GENERAL INFO
| Title: | T25_Ligand_Optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479498 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C21H19N7O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.366779 |
| C1 | H51 | 1.074728 |
| C1 | N3 | 1.358139 |
| C2 | H52 | 1.075330 |
| C2 | C4 | 1.411993 |
| N3 | C5 | 1.411014 |
| N3 | N6 | 1.338201 |
| C4 | C19 | 1.502443 |
| C4 | N6 | 1.309614 |
| C5 | N8 | 1.312329 |
| C5 | C7 | 1.384473 |
| N6 | Y55 | 2.460603 |
| C7 | H10 | 1.078809 |
| C7 | C9 | 1.382828 |
| N8 | C11 | 1.311372 |
| C9 | H56 | 1.081351 |
| C9 | C12 | 1.382617 |
| C11 | N13 | 1.411574 |
| C11 | C12 | 1.384566 |
| C12 | H14 | 1.078760 |
| N13 | C15 | 1.358006 |
| N13 | N16 | 1.339175 |
| C15 | H53 | 1.074673 |
| C15 | C18 | 1.366567 |
| N16 | C17 | 1.310018 |
| N16 | Y55 | 2.468067 |
| C17 | C18 | 1.411506 |
| C17 | C33 | 1.501381 |
| C18 | H54 | 1.075346 |
| C19 | H50 | 1.097566 |
| C19 | N20 | 1.465670 |
| C19 | H49 | 1.090845 |
| N20 | C21 | 1.470080 |
| N20 | C22 | 1.462754 |
| N20 | Y55 | 2.627265 |
| C21 | H25 | 1.089994 |
| C21 | C23 | 1.536958 |
| C21 | H24 | 1.093278 |
| C22 | H30 | 1.093999 |
| C22 | C28 | 1.545177 |
| C22 | H29 | 1.088612 |
| C23 | O27 | 1.225689 |
| C23 | O26 | 1.270588 |
| O26 | Y55 | 2.311303 |
| C28 | O31 | 1.220204 |
| C28 | O32 | 1.281025 |
| O32 | Y55 | 2.279802 |
| C33 | N34 | 1.464813 |
| C33 | H48 | 1.097557 |
| C33 | H47 | 1.090785 |
| N34 | C36 | 1.463203 |
| N34 | Y55 | 2.624456 |
| N34 | C35 | 1.472425 |
| C35 | H38 | 1.093079 |
| C35 | C37 | 1.537962 |
| C35 | H39 | 1.090081 |
| C36 | H41 | 1.089215 |
| C36 | H42 | 1.093955 |
| C36 | C40 | 1.544137 |
| C37 | O44 | 1.225729 |
| C37 | O43 | 1.270806 |
| C40 | O46 | 1.219816 |
| C40 | O45 | 1.281302 |
| O43 | Y55 | 2.321628 |
| O45 | Y55 | 2.282912 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1835.10718751 | Eh |
| Nuclear Repulsion | 4788.99329473 | Eh |
| Electronic Energy | -6624.10048224 | Eh |
| One Electron Energy | -12086.65926248 | Eh |
| Two Electron Energy | 5462.55878024 | Eh |
| Potential Energy | -3635.91863831 | Eh |
| Kinetic Energy | 1800.81145080 | Eh |
| Virial Ratio | 2.01904460 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.10598 | 19.78221 | -4.32377 |
| y | 2.03730 | -1.43643 | 0.60088 |
| z | -17.98102 | 14.94172 | -3.03930 |
| μ [Debye] | 13.52020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1835.10718751 | Eh |
| Dispersion correction | -0.09072597 | Eh |
| Final Single Point Energy | -1835.42988475 | Eh |
| Nuclear Repulsion | 4788.99329473 | Eh |
Report data
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