GENERAL INFO
| Title: | T17_Ligand_optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479458 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C21H9N3O12Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wb97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | N31 | 2.488758 |
| Y1 | O33 | 2.461943 |
| Y1 | O41 | 2.418990 |
| Y1 | N29 | 2.514708 |
| Y1 | O36 | 2.387887 |
| Y1 | O32 | 2.461941 |
| Y1 | O40 | 2.418966 |
| Y1 | N30 | 2.514726 |
| Y1 | O37 | 2.387900 |
| C2 | N29 | 1.326304 |
| C2 | C18 | 1.533401 |
| C2 | C4 | 1.389090 |
| C3 | C19 | 1.533398 |
| C3 | N30 | 1.326304 |
| C3 | C5 | 1.389091 |
| C4 | H6 | 1.083143 |
| C4 | C8 | 1.389170 |
| C5 | H7 | 1.083143 |
| C5 | C9 | 1.389170 |
| C8 | C11 | 1.388846 |
| C8 | H44 | 1.088470 |
| C9 | H10 | 1.088469 |
| C9 | C12 | 1.388847 |
| C11 | C14 | 1.390592 |
| C11 | H45 | 1.082905 |
| C12 | C15 | 1.390593 |
| C12 | H13 | 1.082905 |
| C14 | N29 | 1.326337 |
| C14 | C16 | 1.535874 |
| C15 | N30 | 1.326335 |
| C15 | C17 | 1.535873 |
| C16 | O32 | 1.258505 |
| C16 | O34 | 1.241570 |
| C17 | O33 | 1.258503 |
| C17 | O35 | 1.241572 |
| C18 | O38 | 1.239693 |
| C18 | O36 | 1.261319 |
| C19 | O39 | 1.239694 |
| C19 | O37 | 1.261318 |
| C20 | C22 | 1.389413 |
| C20 | C27 | 1.535811 |
| C20 | N31 | 1.327268 |
| C21 | C23 | 1.389413 |
| C21 | C28 | 1.535813 |
| C21 | N31 | 1.327266 |
| C22 | C26 | 1.388847 |
| C22 | H24 | 1.082926 |
| C23 | C26 | 1.388846 |
| C23 | H25 | 1.082928 |
| C26 | H46 | 1.088417 |
| C27 | O42 | 1.240420 |
| C27 | O40 | 1.259846 |
| C28 | O43 | 1.240421 |
| C28 | O41 | 1.259846 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1912.55582596 | Eh |
| Nuclear Repulsion | 4313.94030356 | Eh |
| Electronic Energy | -6226.49612952 | Eh |
| One Electron Energy | -11304.73774279 | Eh |
| Two Electron Energy | 5078.24161327 | Eh |
| Potential Energy | -3791.76027518 | Eh |
| Kinetic Energy | 1879.20444922 | Eh |
| Virial Ratio | 2.01774760 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00137 | -0.00123 | 0.00014 |
| y | -4.98524 | 4.78889 | -0.19635 |
| z | 0.00046 | -0.00039 | 0.00006 |
| μ [Debye] | 0.49907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1912.55582596 | Eh |
| Dispersion correction | -0.16006459 | Eh |
| Final Single Point Energy | -1912.71387317 | Eh |
| Nuclear Repulsion | 4313.94030356 | Eh |
Report data
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