GENERAL INFO
| Title: | T28_Ligand_Optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479491 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C23H24N4O10Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O7 | 2.258162 |
| Y1 | O9 | 2.031744 |
| Y1 | N4 | 2.552141 |
| Y1 | N2 | 2.371226 |
| Y1 | O8 | 2.488502 |
| Y1 | O55 | 2.512544 |
| Y1 | N3 | 2.415560 |
| Y1 | O6 | 2.323329 |
| Y1 | O5 | 2.333943 |
| N2 | C10 | 1.335190 |
| N2 | C14 | 1.331681 |
| N3 | C39 | 1.476515 |
| N3 | C32 | 1.468594 |
| N3 | C38 | 1.475121 |
| N4 | C41 | 1.461124 |
| N4 | C40 | 1.471036 |
| N4 | C33 | 1.466652 |
| O5 | C42 | 1.277758 |
| O6 | C48 | 1.274958 |
| O7 | C51 | 1.276644 |
| O8 | H59 | 0.968329 |
| O8 | H61 | 0.968429 |
| O9 | H60 | 0.968543 |
| O9 | H62 | 0.987439 |
| C10 | C11 | 1.377072 |
| C10 | C33 | 1.494092 |
| C11 | C12 | 1.391737 |
| C11 | H15 | 1.080138 |
| C12 | C17 | 1.423566 |
| C12 | C13 | 1.390913 |
| C13 | C14 | 1.381035 |
| C13 | H16 | 1.079958 |
| C14 | C32 | 1.494901 |
| C17 | C18 | 1.200942 |
| C18 | C19 | 1.423144 |
| C19 | C24 | 1.394998 |
| C19 | C20 | 1.395475 |
| C20 | H25 | 1.081283 |
| C20 | C21 | 1.377850 |
| C21 | H26 | 1.083140 |
| C21 | C22 | 1.394057 |
| C22 | N29 | 1.386314 |
| C22 | C23 | 1.393917 |
| C23 | C24 | 1.377887 |
| C23 | H28 | 1.083042 |
| C24 | H27 | 1.081147 |
| N29 | H30 | 1.005737 |
| N29 | H31 | 1.005782 |
| C32 | H35 | 1.091639 |
| C32 | H34 | 1.094574 |
| C33 | H37 | 1.090391 |
| C33 | H36 | 1.096838 |
| C38 | H44 | 1.090720 |
| C38 | C42 | 1.532106 |
| C38 | H43 | 1.093047 |
| C39 | H46 | 1.093699 |
| C39 | H47 | 1.088837 |
| C39 | C45 | 1.521999 |
| C40 | C48 | 1.540725 |
| C40 | H49 | 1.092428 |
| C40 | H50 | 1.090126 |
| C41 | H53 | 1.095078 |
| C41 | C51 | 1.536785 |
| C41 | H52 | 1.088656 |
| C42 | O54 | 1.219478 |
| C45 | O55 | 1.286944 |
| C45 | O56 | 1.215508 |
| C48 | O57 | 1.222191 |
| C51 | O58 | 1.219857 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1900.74451248 | Eh |
| Nuclear Repulsion | 4545.91593515 | Eh |
| Electronic Energy | -6446.66044763 | Eh |
| One Electron Energy | -11688.38144668 | Eh |
| Two Electron Energy | 5241.72099905 | Eh |
| Potential Energy | -3768.14179974 | Eh |
| Kinetic Energy | 1867.39728726 | Eh |
| Virial Ratio | 2.01785760 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.72498 | 10.15396 | 0.42898 |
| y | 93.62682 | -90.05806 | 3.56877 |
| z | 156.48389 | -150.30756 | 6.17633 |
| μ [Debye] | 18.16402 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1900.74451248 | Eh |
| Dispersion correction | -0.08787372 | Eh |
| Final Single Point Energy | -1900.84235313 | Eh |
| Nuclear Repulsion | 4545.91593515 | Eh |
Report data
This HTML file
