GENERAL INFO
| Title: | T16_Ligand_optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479451 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C32H28F9O8S3Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O16 | 2.310500 |
| Y1 | O13 | 2.340794 |
| Y1 | O21 | 2.430730 |
| Y1 | O15 | 2.326889 |
| Y1 | O8 | 2.302712 |
| Y1 | O20 | 2.436784 |
| Y1 | O12 | 2.352934 |
| Y1 | O7 | 2.300241 |
| S2 | C58 | 1.699921 |
| S2 | C40 | 1.719988 |
| S3 | C74 | 1.699899 |
| S3 | C41 | 1.719793 |
| S4 | C50 | 1.719767 |
| S4 | C80 | 1.700241 |
| F5 | C45 | 1.339313 |
| F6 | C49 | 1.340218 |
| O7 | C44 | 1.254815 |
| O8 | C54 | 1.251640 |
| F9 | C45 | 1.338673 |
| F10 | C62 | 1.343306 |
| F11 | C49 | 1.340831 |
| O12 | C29 | 1.249079 |
| O13 | C28 | 1.248711 |
| F14 | C62 | 1.338458 |
| O15 | C24 | 1.256075 |
| O16 | C27 | 1.255914 |
| F17 | C62 | 1.334712 |
| F18 | C49 | 1.334668 |
| F19 | C45 | 1.338607 |
| O20 | C65 | 1.440182 |
| O20 | C46 | 1.447570 |
| O21 | C51 | 1.435574 |
| O21 | C30 | 1.429541 |
| C22 | H23 | 1.075342 |
| C22 | C29 | 1.414543 |
| C22 | C24 | 1.375075 |
| C24 | C45 | 1.534324 |
| C25 | C27 | 1.375461 |
| C25 | H26 | 1.075589 |
| C25 | C28 | 1.414818 |
| C27 | C62 | 1.534847 |
| C28 | C41 | 1.464086 |
| C29 | C40 | 1.464087 |
| C30 | H31 | 1.093469 |
| C30 | C37 | 1.520673 |
| C30 | H32 | 1.083705 |
| C33 | H34 | 1.079310 |
| C33 | C40 | 1.368108 |
| C33 | C63 | 1.410752 |
| C35 | C41 | 1.367582 |
| C35 | C76 | 1.410941 |
| C35 | H36 | 1.079252 |
| C37 | H39 | 1.088399 |
| C37 | C71 | 1.540733 |
| C37 | H38 | 1.088413 |
| C42 | H43 | 1.075203 |
| C42 | C54 | 1.379874 |
| C42 | C44 | 1.409391 |
| C44 | C50 | 1.466393 |
| C46 | H48 | 1.086950 |
| C46 | H47 | 1.088187 |
| C46 | C55 | 1.525528 |
| C49 | C54 | 1.536242 |
| C50 | C60 | 1.367698 |
| C51 | H52 | 1.083688 |
| C51 | H53 | 1.091719 |
| C51 | C71 | 1.528927 |
| C55 | C68 | 1.526167 |
| C55 | H56 | 1.090443 |
| C55 | H57 | 1.087983 |
| C58 | C63 | 1.363573 |
| C58 | H59 | 1.077812 |
| C60 | C78 | 1.411277 |
| C60 | H61 | 1.079083 |
| C63 | H64 | 1.079514 |
| C65 | H67 | 1.083351 |
| C65 | C68 | 1.511411 |
| C65 | H66 | 1.092590 |
| C68 | H70 | 1.091227 |
| C68 | H69 | 1.088475 |
| C71 | H72 | 1.088493 |
| C71 | H73 | 1.087567 |
| C74 | H75 | 1.077791 |
| C74 | C76 | 1.363411 |
| C76 | H77 | 1.079418 |
| C78 | H79 | 1.079544 |
| C78 | C80 | 1.362818 |
| C80 | H81 | 1.077787 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3969.94819249 | Eh |
| Nuclear Repulsion | 9356.94283373 | Eh |
| Electronic Energy | -13326.89102623 | Eh |
| One Electron Energy | -24138.71576560 | Eh |
| Two Electron Energy | 10811.82473937 | Eh |
| Potential Energy | -7901.00438485 | Eh |
| Kinetic Energy | 3931.05619236 | Eh |
| Virial Ratio | 2.00989352 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.17654 | 23.28228 | -0.89426 |
| y | 42.27259 | -40.66520 | 1.60739 |
| z | -18.51401 | 17.88342 | -0.63059 |
| μ [Debye] | 4.94252 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3969.94819249 | Eh |
| Dispersion correction | -0.11754098 | Eh |
| Final Single Point Energy | -3970.06763874 | Eh |
| Nuclear Repulsion | 9356.94283373 | Eh |
Report data
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