GENERAL INFO
| Title: | T12_Ligand_optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479439 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C40H32N8O12Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wb97X-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O93 | 2.394175 |
| Y1 | O83 | 2.381806 |
| Y1 | O82 | 2.388689 |
| Y1 | O92 | 2.311689 |
| Y1 | O87 | 2.337088 |
| Y1 | O86 | 2.355760 |
| Y1 | O88 | 2.352430 |
| Y1 | O89 | 2.338754 |
| C2 | O82 | 1.256295 |
| C2 | C3 | 1.417907 |
| C2 | N74 | 1.385561 |
| C3 | H46 | 1.082549 |
| C3 | C4 | 1.370891 |
| C4 | C5 | 1.398957 |
| C4 | H47 | 1.085097 |
| C5 | C6 | 1.374275 |
| C5 | H48 | 1.080135 |
| C6 | N74 | 1.358103 |
| C6 | C7 | 1.517850 |
| C7 | O84 | 1.225939 |
| C7 | N75 | 1.342821 |
| C8 | H67 | 1.095064 |
| C8 | H66 | 1.091157 |
| C8 | C9 | 1.511538 |
| C8 | N75 | 1.450528 |
| C9 | C10 | 1.392876 |
| C9 | C14 | 1.397568 |
| C10 | H49 | 1.084885 |
| C10 | C11 | 1.387195 |
| C11 | H50 | 1.084378 |
| C11 | C12 | 1.389066 |
| C12 | H51 | 1.084931 |
| C12 | C13 | 1.386745 |
| C13 | H52 | 1.086179 |
| C13 | C14 | 1.393036 |
| C14 | C15 | 1.515338 |
| C15 | N76 | 1.453991 |
| C15 | H69 | 1.090238 |
| C15 | H68 | 1.089910 |
| C16 | N76 | 1.344482 |
| C16 | O85 | 1.224132 |
| C16 | C17 | 1.519195 |
| C17 | C18 | 1.373685 |
| C17 | N77 | 1.360505 |
| C18 | H53 | 1.080213 |
| C18 | C19 | 1.399816 |
| C19 | C20 | 1.369268 |
| C19 | H54 | 1.085190 |
| C20 | C21 | 1.418349 |
| C20 | H55 | 1.082473 |
| C21 | O87 | 1.251957 |
| C21 | N77 | 1.384554 |
| C22 | O88 | 1.252179 |
| C22 | N78 | 1.384229 |
| C22 | C23 | 1.417633 |
| C23 | C24 | 1.369663 |
| C23 | H56 | 1.082544 |
| C24 | C25 | 1.399883 |
| C24 | H57 | 1.084922 |
| C25 | C26 | 1.373673 |
| C25 | H58 | 1.080062 |
| C26 | N78 | 1.356875 |
| C26 | C27 | 1.515541 |
| C27 | O90 | 1.225622 |
| C27 | N79 | 1.343279 |
| C28 | H70 | 1.095025 |
| C28 | N79 | 1.451070 |
| C28 | H71 | 1.092234 |
| C28 | C29 | 1.510776 |
| C29 | C30 | 1.393027 |
| C29 | C34 | 1.398547 |
| C30 | C31 | 1.386410 |
| C30 | H59 | 1.084621 |
| C31 | C32 | 1.388957 |
| C31 | H60 | 1.084340 |
| C32 | C33 | 1.386774 |
| C32 | H61 | 1.084804 |
| C33 | H62 | 1.086056 |
| C33 | C34 | 1.393547 |
| C34 | C35 | 1.517747 |
| C35 | N80 | 1.451761 |
| C35 | H72 | 1.090524 |
| C35 | H73 | 1.090060 |
| C36 | C37 | 1.524344 |
| C36 | O91 | 1.225185 |
| C36 | N80 | 1.342880 |
| C37 | N81 | 1.360338 |
| C37 | C38 | 1.373645 |
| C38 | H63 | 1.080083 |
| C38 | C39 | 1.400506 |
| C39 | C40 | 1.369833 |
| C39 | H64 | 1.085195 |
| C40 | C41 | 1.419836 |
| C40 | H65 | 1.082420 |
| C41 | N81 | 1.388031 |
| C41 | O93 | 1.252067 |
| H42 | N75 | 1.020532 |
| H43 | N76 | 1.020762 |
| H44 | N79 | 1.019593 |
| H45 | N80 | 1.021297 |
| N74 | O83 | 1.326112 |
| N77 | O86 | 1.332354 |
| N78 | O89 | 1.327288 |
| N81 | O92 | 1.328721 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2924.30856414 | Eh |
| Nuclear Repulsion | 9973.35510892 | Eh |
| Electronic Energy | -12897.66367306 | Eh |
| One Electron Energy | -23916.63772025 | Eh |
| Two Electron Energy | 11018.97404719 | Eh |
| Potential Energy | -5819.06552599 | Eh |
| Kinetic Energy | 2894.75696185 | Eh |
| Virial Ratio | 2.01020866 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.95025 | 17.08392 | 0.13368 |
| y | -66.10213 | 66.42698 | 0.32485 |
| z | -113.10547 | 113.34166 | 0.23620 |
| μ [Debye] | 1.07595 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2924.30856414 | Eh |
| Dispersion correction | -0.29733934 | Eh |
| Final Single Point Energy | -2925.09866113 | Eh |
| Nuclear Repulsion | 9973.35510892 | Eh |
Report data
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