GENERAL INFO
| Title: | T16_Ligand_Optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479453 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C32H28F9O8S3Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( WB97X-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O8 | 2.304668 |
| Y1 | O20 | 2.433594 |
| Y1 | O12 | 2.357999 |
| Y1 | O7 | 2.303573 |
| Y1 | O16 | 2.307407 |
| Y1 | O13 | 2.354361 |
| Y1 | O21 | 2.432742 |
| Y1 | O15 | 2.324625 |
| S2 | C58 | 1.701360 |
| S2 | C40 | 1.718938 |
| S3 | C74 | 1.701717 |
| S3 | C41 | 1.718391 |
| S4 | C50 | 1.718958 |
| S4 | C80 | 1.701835 |
| F5 | C45 | 1.343544 |
| F6 | C49 | 1.344247 |
| O7 | C44 | 1.256379 |
| O8 | C54 | 1.254469 |
| F9 | C45 | 1.343881 |
| F10 | C62 | 1.347998 |
| F11 | C49 | 1.345201 |
| O12 | C29 | 1.250086 |
| O13 | C28 | 1.249462 |
| F14 | C62 | 1.342951 |
| O15 | C24 | 1.259205 |
| O16 | C27 | 1.258963 |
| F17 | C62 | 1.339380 |
| F18 | C49 | 1.340629 |
| F19 | C45 | 1.342951 |
| O20 | C65 | 1.442931 |
| O20 | C46 | 1.450607 |
| O21 | C51 | 1.437322 |
| O21 | C30 | 1.432367 |
| C22 | H23 | 1.077601 |
| C22 | C29 | 1.419928 |
| C22 | C24 | 1.379566 |
| C24 | C45 | 1.542793 |
| C25 | C27 | 1.379268 |
| C25 | H26 | 1.077906 |
| C25 | C28 | 1.420503 |
| C27 | C62 | 1.543667 |
| C28 | C41 | 1.474241 |
| C29 | C40 | 1.473652 |
| C30 | C37 | 1.526654 |
| C30 | H31 | 1.095629 |
| C30 | H32 | 1.086201 |
| C33 | H34 | 1.081825 |
| C33 | C40 | 1.371197 |
| C33 | C63 | 1.418153 |
| C35 | C41 | 1.370627 |
| C35 | C76 | 1.418509 |
| C35 | H36 | 1.081794 |
| C37 | C71 | 1.544223 |
| C37 | H38 | 1.090903 |
| C37 | H39 | 1.090881 |
| C42 | H43 | 1.077620 |
| C42 | C54 | 1.384768 |
| C42 | C44 | 1.414194 |
| C44 | C50 | 1.476545 |
| C46 | H47 | 1.090329 |
| C46 | H48 | 1.089393 |
| C46 | C55 | 1.530875 |
| C49 | C54 | 1.544972 |
| C50 | C60 | 1.370531 |
| C51 | H52 | 1.086147 |
| C51 | H53 | 1.094223 |
| C51 | C71 | 1.533245 |
| C55 | C68 | 1.529810 |
| C55 | H56 | 1.092856 |
| C55 | H57 | 1.090446 |
| C58 | C63 | 1.367398 |
| C58 | H59 | 1.080415 |
| C60 | C78 | 1.418960 |
| C60 | H61 | 1.081617 |
| C63 | H64 | 1.082099 |
| C65 | H67 | 1.085260 |
| C65 | C68 | 1.516377 |
| C65 | H66 | 1.094996 |
| C68 | H70 | 1.093665 |
| C68 | H69 | 1.090945 |
| C71 | H72 | 1.091030 |
| C71 | H73 | 1.089887 |
| C74 | H75 | 1.080360 |
| C74 | C76 | 1.367230 |
| C76 | H77 | 1.082038 |
| C78 | H79 | 1.082144 |
| C78 | C80 | 1.366670 |
| C80 | H81 | 1.080367 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3971.61473120 | Eh |
| Nuclear Repulsion | 9356.94283373 | Eh |
| Electronic Energy | -13328.55756493 | Eh |
| One Electron Energy | -24137.44352398 | Eh |
| Two Electron Energy | 10808.88595905 | Eh |
| Potential Energy | -7904.49331210 | Eh |
| Kinetic Energy | 3932.87858090 | Eh |
| Virial Ratio | 2.00984931 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.23611 | 21.48387 | -0.75224 |
| y | 44.68461 | -43.11231 | 1.57230 |
| z | -18.10296 | 17.52000 | -0.58296 |
| μ [Debye] | 4.67153 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3971.6147312 | Eh |
| Dispersion correction | -0.24582991 | Eh |
| Final Single Point Energy | -3971.86026293 | Eh |
| Nuclear Repulsion | 9356.94283373 | Eh |
Report data
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