GENERAL INFO
| Title: | T23_Ligand_Optimization_Singlet_State |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479481 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C25H21N5O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( WB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.081739 |
| C1 | C7 | 1.392507 |
| C1 | C3 | 1.383774 |
| C3 | C5 | 1.382662 |
| C3 | H4 | 1.084580 |
| C5 | C8 | 1.389517 |
| C5 | H6 | 1.083103 |
| C7 | C9 | 1.484991 |
| C7 | N10 | 1.331674 |
| C8 | C53 | 1.496755 |
| C8 | N10 | 1.333189 |
| C9 | N12 | 1.331898 |
| C9 | C11 | 1.392618 |
| C11 | H14 | 1.081991 |
| C11 | C13 | 1.382113 |
| N12 | C15 | 1.331180 |
| C13 | C16 | 1.382365 |
| C13 | H50 | 1.084397 |
| C15 | C16 | 1.394316 |
| C15 | C17 | 1.488429 |
| C16 | H18 | 1.080230 |
| C17 | N20 | 1.335696 |
| C17 | C19 | 1.390198 |
| C19 | C21 | 1.386050 |
| C19 | H22 | 1.080825 |
| N20 | C23 | 1.329196 |
| C21 | C24 | 1.380411 |
| C21 | H51 | 1.084509 |
| C23 | C24 | 1.392106 |
| C23 | C58 | 1.499604 |
| C24 | H52 | 1.083247 |
| Y25 | O49 | 2.327137 |
| Y25 | O36 | 2.280786 |
| Y25 | N37 | 2.591399 |
| Y25 | O32 | 2.272725 |
| Y25 | O46 | 2.319637 |
| Y25 | N26 | 2.622241 |
| N26 | C28 | 1.466642 |
| N26 | C27 | 1.463632 |
| N26 | C53 | 1.457896 |
| C27 | H30 | 1.088892 |
| C27 | H31 | 1.097884 |
| C27 | C29 | 1.539585 |
| C28 | H57 | 1.097172 |
| C28 | H54 | 1.091000 |
| C28 | C34 | 1.545776 |
| C29 | O33 | 1.223256 |
| C29 | O32 | 1.287917 |
| C34 | O36 | 1.280495 |
| C34 | O35 | 1.227670 |
| N37 | C39 | 1.467992 |
| N37 | C38 | 1.465294 |
| N37 | C58 | 1.459066 |
| C38 | H41 | 1.089075 |
| C38 | C40 | 1.538395 |
| C38 | H42 | 1.097763 |
| C39 | H45 | 1.096425 |
| C39 | H44 | 1.091741 |
| C39 | C43 | 1.545875 |
| C40 | O46 | 1.284374 |
| C40 | O47 | 1.224570 |
| C43 | O49 | 1.277934 |
| C43 | O48 | 1.228819 |
| C53 | H56 | 1.093252 |
| C53 | H55 | 1.100362 |
| C58 | H59 | 1.100072 |
| C58 | H60 | 1.092786 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1880.59141081 | Eh |
| Nuclear Repulsion | 5022.37369386 | Eh |
| Electronic Energy | -6902.96510467 | Eh |
| One Electron Energy | -12611.12170324 | Eh |
| Two Electron Energy | 5708.15659858 | Eh |
| Potential Energy | -3726.79146852 | Eh |
| Kinetic Energy | 1846.20005771 | Eh |
| Virial Ratio | 2.01862818 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.91437 | 19.97372 | -3.94065 |
| y | -0.66512 | 0.13333 | -0.53178 |
| z | -18.69681 | 14.98952 | -3.70729 |
| μ [Debye] | 13.81848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1880.59141081 | Eh |
| Dispersion correction | -0.21010967 | Eh |
| Final Single Point Energy | -1881.05532304 | Eh |
| Nuclear Repulsion | 5022.37369386 | Eh |
Report data
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