GENERAL INFO
| Title: | T21_Ligand_Optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479473 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C28H14N10O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( WB97X-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O52 | 2.329288 |
| Y1 | O59 | 2.314660 |
| Y1 | O10 | 2.345384 |
| Y1 | O24 | 2.325005 |
| N2 | C3 | 1.320160 |
| N2 | C5 | 1.333458 |
| C3 | C4 | 1.394529 |
| C3 | C8 | 1.529217 |
| C4 | H29 | 1.082300 |
| C4 | C7 | 1.383896 |
| C5 | C11 | 1.467345 |
| C5 | C6 | 1.385169 |
| C6 | H31 | 1.084449 |
| C6 | C7 | 1.393343 |
| C7 | H30 | 1.085090 |
| C8 | O10 | 1.269543 |
| C8 | O9 | 1.227909 |
| C11 | N15 | 1.348183 |
| C11 | N12 | 1.304189 |
| N12 | C13 | 1.346643 |
| C13 | C17 | 1.468429 |
| C13 | N14 | 1.320087 |
| N14 | N15 | 1.354459 |
| N15 | H16 | 1.004011 |
| C17 | C20 | 1.385639 |
| C17 | N18 | 1.334282 |
| N18 | C19 | 1.323660 |
| C19 | C21 | 1.391609 |
| C19 | C23 | 1.527991 |
| C20 | C22 | 1.390614 |
| C20 | H27 | 1.083060 |
| C21 | C22 | 1.385522 |
| C21 | H28 | 1.082194 |
| C22 | H26 | 1.085192 |
| C23 | O25 | 1.226581 |
| C23 | O24 | 1.271960 |
| H32 | C33 | 1.085030 |
| C33 | C34 | 1.393158 |
| C33 | C35 | 1.383554 |
| C34 | H36 | 1.084361 |
| C34 | C40 | 1.385064 |
| C35 | C41 | 1.394179 |
| C35 | H37 | 1.082296 |
| H38 | N39 | 1.004066 |
| N39 | N43 | 1.354000 |
| N39 | C42 | 1.347958 |
| C40 | N44 | 1.333344 |
| C40 | C42 | 1.467368 |
| C41 | C46 | 1.529670 |
| C41 | N44 | 1.320482 |
| C42 | N48 | 1.304863 |
| N43 | C45 | 1.319625 |
| C45 | N48 | 1.348264 |
| C45 | C49 | 1.468811 |
| C46 | O47 | 1.227221 |
| C46 | O52 | 1.269869 |
| C49 | N53 | 1.333455 |
| C49 | C50 | 1.385916 |
| C50 | C54 | 1.390656 |
| C50 | H51 | 1.083025 |
| N53 | C55 | 1.323347 |
| C54 | H56 | 1.085286 |
| C54 | C57 | 1.385801 |
| C55 | C58 | 1.527438 |
| C55 | C57 | 1.391485 |
| C57 | H60 | 1.082289 |
| C58 | O59 | 1.272589 |
| C58 | O61 | 1.226783 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2264.51592979 | Eh |
| Nuclear Repulsion | 6266.15459563 | Eh |
| Electronic Energy | -8530.67052542 | Eh |
| One Electron Energy | -15617.97051272 | Eh |
| Two Electron Energy | 7087.29998730 | Eh |
| Potential Energy | -4494.77272296 | Eh |
| Kinetic Energy | 2230.25679317 | Eh |
| Virial Ratio | 2.01536107 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.63598 | -2.22918 | 0.40680 |
| y | 1.94959 | -1.31760 | 0.63199 |
| z | 12.81415 | -11.42771 | 1.38644 |
| μ [Debye] | 4.00856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2264.51592979 | Eh |
| Dispersion correction | -0.21023602 | Eh |
| Final Single Point Energy | -2265.15415894 | Eh |
| Nuclear Repulsion | 6266.15459563 | Eh |
Report data
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