GENERAL INFO
| Title: | T25_Ligand_Optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479496 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C21H19N7O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( WB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.372192 |
| C1 | H51 | 1.077415 |
| C1 | N3 | 1.360811 |
| C2 | H52 | 1.077952 |
| C2 | C4 | 1.416654 |
| N3 | C5 | 1.415659 |
| N3 | N6 | 1.339397 |
| C4 | C19 | 1.506386 |
| C4 | N6 | 1.313057 |
| C5 | N8 | 1.316434 |
| C5 | C7 | 1.388037 |
| N6 | Y55 | 2.453790 |
| C7 | H10 | 1.081385 |
| C7 | C9 | 1.387860 |
| N8 | C11 | 1.315237 |
| C9 | H56 | 1.084112 |
| C9 | C12 | 1.387470 |
| C11 | N13 | 1.416725 |
| C11 | C12 | 1.388542 |
| C12 | H14 | 1.081264 |
| N13 | N16 | 1.341460 |
| N13 | C15 | 1.361262 |
| C15 | H53 | 1.077227 |
| C15 | C18 | 1.371402 |
| N16 | C17 | 1.313891 |
| N16 | Y55 | 2.463104 |
| C17 | C18 | 1.416073 |
| C17 | C33 | 1.505901 |
| C18 | H54 | 1.077910 |
| C19 | H50 | 1.099362 |
| C19 | N20 | 1.468847 |
| C19 | H49 | 1.092875 |
| N20 | C21 | 1.473462 |
| N20 | C22 | 1.465640 |
| N20 | Y55 | 2.589432 |
| C21 | H25 | 1.092151 |
| C21 | C23 | 1.541753 |
| C21 | H24 | 1.095984 |
| C22 | H30 | 1.096448 |
| C22 | C28 | 1.548160 |
| C22 | H29 | 1.090692 |
| C23 | O27 | 1.230700 |
| C23 | O26 | 1.274716 |
| O26 | Y55 | 2.317271 |
| C28 | O31 | 1.224848 |
| C28 | O32 | 1.284239 |
| O32 | Y55 | 2.283110 |
| C33 | N34 | 1.467941 |
| C33 | H48 | 1.099353 |
| C33 | H47 | 1.092839 |
| N34 | C36 | 1.466240 |
| N34 | Y55 | 2.584305 |
| N34 | C35 | 1.475559 |
| C35 | H38 | 1.095829 |
| C35 | C37 | 1.542119 |
| C35 | H39 | 1.092350 |
| C36 | H41 | 1.091215 |
| C36 | H42 | 1.096405 |
| C36 | C40 | 1.546888 |
| C37 | O43 | 1.274845 |
| C37 | O44 | 1.230856 |
| C40 | O46 | 1.224448 |
| C40 | O45 | 1.284506 |
| O43 | Y55 | 2.327855 |
| O45 | Y55 | 2.282405 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1836.39072850 | Eh |
| Nuclear Repulsion | 4788.99329473 | Eh |
| Electronic Energy | -6625.38402323 | Eh |
| One Electron Energy | -12085.86392925 | Eh |
| Two Electron Energy | 5460.47990602 | Eh |
| Potential Energy | -3638.64073066 | Eh |
| Kinetic Energy | 1802.25000217 | Eh |
| Virial Ratio | 2.01894339 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.87403 | 19.68062 | -4.19341 |
| y | 0.88898 | -0.37065 | 0.51833 |
| z | -18.68643 | 15.72849 | -2.95794 |
| μ [Debye] | 13.11005 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1836.3907285 | Eh |
| Dispersion correction | -0.19806056 | Eh |
| Final Single Point Energy | -1836.81876671 | Eh |
| Nuclear Repulsion | 4788.99329473 | Eh |
Report data
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