GENERAL INFO
| Title: | T28_Ligand_Optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479493 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C23H24N4O10Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O7 | 2.258162 |
| Y1 | O9 | 2.031745 |
| Y1 | N4 | 2.552141 |
| Y1 | N2 | 2.371226 |
| Y1 | O55 | 2.582133 |
| Y1 | O8 | 2.488502 |
| Y1 | N3 | 2.415559 |
| Y1 | O6 | 2.323328 |
| Y1 | O5 | 2.333943 |
| N2 | C10 | 1.346660 |
| N2 | C14 | 1.346453 |
| N3 | C39 | 1.489894 |
| N3 | C32 | 1.481210 |
| N3 | C38 | 1.486559 |
| N4 | C41 | 1.471975 |
| N4 | C40 | 1.482682 |
| N4 | C33 | 1.475990 |
| O5 | C42 | 1.295881 |
| O6 | C48 | 1.289752 |
| O7 | C51 | 1.293836 |
| O8 | H61 | 0.982250 |
| O8 | H59 | 0.981242 |
| O9 | H60 | 0.977671 |
| O9 | H62 | 1.007956 |
| C10 | C11 | 1.389665 |
| C10 | C33 | 1.499940 |
| C11 | C12 | 1.408136 |
| C11 | H15 | 1.089728 |
| C12 | C17 | 1.414704 |
| C12 | C13 | 1.409223 |
| C13 | C14 | 1.389741 |
| C13 | H16 | 1.089444 |
| C14 | C32 | 1.498814 |
| C17 | C18 | 1.222504 |
| C18 | C19 | 1.414235 |
| C19 | C24 | 1.412214 |
| C19 | C20 | 1.412157 |
| C20 | H25 | 1.090448 |
| C20 | C21 | 1.386923 |
| C21 | H26 | 1.092708 |
| C21 | C22 | 1.407873 |
| C22 | N29 | 1.390899 |
| C22 | C23 | 1.407898 |
| C23 | C24 | 1.386899 |
| C23 | H28 | 1.092684 |
| C24 | H27 | 1.090412 |
| N29 | H30 | 1.015273 |
| N29 | H31 | 1.015250 |
| C32 | H35 | 1.103192 |
| C32 | H34 | 1.105213 |
| C33 | H37 | 1.101646 |
| C33 | H36 | 1.108016 |
| C38 | H44 | 1.101431 |
| C38 | C42 | 1.542608 |
| C38 | H43 | 1.104204 |
| C39 | H46 | 1.104104 |
| C39 | H47 | 1.100374 |
| C39 | C45 | 1.531361 |
| C40 | C48 | 1.552601 |
| C40 | H49 | 1.102236 |
| C40 | H50 | 1.100417 |
| C41 | H53 | 1.105890 |
| C41 | C51 | 1.549243 |
| C41 | H52 | 1.099220 |
| C42 | O54 | 1.233510 |
| C45 | O55 | 1.303719 |
| C45 | O56 | 1.229356 |
| C48 | O57 | 1.236488 |
| C51 | O58 | 1.234212 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1899.43738875 | Eh |
| Nuclear Repulsion | 4545.91593515 | Eh |
| Electronic Energy | -6445.35332390 | Eh |
| One Electron Energy | -11688.88725417 | Eh |
| Two Electron Energy | 5243.53393027 | Eh |
| Potential Energy | -3766.37733736 | Eh |
| Kinetic Energy | 1866.93994861 | Eh |
| Virial Ratio | 2.01740679 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.89165 | 11.30636 | 0.41471 |
| y | 92.58862 | -88.72589 | 3.86273 |
| z | 156.95846 | -150.69107 | 6.26739 |
| μ [Debye] | 18.74269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.43738875 | Eh |
| Dispersion correction | -0.09934924 | Eh |
| Final Single Point Energy | -1899.54875678 | Eh |
| Nuclear Repulsion | 4545.91593515 | Eh |
Report data
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