GENERAL INFO
| Title: | T4_ligand_optimization_Singlet_State_CAMB3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479402 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C33H15N3O12S3Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Y15 | 2.547497 |
| N1 | C6 | 1.322786 |
| N1 | C2 | 1.321591 |
| C2 | C9 | 1.527612 |
| C2 | C3 | 1.383890 |
| C3 | H7 | 1.081063 |
| C3 | C4 | 1.390010 |
| C4 | C5 | 1.390693 |
| C4 | C24 | 1.467057 |
| C5 | C6 | 1.381129 |
| C5 | H8 | 1.079933 |
| C6 | C10 | 1.525514 |
| C9 | O11 | 1.256116 |
| C9 | O12 | 1.234523 |
| C10 | O14 | 1.255230 |
| C10 | O13 | 1.235666 |
| O11 | Y15 | 2.407918 |
| O14 | Y15 | 2.463380 |
| Y15 | O36 | 2.417579 |
| Y15 | O58 | 2.403736 |
| Y15 | N40 | 2.532958 |
| Y15 | O61 | 2.451540 |
| Y15 | N16 | 2.524123 |
| Y15 | O38 | 2.402906 |
| N16 | C17 | 1.320502 |
| N16 | C18 | 1.321774 |
| C17 | C34 | 1.527652 |
| C17 | C19 | 1.383657 |
| C18 | C21 | 1.381713 |
| C18 | C35 | 1.526884 |
| C19 | C20 | 1.390476 |
| C19 | H22 | 1.081115 |
| C20 | C29 | 1.467320 |
| C20 | C21 | 1.390837 |
| C21 | H23 | 1.080042 |
| C24 | C25 | 1.365966 |
| C24 | S28 | 1.723669 |
| C25 | C26 | 1.416588 |
| C25 | H65 | 1.079568 |
| C26 | C27 | 1.359813 |
| C26 | H67 | 1.081229 |
| C27 | S28 | 1.710300 |
| C27 | H66 | 1.077562 |
| C29 | S33 | 1.723740 |
| C29 | C30 | 1.365470 |
| C30 | C31 | 1.417077 |
| C30 | H64 | 1.079596 |
| C31 | H63 | 1.081233 |
| C31 | C32 | 1.359703 |
| C32 | S33 | 1.710796 |
| C32 | H62 | 1.077596 |
| C34 | O39 | 1.233707 |
| C34 | O38 | 1.258415 |
| C35 | O37 | 1.234526 |
| C35 | O36 | 1.257280 |
| N40 | C42 | 1.322343 |
| N40 | C41 | 1.321786 |
| C41 | C43 | 1.382557 |
| C41 | C56 | 1.525947 |
| C42 | C59 | 1.527797 |
| C42 | C45 | 1.381726 |
| C43 | H47 | 1.081105 |
| C43 | C44 | 1.389560 |
| C44 | C45 | 1.390686 |
| C44 | C48 | 1.466515 |
| C45 | H46 | 1.079864 |
| C48 | C52 | 1.365510 |
| C48 | S49 | 1.724057 |
| S49 | C50 | 1.710378 |
| C50 | H55 | 1.077514 |
| C50 | C51 | 1.359468 |
| C51 | C52 | 1.416729 |
| C51 | H54 | 1.081059 |
| C52 | H53 | 1.079484 |
| C56 | O58 | 1.255057 |
| C56 | O57 | 1.234596 |
| C59 | O61 | 1.254987 |
| C59 | O60 | 1.235571 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3566.58127666 | Eh |
| Nuclear Repulsion | 7290.35213479 | Eh |
| Electronic Energy | -10856.93341145 | Eh |
| One Electron Energy | -19537.77644864 | Eh |
| Two Electron Energy | 8680.84303719 | Eh |
| Potential Energy | -7095.50963263 | Eh |
| Kinetic Energy | 3528.92835596 | Eh |
| Virial Ratio | 2.01066979 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.53735 | -2.45544 | 0.08191 |
| y | -14.96682 | 14.31593 | -0.65088 |
| z | -27.98002 | 26.67055 | -1.30947 |
| μ [Debye] | 3.72272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3566.58127666 | Eh |
| Dispersion correction | -0.1040878 | Eh |
| Final Single Point Energy | -3566.88372602 | Eh |
| Nuclear Repulsion | 7290.35213479 | Eh |
Report data
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