GENERAL INFO
| Title: | T24_Ligand_Optimization_Singlet_State_CAMB3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479487 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C22H21N7O9Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N3 | 1.357841 |
| C1 | C2 | 1.365880 |
| C1 | H51 | 1.074561 |
| C2 | C4 | 1.411009 |
| C2 | H52 | 1.075410 |
| N3 | N6 | 1.341199 |
| N3 | C5 | 1.412305 |
| C4 | C19 | 1.500184 |
| C4 | N6 | 1.310699 |
| C5 | N8 | 1.315941 |
| C5 | C7 | 1.376132 |
| N6 | Y55 | 2.493055 |
| C7 | C9 | 1.390837 |
| C7 | H10 | 1.078042 |
| N8 | C11 | 1.309203 |
| C9 | O56 | 1.346419 |
| C9 | C12 | 1.388017 |
| C11 | C12 | 1.386070 |
| C11 | N13 | 1.408946 |
| C12 | H14 | 1.076133 |
| N13 | C15 | 1.357141 |
| N13 | N16 | 1.335767 |
| C15 | C18 | 1.367668 |
| C15 | H53 | 1.074792 |
| N16 | C17 | 1.308153 |
| N16 | Y55 | 2.441883 |
| C17 | C18 | 1.412702 |
| C17 | C33 | 1.502779 |
| C18 | H54 | 1.075307 |
| C19 | H50 | 1.097852 |
| C19 | N20 | 1.463638 |
| C19 | H49 | 1.090913 |
| N20 | C21 | 1.474866 |
| N20 | C22 | 1.462092 |
| N20 | Y55 | 2.635805 |
| C21 | H25 | 1.090251 |
| C21 | H24 | 1.092796 |
| C21 | C23 | 1.538295 |
| C22 | H30 | 1.094218 |
| C22 | C28 | 1.541067 |
| C22 | H29 | 1.089704 |
| C23 | O27 | 1.226874 |
| C23 | O26 | 1.269536 |
| O26 | Y55 | 2.324336 |
| C28 | O31 | 1.220566 |
| C28 | O32 | 1.278235 |
| O32 | Y55 | 2.288460 |
| C33 | H48 | 1.097317 |
| C33 | H47 | 1.091037 |
| C33 | N34 | 1.466181 |
| N34 | C36 | 1.464836 |
| N34 | C35 | 1.471652 |
| N34 | Y55 | 2.606954 |
| C35 | H39 | 1.089864 |
| C35 | H38 | 1.093210 |
| C35 | C37 | 1.537991 |
| C36 | C40 | 1.547674 |
| C36 | H42 | 1.093720 |
| C36 | H41 | 1.087956 |
| C37 | O43 | 1.270710 |
| C37 | O44 | 1.226035 |
| C40 | O46 | 1.220100 |
| C40 | O45 | 1.281808 |
| O43 | Y55 | 2.332030 |
| O45 | Y55 | 2.281351 |
| O56 | C57 | 1.411650 |
| C57 | H58 | 1.086256 |
| C57 | H59 | 1.092200 |
| C57 | H60 | 1.092237 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1949.63891306 | Eh |
| Nuclear Repulsion | 5186.48290849 | Eh |
| Electronic Energy | -7136.12182154 | Eh |
| One Electron Energy | -13036.95275596 | Eh |
| Two Electron Energy | 5900.83093442 | Eh |
| Potential Energy | -3864.22388569 | Eh |
| Kinetic Energy | 1914.58497263 | Eh |
| Virial Ratio | 2.01830890 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -53.22906 | 48.12808 | -5.10098 |
| y | 12.32167 | -11.72479 | 0.59688 |
| z | -28.51002 | 24.86919 | -3.64083 |
| μ [Debye] | 16.00161 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1949.63891306 | Eh |
| Dispersion correction | -0.09426817 | Eh |
| Final Single Point Energy | -1949.95964714 | Eh |
| Nuclear Repulsion | 5186.48290849 | Eh |
Report data
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