GENERAL INFO
| Title: | T12_Ligand_optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479438 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C40H32N8O12Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O92 | 2.318798 |
| Y1 | O83 | 2.390230 |
| Y1 | O93 | 2.378948 |
| Y1 | O82 | 2.375072 |
| Y1 | O87 | 2.330634 |
| Y1 | O86 | 2.355774 |
| Y1 | O88 | 2.354464 |
| Y1 | O89 | 2.339519 |
| C2 | O82 | 1.251902 |
| C2 | N74 | 1.383149 |
| C2 | C3 | 1.410042 |
| C3 | C4 | 1.368018 |
| C3 | H46 | 1.079954 |
| C4 | H47 | 1.082269 |
| C4 | C5 | 1.392222 |
| C5 | C6 | 1.371771 |
| C5 | H48 | 1.077653 |
| C6 | N74 | 1.353812 |
| C6 | C7 | 1.509499 |
| C7 | O84 | 1.222855 |
| C7 | N75 | 1.338436 |
| C8 | H67 | 1.093110 |
| C8 | H66 | 1.089162 |
| C8 | C9 | 1.506524 |
| C8 | N75 | 1.445879 |
| C9 | C10 | 1.389187 |
| C9 | C14 | 1.394814 |
| C10 | H49 | 1.082163 |
| C10 | C11 | 1.382269 |
| C11 | H50 | 1.081467 |
| C11 | C12 | 1.384040 |
| C12 | H51 | 1.082087 |
| C12 | C13 | 1.381580 |
| C13 | H52 | 1.083430 |
| C13 | C14 | 1.389053 |
| C14 | C15 | 1.510397 |
| C15 | H69 | 1.088157 |
| C15 | N76 | 1.448409 |
| C15 | H68 | 1.087879 |
| C16 | C17 | 1.512306 |
| C16 | N76 | 1.338875 |
| C16 | O85 | 1.221477 |
| C17 | N77 | 1.356768 |
| C17 | C18 | 1.371171 |
| C18 | C19 | 1.392987 |
| C18 | H53 | 1.077689 |
| C19 | C20 | 1.366348 |
| C19 | H54 | 1.082390 |
| C20 | C21 | 1.410763 |
| C20 | H55 | 1.079902 |
| C21 | O87 | 1.248814 |
| C21 | N77 | 1.383098 |
| C22 | O88 | 1.249175 |
| C22 | N78 | 1.382855 |
| C22 | C23 | 1.410401 |
| C23 | C24 | 1.367116 |
| C23 | H56 | 1.079935 |
| C24 | C25 | 1.393015 |
| C24 | H57 | 1.082167 |
| C25 | C26 | 1.371144 |
| C25 | H58 | 1.077609 |
| C26 | N78 | 1.352685 |
| C26 | C27 | 1.508194 |
| C27 | O90 | 1.222554 |
| C27 | N79 | 1.338920 |
| C28 | N79 | 1.445976 |
| C28 | H70 | 1.093056 |
| C28 | H71 | 1.089872 |
| C28 | C29 | 1.505823 |
| C29 | C30 | 1.389169 |
| C29 | C34 | 1.395683 |
| C30 | C31 | 1.381684 |
| C30 | H59 | 1.082074 |
| C31 | C32 | 1.383942 |
| C31 | H60 | 1.081482 |
| C32 | C33 | 1.381719 |
| C32 | H61 | 1.081996 |
| C33 | H62 | 1.083360 |
| C33 | C34 | 1.389307 |
| C34 | C35 | 1.512265 |
| C35 | N80 | 1.447040 |
| C35 | H72 | 1.088633 |
| C35 | H73 | 1.087935 |
| C36 | C37 | 1.516699 |
| C36 | O91 | 1.222146 |
| C36 | N80 | 1.338150 |
| C37 | C38 | 1.371022 |
| C37 | N81 | 1.356770 |
| C38 | H63 | 1.077696 |
| C38 | C39 | 1.393636 |
| C39 | C40 | 1.367075 |
| C39 | H64 | 1.082401 |
| C40 | H65 | 1.079828 |
| C40 | C41 | 1.412334 |
| C41 | N81 | 1.386254 |
| C41 | O93 | 1.249140 |
| H42 | N75 | 1.021513 |
| H43 | N76 | 1.021949 |
| H44 | N79 | 1.020541 |
| H45 | N80 | 1.021687 |
| N74 | O83 | 1.322574 |
| N77 | O86 | 1.329291 |
| N78 | O89 | 1.323960 |
| N81 | O92 | 1.325932 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2922.23743148 | Eh |
| Nuclear Repulsion | 9973.35510892 | Eh |
| Electronic Energy | -12895.59254040 | Eh |
| One Electron Energy | -23917.77020998 | Eh |
| Two Electron Energy | 11022.17766957 | Eh |
| Potential Energy | -5814.39647035 | Eh |
| Kinetic Energy | 2892.15903887 | Eh |
| Virial Ratio | 2.01039998 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.59360 | 19.75340 | 0.15980 |
| y | -68.92347 | 69.25463 | 0.33116 |
| z | -109.76911 | 110.09571 | 0.32660 |
| μ [Debye] | 1.25006 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2922.23743148 | Eh |
| Dispersion correction | -0.14734915 | Eh |
| Final Single Point Energy | -2922.85561346 | Eh |
| Nuclear Repulsion | 9973.35510892 | Eh |
Report data
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