GENERAL INFO
| Title: | T28_Ligand_Optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479492 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C23H24N4O10Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( WB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O6 | 2.323329 |
| Y1 | O9 | 2.031745 |
| Y1 | N4 | 2.552141 |
| Y1 | N2 | 2.371225 |
| Y1 | O7 | 2.258163 |
| Y1 | O55 | 2.513039 |
| Y1 | O8 | 2.488502 |
| Y1 | N3 | 2.415558 |
| Y1 | O5 | 2.333944 |
| N2 | C10 | 1.335575 |
| N2 | C14 | 1.336498 |
| N3 | C38 | 1.475594 |
| N3 | C39 | 1.476987 |
| N3 | C32 | 1.465472 |
| N4 | C33 | 1.469335 |
| N4 | C40 | 1.472660 |
| N4 | C41 | 1.463330 |
| O5 | C42 | 1.281402 |
| O6 | C48 | 1.278935 |
| O7 | C51 | 1.281181 |
| O8 | H61 | 0.967938 |
| O8 | H59 | 0.967205 |
| O9 | H60 | 0.967709 |
| O9 | H62 | 0.983132 |
| C10 | C33 | 1.501417 |
| C10 | C11 | 1.386613 |
| C11 | H15 | 1.082917 |
| C11 | C12 | 1.392826 |
| C12 | C17 | 1.432624 |
| C12 | C13 | 1.396157 |
| C13 | H16 | 1.082033 |
| C13 | C14 | 1.379362 |
| C14 | C32 | 1.496165 |
| C17 | C18 | 1.203272 |
| C18 | C19 | 1.431964 |
| C19 | C20 | 1.396103 |
| C19 | C24 | 1.398841 |
| C20 | H25 | 1.084014 |
| C20 | C21 | 1.384100 |
| C21 | H26 | 1.085599 |
| C21 | C22 | 1.397419 |
| C22 | N29 | 1.395686 |
| C22 | C23 | 1.397417 |
| C23 | C24 | 1.381541 |
| C23 | H28 | 1.085639 |
| C24 | H27 | 1.083801 |
| N29 | H31 | 1.007439 |
| N29 | H30 | 1.007665 |
| C32 | H35 | 1.094270 |
| C32 | H34 | 1.096926 |
| C33 | H37 | 1.091968 |
| C33 | H36 | 1.099026 |
| C38 | C42 | 1.538015 |
| C38 | H43 | 1.095492 |
| C38 | H44 | 1.093049 |
| C39 | H46 | 1.096133 |
| C39 | H47 | 1.090730 |
| C39 | C45 | 1.524180 |
| C40 | C48 | 1.543381 |
| C40 | H49 | 1.094454 |
| C40 | H50 | 1.092710 |
| C41 | H53 | 1.097703 |
| C41 | C51 | 1.540866 |
| C41 | H52 | 1.090941 |
| C42 | O54 | 1.224044 |
| C45 | O55 | 1.287765 |
| C45 | O56 | 1.220162 |
| C48 | O57 | 1.226720 |
| C51 | O58 | 1.224155 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1902.07054881 | Eh |
| Nuclear Repulsion | 4545.91593515 | Eh |
| Electronic Energy | -6447.98648396 | Eh |
| One Electron Energy | -11687.53136844 | Eh |
| Two Electron Energy | 5239.54488448 | Eh |
| Potential Energy | -3770.98846324 | Eh |
| Kinetic Energy | 1868.91791443 | Eh |
| Virial Ratio | 2.01773895 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.58174 | 9.30099 | 0.71925 |
| y | 92.02013 | -88.58490 | 3.43523 |
| z | 155.10664 | -149.38646 | 5.72018 |
| μ [Debye] | 17.05821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1902.07054881 | Eh |
| Dispersion correction | -0.2006875 | Eh |
| Final Single Point Energy | -1902.27792548 | Eh |
| Nuclear Repulsion | 4545.91593515 | Eh |
Report data
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