GENERAL INFO
| Title: | T4_ligand_optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479401 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C33H15N3O12S3Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C6 | 1.337596 |
| N1 | Y15 | 2.510046 |
| N1 | C2 | 1.337399 |
| C2 | C9 | 1.534165 |
| C2 | C3 | 1.394532 |
| C3 | H7 | 1.092324 |
| C3 | C4 | 1.404883 |
| C4 | C5 | 1.406188 |
| C4 | C24 | 1.463183 |
| C5 | C6 | 1.393750 |
| C5 | H8 | 1.090387 |
| C6 | C10 | 1.534844 |
| C9 | O11 | 1.273928 |
| C9 | O12 | 1.250977 |
| C10 | O14 | 1.273697 |
| C10 | O13 | 1.251157 |
| O11 | Y15 | 2.436387 |
| O14 | Y15 | 2.434796 |
| Y15 | N40 | 2.511068 |
| Y15 | O36 | 2.437643 |
| Y15 | O58 | 2.436906 |
| Y15 | O61 | 2.437734 |
| Y15 | N16 | 2.511513 |
| Y15 | O38 | 2.435643 |
| N16 | C17 | 1.337410 |
| N16 | C18 | 1.337641 |
| C17 | C34 | 1.534131 |
| C17 | C19 | 1.394613 |
| C18 | C21 | 1.393937 |
| C18 | C35 | 1.534826 |
| C19 | C20 | 1.404738 |
| C19 | H22 | 1.092328 |
| C20 | C29 | 1.463394 |
| C20 | C21 | 1.406032 |
| C21 | H23 | 1.090332 |
| C24 | C25 | 1.385809 |
| C24 | S28 | 1.743900 |
| C25 | C26 | 1.418883 |
| C25 | H65 | 1.088784 |
| C26 | C27 | 1.377204 |
| C26 | H67 | 1.090793 |
| C27 | S28 | 1.723022 |
| C27 | H66 | 1.086706 |
| C29 | C30 | 1.385800 |
| C29 | S33 | 1.743689 |
| C30 | H64 | 1.088812 |
| C30 | C31 | 1.418897 |
| C31 | C32 | 1.377198 |
| C31 | H63 | 1.090806 |
| C32 | S33 | 1.723011 |
| C32 | H62 | 1.086706 |
| C34 | O39 | 1.250958 |
| C34 | O38 | 1.273859 |
| C35 | O36 | 1.273590 |
| C35 | O37 | 1.251261 |
| N40 | C41 | 1.337428 |
| N40 | C42 | 1.337575 |
| C41 | C43 | 1.394505 |
| C41 | C56 | 1.534337 |
| C42 | C45 | 1.393741 |
| C42 | C59 | 1.534921 |
| C43 | H47 | 1.092352 |
| C43 | C44 | 1.404884 |
| C44 | C45 | 1.406176 |
| C44 | C48 | 1.463180 |
| C45 | H46 | 1.090346 |
| C48 | C52 | 1.385868 |
| C48 | S49 | 1.744009 |
| S49 | C50 | 1.723069 |
| C50 | H55 | 1.086701 |
| C50 | C51 | 1.377154 |
| C51 | C52 | 1.418845 |
| C51 | H54 | 1.090804 |
| C52 | H53 | 1.088768 |
| C56 | O58 | 1.273874 |
| C56 | O57 | 1.250942 |
| C59 | O60 | 1.251200 |
| C59 | O61 | 1.273582 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3564.50087863 | Eh |
| Nuclear Repulsion | 7290.35213479 | Eh |
| Electronic Energy | -10854.85301342 | Eh |
| One Electron Energy | -19537.70176504 | Eh |
| Two Electron Energy | 8682.84875162 | Eh |
| Potential Energy | -7092.70586344 | Eh |
| Kinetic Energy | 3528.20498481 | Eh |
| Virial Ratio | 2.01028735 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.56699 | 0.51781 | -0.04918 |
| y | -0.40845 | 0.45979 | 0.05133 |
| z | 1.19206 | -1.12898 | 0.06308 |
| μ [Debye] | 0.24157 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3564.50087863 | Eh |
| Dispersion correction | -0.1151101 | Eh |
| Final Single Point Energy | -3564.79914542 | Eh |
| Nuclear Repulsion | 7290.35213479 | Eh |
Report data
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