GENERAL INFO
| Title: | T14_ligand_optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479445 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C18H9N8O11Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | N15 | 2.505084 |
| Y1 | O2 | 2.345730 |
| Y1 | O11 | 2.318162 |
| Y1 | O3 | 2.406779 |
| Y1 | O6 | 2.345219 |
| Y1 | O7 | 2.386720 |
| Y1 | N14 | 2.531136 |
| Y1 | O10 | 2.358881 |
| O2 | N4 | 1.281131 |
| O3 | N4 | 1.264867 |
| N4 | O5 | 1.193172 |
| O6 | N8 | 1.276545 |
| O7 | N8 | 1.274559 |
| N8 | O9 | 1.191703 |
| O10 | N12 | 1.276334 |
| O11 | N12 | 1.277492 |
| N12 | O13 | 1.189481 |
| N14 | C30 | 1.325055 |
| N14 | C27 | 1.343030 |
| N15 | C16 | 1.323402 |
| N15 | C20 | 1.341569 |
| C16 | H21 | 1.082808 |
| C16 | C17 | 1.388327 |
| C17 | H22 | 1.079665 |
| C17 | C18 | 1.371463 |
| C18 | H23 | 1.080231 |
| C18 | C19 | 1.393977 |
| C19 | C24 | 1.459094 |
| C19 | C20 | 1.392415 |
| C20 | C27 | 1.461726 |
| C24 | N34 | 1.308576 |
| C24 | C25 | 1.426372 |
| C25 | N37 | 1.309612 |
| C25 | C26 | 1.458145 |
| C26 | C28 | 1.393953 |
| C26 | C27 | 1.393240 |
| C28 | H33 | 1.080359 |
| C28 | C29 | 1.370618 |
| C29 | H32 | 1.079940 |
| C29 | C30 | 1.388407 |
| C30 | H31 | 1.080003 |
| N34 | C35 | 1.342877 |
| C35 | C38 | 1.411892 |
| C35 | C36 | 1.417538 |
| C36 | C41 | 1.414855 |
| C36 | N37 | 1.342661 |
| C38 | C39 | 1.355842 |
| C38 | H44 | 1.078832 |
| C39 | N45 | 1.474923 |
| C39 | C40 | 1.409861 |
| C40 | C41 | 1.357872 |
| C40 | H43 | 1.078747 |
| C41 | H42 | 1.080526 |
| N45 | O46 | 1.210010 |
| N45 | O47 | 1.211160 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1994.96320154 | Eh |
| Nuclear Repulsion | 4239.86402714 | Eh |
| Electronic Energy | -6234.82722868 | Eh |
| One Electron Energy | -11172.67735202 | Eh |
| Two Electron Energy | 4937.85012334 | Eh |
| Potential Energy | -3955.92307569 | Eh |
| Kinetic Energy | 1960.95987415 | Eh |
| Virial Ratio | 2.01734014 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -205.22669 | 201.93143 | -3.29527 |
| y | -31.84330 | 30.38537 | -1.45793 |
| z | 83.01467 | -81.68085 | 1.33381 |
| μ [Debye] | 9.76640 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1994.96320154 | Eh |
| Dispersion correction | -0.06617067 | Eh |
| Final Single Point Energy | -1995.03107843 | Eh |
| Nuclear Repulsion | 4239.86402714 | Eh |
Report data
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