GENERAL INFO
| Title: | T2_ligand_optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479396 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C48H28N4O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N6 | 1.333933 |
| C1 | C2 | 1.394863 |
| C1 | C39 | 1.542307 |
| C2 | H7 | 1.090183 |
| C2 | C3 | 1.405197 |
| C3 | C9 | 1.478734 |
| C3 | C4 | 1.409372 |
| C4 | C5 | 1.393959 |
| C4 | H8 | 1.090621 |
| C5 | C20 | 1.487293 |
| C5 | N6 | 1.346719 |
| N6 | Y45 | 2.496220 |
| C9 | C10 | 1.405643 |
| C9 | C14 | 1.405485 |
| C10 | C11 | 1.393840 |
| C10 | H15 | 1.091136 |
| C11 | H16 | 1.091437 |
| C11 | C12 | 1.397031 |
| C12 | H17 | 1.091365 |
| C12 | C13 | 1.396842 |
| C13 | C14 | 1.394125 |
| C13 | H19 | 1.091612 |
| C14 | H18 | 1.091402 |
| C20 | N25 | 1.343959 |
| C20 | C21 | 1.394064 |
| C21 | H26 | 1.091103 |
| C21 | C22 | 1.406767 |
| C22 | C23 | 1.403914 |
| C22 | C28 | 1.477570 |
| C23 | C24 | 1.393888 |
| C23 | H27 | 1.089646 |
| C24 | N25 | 1.330566 |
| C24 | C42 | 1.536779 |
| N25 | Y45 | 2.581392 |
| C28 | C33 | 1.405296 |
| C28 | C29 | 1.403843 |
| C29 | H35 | 1.091991 |
| C29 | C30 | 1.394773 |
| C30 | H34 | 1.091730 |
| C30 | C31 | 1.397031 |
| C31 | H38 | 1.091561 |
| C31 | C32 | 1.397372 |
| C32 | H37 | 1.091478 |
| C32 | C33 | 1.394303 |
| C33 | H36 | 1.091905 |
| C39 | O40 | 1.234417 |
| C39 | O41 | 1.290961 |
| O41 | Y45 | 2.331222 |
| C42 | O43 | 1.239115 |
| C42 | O44 | 1.291270 |
| O44 | Y45 | 2.354806 |
| Y45 | N46 | 2.585962 |
| Y45 | O89 | 2.327813 |
| Y45 | N47 | 2.496885 |
| Y45 | O87 | 2.344973 |
| N46 | C48 | 1.331044 |
| N46 | C49 | 1.344354 |
| N47 | C53 | 1.346590 |
| N47 | C57 | 1.333948 |
| C48 | C50 | 1.393621 |
| C48 | C84 | 1.537223 |
| C49 | C53 | 1.487384 |
| C49 | C52 | 1.394189 |
| C50 | H58 | 1.089656 |
| C50 | C51 | 1.403751 |
| C51 | C52 | 1.406414 |
| C51 | C62 | 1.477625 |
| C52 | H59 | 1.091153 |
| C53 | C54 | 1.393917 |
| C54 | H60 | 1.090696 |
| C54 | C55 | 1.409409 |
| C55 | C73 | 1.478848 |
| C55 | C56 | 1.405327 |
| C56 | C57 | 1.394705 |
| C56 | H61 | 1.090146 |
| C57 | C85 | 1.541871 |
| C62 | C63 | 1.405387 |
| C62 | C67 | 1.403464 |
| C63 | H68 | 1.092343 |
| C63 | C64 | 1.394386 |
| C64 | H70 | 1.091527 |
| C64 | C65 | 1.397558 |
| C65 | C66 | 1.397083 |
| C65 | H69 | 1.091629 |
| C66 | C67 | 1.394988 |
| C66 | H71 | 1.091755 |
| C67 | H72 | 1.092105 |
| C73 | C74 | 1.405465 |
| C73 | C78 | 1.405752 |
| C74 | H79 | 1.091369 |
| C74 | C75 | 1.394173 |
| C75 | C76 | 1.396830 |
| C75 | H81 | 1.091616 |
| C76 | H80 | 1.091371 |
| C76 | C77 | 1.397024 |
| C77 | C78 | 1.393772 |
| C77 | H83 | 1.091447 |
| C78 | H82 | 1.091118 |
| C84 | O87 | 1.292529 |
| C84 | O86 | 1.238088 |
| C85 | O89 | 1.291406 |
| C85 | O88 | 1.234280 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2703.24295500 | Eh |
| Nuclear Repulsion | 8262.60961600 | Eh |
| Electronic Energy | -10965.85257100 | Eh |
| One Electron Energy | -20192.64650049 | Eh |
| Two Electron Energy | 9226.79392949 | Eh |
| Potential Energy | -5370.85533793 | Eh |
| Kinetic Energy | 2667.61238293 | Eh |
| Virial Ratio | 2.01335673 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.10497 | -50.15662 | 1.94835 |
| y | -15.18911 | 14.68501 | -0.50411 |
| z | -0.71128 | 0.71176 | 0.00048 |
| μ [Debye] | 5.11540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2703.242955 | Eh |
| Dispersion correction | -0.15147653 | Eh |
| Final Single Point Energy | -2703.56719254 | Eh |
| Nuclear Repulsion | 8262.609616 | Eh |
Report data
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