GENERAL INFO
| Title: | T20_Ligand_optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479463 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C19H11N8O9Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | N15 | 2.537627 |
| Y1 | O2 | 2.361922 |
| Y1 | O11 | 2.320948 |
| Y1 | O3 | 2.384896 |
| Y1 | O7 | 2.372820 |
| Y1 | O6 | 2.364570 |
| Y1 | N14 | 2.485970 |
| Y1 | O10 | 2.388154 |
| O2 | N4 | 1.286518 |
| O3 | N4 | 1.280676 |
| N4 | O5 | 1.200556 |
| O6 | N8 | 1.280737 |
| O7 | N8 | 1.288584 |
| N8 | O9 | 1.197847 |
| O10 | N12 | 1.278696 |
| O11 | N12 | 1.294134 |
| N12 | O13 | 1.198060 |
| N14 | C30 | 1.335154 |
| N14 | C27 | 1.345201 |
| N15 | C20 | 1.342105 |
| N15 | C16 | 1.334006 |
| C16 | H21 | 1.082419 |
| C16 | C17 | 1.388075 |
| C17 | C18 | 1.386933 |
| C17 | H22 | 1.080853 |
| C18 | H23 | 1.080977 |
| C18 | C19 | 1.388177 |
| C19 | C20 | 1.398499 |
| C19 | C24 | 1.508819 |
| C20 | C27 | 1.474428 |
| C24 | H35 | 1.105154 |
| C24 | N34 | 1.455612 |
| C24 | C25 | 1.516936 |
| C25 | N38 | 1.455594 |
| C25 | C26 | 1.509221 |
| C25 | H39 | 1.105020 |
| C26 | C28 | 1.388500 |
| C26 | C27 | 1.397608 |
| C28 | H33 | 1.080675 |
| C28 | C29 | 1.385631 |
| C29 | H32 | 1.080670 |
| C29 | C30 | 1.386615 |
| C30 | H31 | 1.081312 |
| N34 | C36 | 1.283261 |
| C36 | C40 | 1.449585 |
| C36 | C37 | 1.499755 |
| C37 | C43 | 1.452439 |
| C37 | N38 | 1.281367 |
| C40 | H46 | 1.080917 |
| C40 | C41 | 1.353197 |
| C41 | C42 | 1.462551 |
| C41 | C47 | 1.428205 |
| C42 | H45 | 1.081345 |
| C42 | C43 | 1.341873 |
| C43 | H44 | 1.081460 |
| C47 | N48 | 1.152165 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1883.52639239 | Eh |
| Nuclear Repulsion | 4026.95505835 | Eh |
| Electronic Energy | -5910.48145073 | Eh |
| One Electron Energy | -10596.09601152 | Eh |
| Two Electron Energy | 4685.61456079 | Eh |
| Potential Energy | -3732.40207519 | Eh |
| Kinetic Energy | 1848.87568280 | Eh |
| Virial Ratio | 2.01874150 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -197.05332 | 192.88140 | -4.17193 |
| y | -23.28052 | 21.88639 | -1.39413 |
| z | 78.67354 | -77.06138 | 1.61216 |
| μ [Debye] | 11.90789 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1883.52639239 | Eh |
| Dispersion correction | -0.13176094 | Eh |
| Final Single Point Energy | -1883.77345732 | Eh |
| Nuclear Repulsion | 4026.95505835 | Eh |
Report data
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