GENERAL INFO
| Title: | T11_ligand_optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479431 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C66H45N3O9P3Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wb97X-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | N123 | 2.620484 |
| Y1 | O40 | 2.292671 |
| Y1 | O126 | 2.380552 |
| Y1 | O124 | 2.309865 |
| Y1 | O84 | 2.380022 |
| Y1 | N81 | 2.624739 |
| Y1 | O82 | 2.288296 |
| Y1 | O42 | 2.403665 |
| Y1 | N39 | 2.602340 |
| C2 | O41 | 1.223748 |
| C2 | O40 | 1.272136 |
| C2 | C3 | 1.525943 |
| C3 | C4 | 1.364299 |
| C3 | N39 | 1.354689 |
| C4 | C5 | 1.411668 |
| C4 | H24 | 1.083669 |
| C5 | C6 | 1.420427 |
| C5 | C10 | 1.417097 |
| C6 | C7 | 1.363698 |
| C6 | H25 | 1.084700 |
| C7 | C8 | 1.416813 |
| C7 | H26 | 1.084408 |
| C8 | H27 | 1.084163 |
| C8 | C9 | 1.364721 |
| C9 | H28 | 1.080719 |
| C9 | C10 | 1.419159 |
| C10 | C11 | 1.422379 |
| C11 | N39 | 1.307897 |
| C11 | P43 | 1.826540 |
| C12 | C17 | 1.395349 |
| C12 | P43 | 1.787014 |
| C12 | C13 | 1.395430 |
| C13 | H29 | 1.084413 |
| C13 | C14 | 1.387023 |
| C14 | H30 | 1.083175 |
| C14 | C15 | 1.389109 |
| C15 | C16 | 1.391904 |
| C15 | H31 | 1.084757 |
| C16 | C17 | 1.386960 |
| C16 | H32 | 1.084310 |
| C17 | H33 | 1.084502 |
| C18 | C19 | 1.397790 |
| C18 | P43 | 1.803683 |
| C18 | C23 | 1.393374 |
| C19 | H34 | 1.083305 |
| C19 | C20 | 1.387787 |
| C20 | C21 | 1.389879 |
| C20 | H35 | 1.085183 |
| C21 | C22 | 1.390707 |
| C21 | H36 | 1.084744 |
| C22 | H37 | 1.084255 |
| C22 | C23 | 1.388270 |
| C23 | H38 | 1.082924 |
| O42 | P43 | 1.493799 |
| C44 | O83 | 1.225895 |
| C44 | C45 | 1.525616 |
| C44 | O82 | 1.274634 |
| C45 | N81 | 1.352095 |
| C45 | C46 | 1.366346 |
| C46 | H66 | 1.083372 |
| C46 | C47 | 1.412794 |
| C47 | C52 | 1.416201 |
| C47 | C48 | 1.421158 |
| C48 | H67 | 1.084485 |
| C48 | C49 | 1.363922 |
| C49 | H68 | 1.084338 |
| C49 | C50 | 1.417415 |
| C50 | H69 | 1.084216 |
| C50 | C51 | 1.364327 |
| C51 | H70 | 1.081935 |
| C51 | C52 | 1.419428 |
| C52 | C53 | 1.418896 |
| C53 | N81 | 1.307484 |
| C53 | P85 | 1.815827 |
| C54 | C55 | 1.398204 |
| C54 | P85 | 1.798958 |
| C54 | C59 | 1.391804 |
| C55 | C56 | 1.386896 |
| C55 | H71 | 1.086292 |
| C56 | C57 | 1.391354 |
| C56 | H72 | 1.084389 |
| C57 | H73 | 1.084717 |
| C57 | C58 | 1.389794 |
| C58 | C59 | 1.389262 |
| C58 | H74 | 1.084313 |
| C59 | H75 | 1.084546 |
| C60 | P85 | 1.792458 |
| C60 | C65 | 1.399652 |
| C60 | C61 | 1.391672 |
| C61 | C62 | 1.389951 |
| C61 | H76 | 1.082772 |
| C62 | H77 | 1.083169 |
| C62 | C63 | 1.386654 |
| C63 | H78 | 1.085001 |
| C63 | C64 | 1.393391 |
| C64 | C65 | 1.384048 |
| C64 | H79 | 1.084264 |
| C65 | H80 | 1.085429 |
| O84 | P85 | 1.494893 |
| C86 | O125 | 1.225707 |
| C86 | O124 | 1.273467 |
| C86 | C87 | 1.528646 |
| C87 | C88 | 1.365216 |
| C87 | N123 | 1.352782 |
| C88 | H108 | 1.082754 |
| C88 | C89 | 1.410652 |
| C89 | C94 | 1.417042 |
| C89 | C90 | 1.421248 |
| C90 | H109 | 1.084759 |
| C90 | C91 | 1.363028 |
| C91 | H110 | 1.084613 |
| C91 | C92 | 1.417012 |
| C92 | H111 | 1.084373 |
| C92 | C93 | 1.364822 |
| C93 | C94 | 1.421987 |
| C93 | H112 | 1.081386 |
| C94 | C95 | 1.424062 |
| C95 | N123 | 1.308505 |
| C95 | P127 | 1.826478 |
| C96 | P127 | 1.792651 |
| C96 | C101 | 1.394919 |
| C96 | C97 | 1.393457 |
| C97 | C98 | 1.387083 |
| C97 | H113 | 1.083423 |
| C98 | H114 | 1.083566 |
| C98 | C99 | 1.387860 |
| C99 | C100 | 1.390443 |
| C99 | H115 | 1.084375 |
| C100 | H116 | 1.084264 |
| C100 | C101 | 1.386495 |
| C101 | H117 | 1.082754 |
| C102 | C103 | 1.397246 |
| C102 | P127 | 1.800298 |
| C102 | C107 | 1.390613 |
| C103 | C104 | 1.386091 |
| C103 | H118 | 1.085540 |
| C104 | C105 | 1.392504 |
| C104 | H119 | 1.084823 |
| C105 | C106 | 1.389245 |
| C105 | H120 | 1.084710 |
| C106 | C107 | 1.390785 |
| C106 | H121 | 1.084303 |
| C107 | H122 | 1.084850 |
| O126 | P127 | 1.494722 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4448.64898172 | Eh |
| Nuclear Repulsion | 16610.85947104 | Eh |
| Electronic Energy | -21059.50845275 | Eh |
| One Electron Energy | -39216.64946024 | Eh |
| Two Electron Energy | 18157.14100749 | Eh |
| Potential Energy | -8852.68424240 | Eh |
| Kinetic Energy | 4404.03526068 | Eh |
| Virial Ratio | 2.01013019 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.97037 | 8.68321 | -0.28716 |
| y | -21.70292 | 20.39170 | -1.31121 |
| z | 116.07533 | -108.97129 | 7.10404 |
| μ [Debye] | 18.37654 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4448.64898172 | Eh |
| Dispersion correction | -0.49715431 | Eh |
| Final Single Point Energy | -4449.15260687 | Eh |
| Nuclear Repulsion | 16610.85947104 | Eh |
Report data
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