GENERAL INFO
| Title: | T23_Ligand_Optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479478 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C25H21N5O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.079769 |
| C1 | C7 | 1.395680 |
| C1 | C3 | 1.383470 |
| C3 | C5 | 1.383391 |
| C3 | H4 | 1.082603 |
| C5 | C8 | 1.391276 |
| C5 | H6 | 1.081197 |
| C7 | C9 | 1.478750 |
| C7 | N10 | 1.336110 |
| C8 | C53 | 1.496230 |
| C8 | N10 | 1.335720 |
| C9 | N12 | 1.334484 |
| C9 | C11 | 1.396317 |
| C11 | H14 | 1.079984 |
| C11 | C13 | 1.382273 |
| N12 | C15 | 1.334729 |
| C13 | C16 | 1.382643 |
| C13 | H50 | 1.082424 |
| C15 | C16 | 1.397264 |
| C15 | C17 | 1.480481 |
| C16 | H18 | 1.078575 |
| C17 | N20 | 1.338242 |
| C17 | C19 | 1.394371 |
| C19 | C21 | 1.385345 |
| C19 | H22 | 1.079267 |
| N20 | C23 | 1.331625 |
| C21 | C24 | 1.382477 |
| C21 | H51 | 1.082593 |
| C23 | C24 | 1.393308 |
| C23 | C58 | 1.498584 |
| C24 | H52 | 1.081604 |
| Y25 | O49 | 2.311680 |
| Y25 | O36 | 2.288290 |
| Y25 | N37 | 2.655434 |
| Y25 | O32 | 2.276817 |
| Y25 | O46 | 2.303451 |
| Y25 | N26 | 2.666806 |
| N26 | C28 | 1.469070 |
| N26 | C27 | 1.466948 |
| N26 | C53 | 1.459436 |
| C27 | H30 | 1.087944 |
| C27 | H31 | 1.096851 |
| C27 | C29 | 1.542340 |
| C28 | H54 | 1.089755 |
| C28 | H57 | 1.096122 |
| C28 | C34 | 1.549217 |
| C29 | O33 | 1.223736 |
| C29 | O32 | 1.289543 |
| C34 | O36 | 1.282382 |
| C34 | O35 | 1.228080 |
| N37 | C38 | 1.467441 |
| N37 | C39 | 1.470365 |
| N37 | C58 | 1.460794 |
| C38 | H42 | 1.096974 |
| C38 | C40 | 1.541417 |
| C38 | H41 | 1.088207 |
| C39 | H44 | 1.090534 |
| C39 | H45 | 1.095282 |
| C39 | C43 | 1.551349 |
| C40 | O46 | 1.287240 |
| C40 | O47 | 1.224482 |
| C43 | O49 | 1.280006 |
| C43 | O48 | 1.228821 |
| C53 | H56 | 1.092651 |
| C53 | H55 | 1.099979 |
| C58 | H59 | 1.100115 |
| C58 | H60 | 1.092033 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1879.04944367 | Eh |
| Nuclear Repulsion | 5022.37369386 | Eh |
| Electronic Energy | -6901.42313753 | Eh |
| One Electron Energy | -12612.16757155 | Eh |
| Two Electron Energy | 5710.74443402 | Eh |
| Potential Energy | -3723.81073995 | Eh |
| Kinetic Energy | 1844.76129628 | Eh |
| Virial Ratio | 2.01858677 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.25128 | 20.30317 | -3.94811 |
| y | -2.09059 | 1.48647 | -0.60412 |
| z | -18.82599 | 15.15864 | -3.66736 |
| μ [Debye] | 13.78256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1879.04944367 | Eh |
| Dispersion correction | -0.18464294 | Eh |
| Final Single Point Energy | -1879.47691383 | Eh |
| Nuclear Repulsion | 5022.37369386 | Eh |
Report data
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