979609 | Eh |
| Potential Energy | -4981.78195026 | Eh |
| Kinetic Energy | 2471.63507613 | Eh |
| Virial Ratio | 2.01558151 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.69376 | -29.77180 | 1.92196 |
| y | 0.89480 | -1.93977 | -1.04497 |
| z | -7.16576 | 6.65091 | -0.51485 |
| μ [Debye] | 5.71253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2510.14687413 | Eh |
| Dispersion correction | -0.15377608 | Eh |
| Final Single Point Energy | -2510.53268489 | Eh |
| Nuclear Repulsion | 8058.40425255 | Eh |
Report data
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