GENERAL INFO
| Title: | T13_Ligand_optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479442 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C36H24N8O12Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O79 | 2.367763 |
| Y1 | O78 | 2.336035 |
| Y1 | O80 | 2.347389 |
| Y1 | O73 | 2.366415 |
| Y1 | O70 | 2.370469 |
| Y1 | O71 | 2.325542 |
| Y1 | O81 | 2.381669 |
| Y1 | O72 | 2.349563 |
| C2 | H39 | 1.081836 |
| C2 | C4 | 1.380971 |
| C2 | C36 | 1.381092 |
| C3 | C37 | 1.380763 |
| C3 | C5 | 1.379896 |
| C3 | H38 | 1.082005 |
| C4 | C6 | 1.389145 |
| C4 | H41 | 1.076571 |
| C5 | H40 | 1.075372 |
| C5 | C7 | 1.393574 |
| C6 | C32 | 1.407097 |
| C6 | N66 | 1.409101 |
| C7 | C33 | 1.408447 |
| C7 | N67 | 1.403768 |
| C8 | C10 | 1.514756 |
| C8 | N66 | 1.352633 |
| C8 | O76 | 1.217204 |
| C9 | O77 | 1.216831 |
| C9 | C11 | 1.510606 |
| C9 | N67 | 1.354066 |
| C10 | C12 | 1.372342 |
| C10 | N68 | 1.354513 |
| C11 | C13 | 1.372567 |
| C11 | N69 | 1.353746 |
| C12 | C14 | 1.390542 |
| C12 | H43 | 1.077295 |
| C13 | H42 | 1.077318 |
| C13 | C15 | 1.392089 |
| C14 | C16 | 1.366991 |
| C14 | H45 | 1.082131 |
| C15 | H44 | 1.082229 |
| C15 | C17 | 1.366386 |
| C16 | H47 | 1.079704 |
| C16 | C18 | 1.408295 |
| C17 | C19 | 1.409972 |
| C17 | H46 | 1.079932 |
| C18 | O78 | 1.255540 |
| C18 | N68 | 1.386610 |
| C19 | O79 | 1.250339 |
| C19 | N69 | 1.382011 |
| C20 | C22 | 1.408887 |
| C20 | O72 | 1.252752 |
| C20 | N62 | 1.382313 |
| C21 | C23 | 1.410804 |
| C21 | N63 | 1.383622 |
| C21 | O73 | 1.252514 |
| C22 | C24 | 1.365887 |
| C22 | H49 | 1.079917 |
| C23 | H51 | 1.079819 |
| C23 | C25 | 1.366599 |
| C24 | H53 | 1.082125 |
| C24 | C26 | 1.391234 |
| C25 | H55 | 1.082035 |
| C25 | C27 | 1.392978 |
| C26 | H56 | 1.077265 |
| C26 | C28 | 1.372619 |
| C27 | H57 | 1.077277 |
| C27 | C29 | 1.371395 |
| C28 | C30 | 1.513186 |
| C28 | N62 | 1.357134 |
| C29 | C31 | 1.511306 |
| C29 | N63 | 1.351599 |
| C30 | N64 | 1.350269 |
| C30 | O74 | 1.218211 |
| C31 | N65 | 1.356569 |
| C31 | O75 | 1.215662 |
| C32 | N64 | 1.402094 |
| C32 | C34 | 1.393838 |
| C33 | N65 | 1.406480 |
| C33 | C35 | 1.392186 |
| C34 | C36 | 1.381059 |
| C34 | H58 | 1.075066 |
| C35 | H59 | 1.075700 |
| C35 | C37 | 1.379915 |
| C36 | H60 | 1.082214 |
| C37 | H61 | 1.081850 |
| H48 | N64 | 1.025079 |
| H50 | N65 | 1.021667 |
| H52 | N66 | 1.026841 |
| H54 | N67 | 1.025221 |
| N62 | O70 | 1.331237 |
| N63 | O71 | 1.324976 |
| N68 | O80 | 1.327949 |
| N69 | O81 | 1.328676 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2765.12254879 | Eh |
| Nuclear Repulsion | 8267.46983922 | Eh |
| Electronic Energy | -11032.59238801 | Eh |
| One Electron Energy | -20295.18137214 | Eh |
| Two Electron Energy | 9262.58898413 | Eh |
| Potential Energy | -5498.34744759 | Eh |
| Kinetic Energy | 2733.22489880 | Eh |
| Virial Ratio | 2.01167033 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.73637 | 10.74058 | 0.00422 |
| y | 17.94774 | -17.37531 | 0.57243 |
| z | -60.01855 | 59.56270 | -0.45585 |
| μ [Debye] | 1.86002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2765.12254879 | Eh |
| Dispersion correction | -0.11733001 | Eh |
| Final Single Point Energy | -2765.61840518 | Eh |
| Nuclear Repulsion | 8267.46983922 | Eh |
Report data
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