GENERAL INFO
| Title: | T21_Ligand_Optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479471 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C28H14N10O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O52 | 2.318466 |
| Y1 | O59 | 2.312651 |
| Y1 | O10 | 2.331587 |
| Y1 | O24 | 2.321175 |
| N2 | C3 | 1.315695 |
| N2 | C5 | 1.328528 |
| C3 | C4 | 1.389555 |
| C3 | C8 | 1.522875 |
| C4 | H29 | 1.079862 |
| C4 | C7 | 1.379643 |
| C5 | C11 | 1.459673 |
| C5 | C6 | 1.382152 |
| C6 | H31 | 1.081831 |
| C6 | C7 | 1.387907 |
| C7 | H30 | 1.082303 |
| C8 | O10 | 1.266465 |
| C8 | O9 | 1.223702 |
| C11 | N15 | 1.345538 |
| C11 | N12 | 1.300941 |
| N12 | C13 | 1.341927 |
| C13 | N14 | 1.316544 |
| C13 | C17 | 1.461307 |
| N14 | N15 | 1.349660 |
| N15 | H16 | 1.003524 |
| C17 | C20 | 1.382383 |
| C17 | N18 | 1.329497 |
| N18 | C19 | 1.319220 |
| C19 | C21 | 1.386908 |
| C19 | C23 | 1.521508 |
| C20 | C22 | 1.385404 |
| C20 | H27 | 1.080450 |
| C21 | C22 | 1.381416 |
| C21 | H28 | 1.079753 |
| C22 | H26 | 1.082447 |
| C23 | O25 | 1.222779 |
| C23 | O24 | 1.268872 |
| H32 | C33 | 1.082262 |
| C33 | C34 | 1.387759 |
| C33 | C35 | 1.379455 |
| C34 | H36 | 1.081785 |
| C34 | C40 | 1.381803 |
| C35 | H37 | 1.079800 |
| C35 | C41 | 1.389546 |
| H38 | N39 | 1.003543 |
| N39 | N43 | 1.349738 |
| N39 | C42 | 1.345628 |
| C40 | N44 | 1.328751 |
| C40 | C42 | 1.459761 |
| C41 | C46 | 1.523836 |
| C41 | N44 | 1.315871 |
| C42 | N48 | 1.300900 |
| N43 | C45 | 1.316216 |
| C45 | N48 | 1.342848 |
| C45 | C49 | 1.461629 |
| C46 | O47 | 1.223176 |
| C46 | O52 | 1.267089 |
| C49 | N53 | 1.329066 |
| C49 | C50 | 1.382539 |
| C50 | C54 | 1.385677 |
| C50 | H51 | 1.080451 |
| N53 | C55 | 1.318787 |
| C54 | H56 | 1.082516 |
| C54 | C57 | 1.381612 |
| C55 | C58 | 1.521281 |
| C55 | C57 | 1.386934 |
| C57 | H60 | 1.079832 |
| C58 | O59 | 1.269348 |
| C58 | O61 | 1.222930 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2262.94595853 | Eh |
| Nuclear Repulsion | 6266.15459563 | Eh |
| Electronic Energy | -8529.10055417 | Eh |
| One Electron Energy | -15619.04222148 | Eh |
| Two Electron Energy | 7089.94166732 | Eh |
| Potential Energy | -4491.27678938 | Eh |
| Kinetic Energy | 2228.33083085 | Eh |
| Virial Ratio | 2.01553411 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.80270 | -1.45417 | 0.34853 |
| y | 1.27114 | -0.70654 | 0.56460 |
| z | 9.33108 | -8.18405 | 1.14703 |
| μ [Debye] | 3.36817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2262.94595853 | Eh |
| Dispersion correction | -0.09636077 | Eh |
| Final Single Point Energy | -2263.46332317 | Eh |
| Nuclear Repulsion | 6266.15459563 | Eh |
Report data
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