GENERAL INFO
| Title: | T27_Ligand_Optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479499 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C21H20N4O10Y |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O7 | 2.320557 |
| Y1 | O10 | 2.264667 |
| Y1 | O3 | 2.361630 |
| Y1 | O9 | 2.296426 |
| Y1 | N6 | 2.463999 |
| Y1 | O2 | 2.279818 |
| Y1 | N5 | 2.443138 |
| Y1 | N4 | 2.424732 |
| Y1 | N8 | 2.487676 |
| O2 | C31 | 1.284108 |
| O3 | H56 | 0.966322 |
| O3 | H55 | 0.971134 |
| N4 | C18 | 1.339407 |
| N4 | C17 | 1.336031 |
| N5 | C23 | 1.338593 |
| N5 | C19 | 1.338160 |
| N6 | C26 | 1.475633 |
| N6 | C25 | 1.468262 |
| N6 | C45 | 1.473230 |
| O7 | C27 | 1.286207 |
| N8 | C50 | 1.471426 |
| N8 | C34 | 1.486400 |
| N8 | C33 | 1.473276 |
| O9 | C35 | 1.284181 |
| O10 | C38 | 1.284026 |
| C11 | H12 | 1.079562 |
| C11 | C17 | 1.391696 |
| C11 | C13 | 1.383586 |
| C13 | H14 | 1.082469 |
| C13 | C15 | 1.387364 |
| C15 | C18 | 1.387897 |
| C15 | H16 | 1.080959 |
| C17 | C53 | 1.496510 |
| C18 | C45 | 1.500403 |
| C19 | C53 | 1.508064 |
| C19 | C20 | 1.391664 |
| C20 | H22 | 1.079472 |
| C20 | C21 | 1.384650 |
| C21 | C24 | 1.383950 |
| C21 | H43 | 1.082596 |
| C23 | C50 | 1.497638 |
| C23 | C24 | 1.390045 |
| C24 | H44 | 1.081874 |
| C25 | H29 | 1.095674 |
| C25 | H28 | 1.091455 |
| C25 | C27 | 1.538340 |
| C26 | H46 | 1.087236 |
| C26 | H49 | 1.095382 |
| C26 | C31 | 1.537307 |
| C27 | O30 | 1.224104 |
| C31 | O32 | 1.225039 |
| C33 | C35 | 1.542779 |
| C33 | H36 | 1.088460 |
| C33 | H37 | 1.094888 |
| C34 | H40 | 1.093018 |
| C34 | C38 | 1.559739 |
| C34 | H39 | 1.088499 |
| C35 | O41 | 1.223898 |
| C38 | O42 | 1.224373 |
| C45 | H48 | 1.095906 |
| C45 | H47 | 1.091414 |
| C50 | H52 | 1.091449 |
| C50 | H51 | 1.099102 |
| C53 | O54 | 1.212745 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1821.90280986 | Eh |
| Nuclear Repulsion | 4602.53385426 | Eh |
| Electronic Energy | -6424.43666412 | Eh |
| One Electron Energy | -11700.33841475 | Eh |
| Two Electron Energy | 5275.90175062 | Eh |
| Potential Energy | -3610.21557458 | Eh |
| Kinetic Energy | 1788.31276472 | Eh |
| Virial Ratio | 2.01878309 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.56085 | 29.17091 | -2.38993 |
| y | 2.02983 | -1.79887 | 0.23096 |
| z | -13.41898 | 11.35095 | -2.06804 |
| μ [Debye] | 8.05469 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1821.90280986 | Eh |
| Dispersion correction | -0.17398289 | Eh |
| Final Single Point Energy | -1822.15910269 | Eh |
| Nuclear Repulsion | 4602.53385426 | Eh |
Report data
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