GENERAL INFO
| Title: | T8_ligand_optimization_Singlet_State_CAMB3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479421 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C48H39N3O21Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O98 | 1.330337 |
| C1 | C2 | 1.389873 |
| C1 | C6 | 1.405489 |
| C2 | C3 | 1.384498 |
| C2 | H7 | 1.078462 |
| C3 | O100 | 1.374286 |
| C3 | C4 | 1.384285 |
| C4 | C5 | 1.401192 |
| C4 | H8 | 1.075620 |
| C5 | O99 | 1.361634 |
| C5 | C6 | 1.378963 |
| C6 | C9 | 1.486025 |
| C9 | C10 | 1.386625 |
| C9 | C11 | 1.386206 |
| C10 | C12 | 1.380625 |
| C10 | H15 | 1.080644 |
| C11 | H16 | 1.080211 |
| C11 | C13 | 1.384240 |
| C12 | N14 | 1.322432 |
| C12 | C17 | 1.524123 |
| C13 | N14 | 1.321616 |
| C13 | C18 | 1.527576 |
| N14 | Y23 | 2.505415 |
| C17 | O19 | 1.234540 |
| C17 | O20 | 1.259133 |
| C18 | O22 | 1.260497 |
| C18 | O21 | 1.234095 |
| O20 | Y23 | 2.399548 |
| O22 | Y23 | 2.379470 |
| Y23 | O65 | 2.478194 |
| Y23 | N46 | 2.581350 |
| Y23 | O43 | 2.391502 |
| Y23 | N24 | 2.520804 |
| Y23 | O67 | 2.457918 |
| Y23 | O45 | 2.452022 |
| N24 | C25 | 1.320638 |
| N24 | C26 | 1.322537 |
| C25 | C27 | 1.384050 |
| C25 | C40 | 1.527527 |
| C26 | C41 | 1.525211 |
| C26 | C29 | 1.381417 |
| C27 | H38 | 1.080356 |
| C27 | C28 | 1.385913 |
| C28 | C30 | 1.486093 |
| C28 | C29 | 1.386802 |
| C29 | H39 | 1.080253 |
| C30 | C32 | 1.379523 |
| C30 | C31 | 1.405495 |
| C31 | O83 | 1.332293 |
| C31 | C33 | 1.390048 |
| C32 | O84 | 1.360222 |
| C32 | C35 | 1.400675 |
| C33 | H36 | 1.078504 |
| C33 | C34 | 1.384188 |
| C34 | O85 | 1.374101 |
| C34 | C35 | 1.383577 |
| C35 | H37 | 1.075695 |
| C40 | O42 | 1.234614 |
| C40 | O43 | 1.258718 |
| C41 | O44 | 1.242115 |
| C41 | O45 | 1.253491 |
| N46 | C47 | 1.323401 |
| N46 | C51 | 1.322968 |
| C47 | C62 | 1.525896 |
| C47 | C48 | 1.382468 |
| C48 | H52 | 1.080108 |
| C48 | C49 | 1.385042 |
| C49 | C50 | 1.385846 |
| C49 | C54 | 1.486102 |
| C50 | H53 | 1.080391 |
| C50 | C51 | 1.383962 |
| C51 | C63 | 1.522316 |
| C54 | C56 | 1.378858 |
| C54 | C55 | 1.405517 |
| C55 | C57 | 1.389965 |
| C55 | O74 | 1.330564 |
| C56 | C59 | 1.401265 |
| C56 | O73 | 1.360771 |
| C57 | C58 | 1.384468 |
| C57 | H60 | 1.078413 |
| C58 | C59 | 1.383712 |
| C58 | O68 | 1.373984 |
| C59 | H61 | 1.075509 |
| C62 | O64 | 1.242390 |
| C62 | O65 | 1.251566 |
| C63 | O67 | 1.251777 |
| C63 | O66 | 1.242016 |
| O68 | C69 | 1.398691 |
| C69 | H71 | 1.094843 |
| C69 | H70 | 1.088826 |
| C69 | H72 | 1.095189 |
| O73 | C79 | 1.397481 |
| O74 | C75 | 1.411588 |
| C75 | H78 | 1.092090 |
| C75 | H76 | 1.094680 |
| C75 | H77 | 1.095119 |
| C79 | H82 | 1.095208 |
| C79 | H80 | 1.087643 |
| C79 | H81 | 1.095864 |
| O83 | C86 | 1.411612 |
| O84 | C90 | 1.398070 |
| O85 | C94 | 1.398511 |
| C86 | H87 | 1.092011 |
| C86 | H88 | 1.094464 |
| C86 | H89 | 1.095328 |
| C90 | H92 | 1.096029 |
| C90 | H91 | 1.087588 |
| C90 | H93 | 1.094687 |
| C94 | H97 | 1.094942 |
| C94 | H96 | 1.088870 |
| C94 | H95 | 1.095192 |
| O98 | C101 | 1.412241 |
| O99 | C109 | 1.396852 |
| O100 | C105 | 1.398444 |
| C101 | H103 | 1.095236 |
| C101 | H102 | 1.094744 |
| C101 | H104 | 1.092807 |
| C105 | H106 | 1.088939 |
| C105 | H108 | 1.095345 |
| C105 | H107 | 1.094917 |
| C109 | H112 | 1.095245 |
| C109 | H110 | 1.087810 |
| C109 | H111 | 1.096033 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3634.67165094 | Eh |
| Nuclear Repulsion | 12035.03881470 | Eh |
| Electronic Energy | -15669.71046564 | Eh |
| One Electron Energy | -29109.48674020 | Eh |
| Two Electron Energy | 13439.77627456 | Eh |
| Potential Energy | -7230.52769642 | Eh |
| Kinetic Energy | 3595.85604549 | Eh |
| Virial Ratio | 2.01079454 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3634.67165094 | Eh |
| Dispersion correction | -0.15122465 | Eh |
| Final Single Point Energy | -3635.20462504 | Eh |
| Nuclear Repulsion | 12035.0388147 | Eh |
Report data
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