GENERAL INFO
| Title: | T16_Ligand_Optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479452 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C32H28F9O8S3Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O21 | 2.480652 |
| Y1 | O15 | 2.323300 |
| Y1 | O16 | 2.329862 |
| Y1 | O13 | 2.351762 |
| Y1 | O12 | 2.352665 |
| Y1 | O8 | 2.305079 |
| Y1 | O20 | 2.464331 |
| Y1 | O7 | 2.307724 |
| S2 | C58 | 1.712845 |
| S2 | C40 | 1.736583 |
| S3 | C41 | 1.736483 |
| S3 | C74 | 1.712992 |
| S4 | C50 | 1.736239 |
| S4 | C80 | 1.713006 |
| F5 | C45 | 1.356505 |
| F6 | C49 | 1.358670 |
| O7 | C44 | 1.273948 |
| O8 | C54 | 1.267137 |
| F9 | C45 | 1.359781 |
| F10 | C62 | 1.360297 |
| F11 | C49 | 1.361672 |
| O12 | C29 | 1.270629 |
| O13 | C28 | 1.270089 |
| F14 | C62 | 1.357071 |
| O15 | C24 | 1.270707 |
| O16 | C27 | 1.270832 |
| F17 | C62 | 1.357578 |
| F18 | C49 | 1.354367 |
| F19 | C45 | 1.357804 |
| O20 | C65 | 1.460633 |
| O20 | C46 | 1.461591 |
| O21 | C51 | 1.451730 |
| O21 | C30 | 1.444215 |
| C22 | H23 | 1.085962 |
| C22 | C29 | 1.423741 |
| C22 | C24 | 1.389708 |
| C24 | C45 | 1.544210 |
| C25 | H26 | 1.086041 |
| C25 | C28 | 1.423810 |
| C25 | C27 | 1.389796 |
| C27 | C62 | 1.544105 |
| C28 | C41 | 1.464318 |
| C29 | C40 | 1.464273 |
| C30 | C37 | 1.525053 |
| C30 | H31 | 1.104745 |
| C30 | H32 | 1.094334 |
| C33 | H34 | 1.088782 |
| C33 | C40 | 1.386955 |
| C33 | C63 | 1.413504 |
| C35 | H36 | 1.088801 |
| C35 | C41 | 1.386756 |
| C35 | C76 | 1.413615 |
| C37 | C71 | 1.547059 |
| C37 | H38 | 1.097888 |
| C37 | H39 | 1.097953 |
| C42 | H43 | 1.085736 |
| C42 | C54 | 1.392155 |
| C42 | C44 | 1.420331 |
| C44 | C50 | 1.465732 |
| C46 | H47 | 1.100317 |
| C46 | H48 | 1.095280 |
| C46 | C55 | 1.521861 |
| C49 | C54 | 1.544947 |
| C50 | C60 | 1.386890 |
| C51 | H52 | 1.094081 |
| C51 | H53 | 1.101874 |
| C51 | C71 | 1.540162 |
| C55 | C68 | 1.532340 |
| C55 | H56 | 1.100493 |
| C55 | H57 | 1.097778 |
| C58 | C63 | 1.380975 |
| C58 | H59 | 1.086811 |
| C60 | C78 | 1.413634 |
| C60 | H61 | 1.088586 |
| C63 | H64 | 1.088920 |
| C65 | C68 | 1.521087 |
| C65 | H67 | 1.095684 |
| C65 | H66 | 1.100613 |
| C68 | H70 | 1.101044 |
| C68 | H69 | 1.097887 |
| C71 | H72 | 1.098089 |
| C71 | H73 | 1.097301 |
| C74 | C76 | 1.380893 |
| C74 | H75 | 1.086812 |
| C76 | H77 | 1.088899 |
| C78 | H79 | 1.088931 |
| C78 | C80 | 1.380430 |
| C80 | H81 | 1.086746 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3966.99965908 | Eh |
| Nuclear Repulsion | 9332.43735731 | Eh |
| Electronic Energy | -13299.43701639 | Eh |
| One Electron Energy | -24088.00241909 | Eh |
| Two Electron Energy | 10788.56540271 | Eh |
| Potential Energy | -7903.51905754 | Eh |
| Kinetic Energy | 3936.51939847 | Eh |
| Virial Ratio | 2.00774295 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.22179 | 23.34249 | -0.87930 |
| y | 27.54192 | -26.23221 | 1.30971 |
| z | -23.08355 | 22.27093 | -0.81262 |
| μ [Debye] | 4.51044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3966.99965908 | Eh |
| Dispersion correction | -0.12685164 | Eh |
| Final Single Point Energy | -3967.61849923 | Eh |
| Nuclear Repulsion | 9332.43735731 | Eh |
Report data
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