GENERAL INFO
| Title: | T19_Ligand_Optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479467 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C42H32F9N2O7Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | N2 | 2.576176 |
| Y1 | O80 | 2.314987 |
| Y1 | O38 | 2.311092 |
| Y1 | O39 | 2.268484 |
| Y1 | O81 | 2.382000 |
| Y1 | O59 | 2.337952 |
| Y1 | O85 | 2.462233 |
| Y1 | O60 | 2.343180 |
| N2 | C11 | 1.330640 |
| N2 | C4 | 1.332161 |
| N3 | C20 | 1.326625 |
| N3 | C13 | 1.326363 |
| C4 | H5 | 1.079300 |
| C4 | C6 | 1.381069 |
| C6 | H7 | 1.080900 |
| C6 | C8 | 1.388561 |
| C8 | C17 | 1.477543 |
| C8 | C9 | 1.389141 |
| C9 | C11 | 1.377720 |
| C9 | H10 | 1.081382 |
| C11 | H12 | 1.082505 |
| C13 | C15 | 1.383551 |
| C13 | H14 | 1.084575 |
| C15 | H16 | 1.081703 |
| C15 | C17 | 1.388145 |
| C17 | C18 | 1.389335 |
| C18 | H19 | 1.081360 |
| C18 | C20 | 1.382668 |
| C20 | H21 | 1.084831 |
| C22 | C23 | 1.533926 |
| C22 | F42 | 1.337950 |
| C22 | F41 | 1.336629 |
| C22 | F40 | 1.340635 |
| C23 | C24 | 1.380925 |
| C23 | O38 | 1.252599 |
| C24 | H25 | 1.075662 |
| C24 | C26 | 1.410781 |
| C26 | C27 | 1.485264 |
| C26 | O39 | 1.252405 |
| C27 | C36 | 1.391553 |
| C27 | C28 | 1.389708 |
| C28 | C30 | 1.383084 |
| C28 | H29 | 1.081189 |
| C30 | C32 | 1.385627 |
| C30 | H31 | 1.082245 |
| C32 | H33 | 1.082503 |
| C32 | C34 | 1.385717 |
| C34 | C36 | 1.380737 |
| C34 | H35 | 1.082468 |
| C36 | H37 | 1.081313 |
| C43 | F62 | 1.332846 |
| C43 | C44 | 1.534068 |
| C43 | F61 | 1.345855 |
| C43 | F63 | 1.337361 |
| C44 | O59 | 1.254455 |
| C44 | C45 | 1.376413 |
| C45 | C47 | 1.416106 |
| C45 | H46 | 1.076159 |
| C47 | C48 | 1.488140 |
| C47 | O60 | 1.245710 |
| C48 | C57 | 1.391163 |
| C48 | C49 | 1.387701 |
| C49 | H50 | 1.081505 |
| C49 | C51 | 1.384447 |
| C51 | H52 | 1.081892 |
| C51 | C53 | 1.384202 |
| C53 | C55 | 1.386654 |
| C53 | H54 | 1.082559 |
| C55 | C57 | 1.380264 |
| C55 | H56 | 1.082570 |
| C57 | H58 | 1.081103 |
| C64 | F83 | 1.338943 |
| C64 | C65 | 1.534754 |
| C64 | F84 | 1.340672 |
| C64 | F82 | 1.332183 |
| C65 | O80 | 1.250472 |
| C65 | C66 | 1.378202 |
| C66 | H67 | 1.075204 |
| C66 | C68 | 1.408003 |
| C68 | C69 | 1.489223 |
| C68 | O81 | 1.256430 |
| C69 | C70 | 1.390543 |
| C69 | C78 | 1.389891 |
| C70 | H71 | 1.081134 |
| C70 | C72 | 1.382697 |
| C72 | C74 | 1.384281 |
| C72 | H73 | 1.082403 |
| C74 | C76 | 1.386112 |
| C74 | H75 | 1.082387 |
| C76 | H77 | 1.082301 |
| C76 | C78 | 1.381998 |
| C78 | H79 | 1.081094 |
| O85 | C87 | 1.431615 |
| O85 | H86 | 0.965361 |
| C87 | H89 | 1.091985 |
| C87 | C90 | 1.510209 |
| C87 | H88 | 1.087943 |
| C90 | H91 | 1.089590 |
| C90 | H93 | 1.091091 |
| C90 | H92 | 1.091376 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3192.55644591 | Eh |
| Nuclear Repulsion | 9773.06245952 | Eh |
| Electronic Energy | -12965.61890542 | Eh |
| One Electron Energy | -23871.31001918 | Eh |
| Two Electron Energy | 10905.69111376 | Eh |
| Potential Energy | -6353.85208887 | Eh |
| Kinetic Energy | 3161.29564297 | Eh |
| Virial Ratio | 2.00988860 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3192.55644591 | Eh |
| Dispersion correction | -0.12466931 | Eh |
| Final Single Point Energy | -3193.12859639 | Eh |
| Nuclear Repulsion | 9773.06245952 | Eh |
Report data
This HTML file
