GENERAL INFO
| Title: | T20_Ligand_Optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479464 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C19H11N8O9Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O10 | 2.359602 |
| Y1 | O11 | 2.344300 |
| Y1 | O3 | 2.341096 |
| Y1 | O2 | 2.376825 |
| Y1 | N15 | 2.539810 |
| Y1 | O6 | 2.401193 |
| Y1 | O7 | 2.335287 |
| Y1 | N14 | 2.501917 |
| O2 | N4 | 1.274994 |
| O3 | N4 | 1.273588 |
| N4 | O5 | 1.192281 |
| O6 | N8 | 1.263212 |
| O7 | N8 | 1.285296 |
| N8 | O9 | 1.193099 |
| O10 | N12 | 1.280511 |
| O11 | N12 | 1.270090 |
| N12 | O13 | 1.190680 |
| N14 | C30 | 1.329753 |
| N14 | C27 | 1.334251 |
| N15 | C16 | 1.331407 |
| N15 | C20 | 1.337107 |
| C16 | C17 | 1.381044 |
| C16 | H21 | 1.080292 |
| C17 | C18 | 1.379504 |
| C17 | H22 | 1.080087 |
| C18 | H23 | 1.080337 |
| C18 | C19 | 1.382902 |
| C19 | C24 | 1.505168 |
| C19 | C20 | 1.390913 |
| C20 | C27 | 1.476038 |
| C24 | H35 | 1.102692 |
| C24 | N34 | 1.450813 |
| C24 | C25 | 1.509738 |
| C25 | N38 | 1.449153 |
| C25 | C26 | 1.502923 |
| C25 | H39 | 1.103108 |
| C26 | C28 | 1.382587 |
| C26 | C27 | 1.389805 |
| C28 | H33 | 1.080170 |
| C28 | C29 | 1.379975 |
| C29 | C30 | 1.380587 |
| C29 | H32 | 1.079840 |
| C30 | H31 | 1.081611 |
| N34 | C36 | 1.272794 |
| C36 | C40 | 1.452094 |
| C36 | C37 | 1.495324 |
| C37 | C43 | 1.453739 |
| C37 | N38 | 1.272065 |
| C40 | H46 | 1.080364 |
| C40 | C41 | 1.341422 |
| C41 | C42 | 1.463207 |
| C41 | C47 | 1.430704 |
| C42 | C43 | 1.333126 |
| C42 | H45 | 1.080709 |
| C43 | H44 | 1.080617 |
| C47 | N48 | 1.145300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1883.67928669 | Eh |
| Nuclear Repulsion | 4026.95505835 | Eh |
| Electronic Energy | -5910.63434504 | Eh |
| One Electron Energy | -10595.43066673 | Eh |
| Two Electron Energy | 4684.79632168 | Eh |
| Potential Energy | -3732.45406044 | Eh |
| Kinetic Energy | 1848.77477375 | Eh |
| Virial Ratio | 2.01887981 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -197.01381 | 192.73570 | -4.27811 |
| y | -30.85224 | 29.52709 | -1.32515 |
| z | 74.48500 | -72.96381 | 1.52119 |
| μ [Debye] | 12.02253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1883.67928669 | Eh |
| Dispersion correction | -0.06761541 | Eh |
| Final Single Point Energy | -1883.86924964 | Eh |
| Nuclear Repulsion | 4026.95505835 | Eh |
Report data
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