GENERAL INFO
| Title: | T20_Ligand_Optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479466 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C19H11N8O9Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( WB97X-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O11 | 2.323435 |
| Y1 | O2 | 2.345886 |
| Y1 | O3 | 2.398796 |
| Y1 | N15 | 2.496754 |
| Y1 | O6 | 2.347522 |
| Y1 | O7 | 2.383659 |
| Y1 | O10 | 2.357202 |
| Y1 | N14 | 2.516788 |
| O2 | N4 | 1.280791 |
| O3 | N4 | 1.266835 |
| N4 | O5 | 1.196091 |
| O6 | N8 | 1.277371 |
| O7 | N8 | 1.274996 |
| N8 | O9 | 1.195138 |
| O10 | N12 | 1.277149 |
| O11 | N12 | 1.278208 |
| N12 | O13 | 1.192744 |
| N14 | C30 | 1.335377 |
| N14 | C27 | 1.340645 |
| N15 | C16 | 1.333721 |
| N15 | C20 | 1.338197 |
| C16 | C17 | 1.386210 |
| C16 | H21 | 1.084741 |
| C17 | C18 | 1.385909 |
| C17 | H22 | 1.082346 |
| C18 | H23 | 1.082793 |
| C18 | C19 | 1.387975 |
| C19 | C24 | 1.511186 |
| C19 | C20 | 1.393021 |
| C20 | C27 | 1.482644 |
| C24 | H35 | 1.103505 |
| C24 | N34 | 1.456640 |
| C24 | C25 | 1.515408 |
| C25 | N38 | 1.456550 |
| C25 | C26 | 1.510575 |
| C25 | H39 | 1.103535 |
| C26 | C28 | 1.387992 |
| C26 | C27 | 1.393347 |
| C28 | H33 | 1.082982 |
| C28 | C29 | 1.384572 |
| C29 | C30 | 1.386261 |
| C29 | H32 | 1.082671 |
| C30 | H31 | 1.081111 |
| N34 | C36 | 1.275292 |
| C36 | C40 | 1.461934 |
| C36 | C37 | 1.499965 |
| C37 | C43 | 1.463466 |
| C37 | N38 | 1.274995 |
| C40 | H46 | 1.082724 |
| C40 | C41 | 1.342728 |
| C41 | C42 | 1.470202 |
| C41 | C47 | 1.439960 |
| C42 | C43 | 1.336083 |
| C42 | H45 | 1.083426 |
| C43 | H44 | 1.083132 |
| C47 | N48 | 1.149449 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1884.92710839 | Eh |
| Nuclear Repulsion | 4026.95505835 | Eh |
| Electronic Energy | -5911.88216674 | Eh |
| One Electron Energy | -10594.63011565 | Eh |
| Two Electron Energy | 4682.74794891 | Eh |
| Potential Energy | -3735.16725339 | Eh |
| Kinetic Energy | 1850.24014501 | Eh |
| Virial Ratio | 2.01874728 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -195.88736 | 191.64318 | -4.24418 |
| y | -30.34720 | 28.96519 | -1.38200 |
| z | 77.47501 | -76.00954 | 1.46547 |
| μ [Debye] | 11.94120 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1884.92710839 | Eh |
| Dispersion correction | -0.15959596 | Eh |
| Final Single Point Energy | -1885.21223637 | Eh |
| Nuclear Repulsion | 4026.95505835 | Eh |
Report data
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