GENERAL INFO
| Title: | T16_Ligand_optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479454 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C32H28F9O8S3Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O16 | 2.335981 |
| Y1 | O13 | 2.333094 |
| Y1 | O21 | 2.436985 |
| Y1 | O15 | 2.334656 |
| Y1 | O20 | 2.443923 |
| Y1 | O8 | 2.310288 |
| Y1 | O12 | 2.349363 |
| Y1 | O7 | 2.311219 |
| S2 | C58 | 1.710444 |
| S2 | C40 | 1.733805 |
| S3 | C74 | 1.710681 |
| S3 | C41 | 1.733500 |
| S4 | C50 | 1.733573 |
| S4 | C80 | 1.711024 |
| F5 | C45 | 1.345969 |
| F6 | C49 | 1.348326 |
| O7 | C44 | 1.261906 |
| O8 | C54 | 1.257635 |
| F9 | C45 | 1.348548 |
| F10 | C62 | 1.351652 |
| F11 | C49 | 1.349178 |
| O12 | C29 | 1.257067 |
| O13 | C28 | 1.257737 |
| F14 | C62 | 1.346952 |
| O15 | C24 | 1.261568 |
| O16 | C27 | 1.260214 |
| F17 | C62 | 1.341914 |
| F18 | C49 | 1.342916 |
| F19 | C45 | 1.346517 |
| O20 | C65 | 1.442280 |
| O20 | C46 | 1.447844 |
| O21 | C51 | 1.443334 |
| O21 | C30 | 1.438792 |
| C22 | H23 | 1.076276 |
| C22 | C29 | 1.418953 |
| C22 | C24 | 1.381603 |
| C24 | C45 | 1.539490 |
| C25 | C27 | 1.382773 |
| C25 | H26 | 1.076441 |
| C25 | C28 | 1.417966 |
| C27 | C62 | 1.541511 |
| C28 | C41 | 1.462303 |
| C29 | C40 | 1.461910 |
| C30 | H31 | 1.094237 |
| C30 | H32 | 1.083637 |
| C30 | C37 | 1.527668 |
| C33 | H34 | 1.080008 |
| C33 | C40 | 1.376850 |
| C33 | C63 | 1.412782 |
| C35 | C41 | 1.376181 |
| C35 | C76 | 1.413016 |
| C35 | H36 | 1.079963 |
| C37 | H39 | 1.089002 |
| C37 | H38 | 1.089633 |
| C37 | C71 | 1.548196 |
| C42 | C54 | 1.384898 |
| C42 | H43 | 1.075981 |
| C42 | C44 | 1.414852 |
| C44 | C50 | 1.465152 |
| C46 | H47 | 1.084405 |
| C46 | H48 | 1.091503 |
| C46 | C55 | 1.539670 |
| C49 | C54 | 1.542124 |
| C50 | C60 | 1.376485 |
| C51 | H52 | 1.083789 |
| C51 | H53 | 1.093438 |
| C51 | C71 | 1.532076 |
| C55 | H56 | 1.089984 |
| C55 | C68 | 1.542507 |
| C55 | H57 | 1.088696 |
| C58 | C63 | 1.371302 |
| C58 | H59 | 1.078382 |
| C60 | C78 | 1.413174 |
| C60 | H61 | 1.079790 |
| C63 | H64 | 1.080354 |
| C65 | C68 | 1.519909 |
| C65 | H66 | 1.094763 |
| C65 | H67 | 1.083824 |
| C68 | H70 | 1.089423 |
| C68 | H69 | 1.089662 |
| C71 | H72 | 1.089547 |
| C71 | H73 | 1.088012 |
| C74 | H75 | 1.078316 |
| C74 | C76 | 1.371070 |
| C76 | H77 | 1.080284 |
| C78 | H79 | 1.080403 |
| C78 | C80 | 1.370459 |
| C80 | H81 | 1.078284 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3969.02944273 | Eh |
| Nuclear Repulsion | 9332.43735731 | Eh |
| Electronic Energy | -13301.46680004 | Eh |
| One Electron Energy | -24088.50468936 | Eh |
| Two Electron Energy | 10787.03788932 | Eh |
| Potential Energy | -7906.66150549 | Eh |
| Kinetic Energy | 3937.63206276 | Eh |
| Virial Ratio | 2.00797367 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3969.02944273 | Eh |
| Dispersion correction | -0.21947674 | Eh |
| Final Single Point Energy | -3969.6879073 | Eh |
| Nuclear Repulsion | 9332.43735731 | Eh |
Report data
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