GENERAL INFO
| Title: | Y_position,_CN_group,_Dy_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445882 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16DyN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.429416 |
| C1 | C54 | 1.433761 |
| C1 | C2 | 1.399994 |
| C2 | H11 | 1.095015 |
| C2 | C4 | 1.411916 |
| C3 | C7 | 1.434341 |
| C3 | C5 | 1.425949 |
| C4 | N6 | 1.337793 |
| C4 | C19 | 1.511124 |
| C5 | N6 | 1.347043 |
| C5 | C10 | 1.448507 |
| N6 | Dy41 | 2.561843 |
| C7 | C8 | 1.376628 |
| C7 | H12 | 1.098145 |
| C8 | H13 | 1.097986 |
| C8 | C9 | 1.433891 |
| C9 | C10 | 1.425300 |
| C9 | C14 | 1.429261 |
| C10 | N15 | 1.344773 |
| C14 | C17 | 1.399859 |
| C14 | C56 | 1.433651 |
| N15 | C16 | 1.335988 |
| N15 | Dy41 | 2.607498 |
| C16 | C21 | 1.511827 |
| C16 | C17 | 1.413988 |
| C17 | H18 | 1.093899 |
| C19 | N23 | 1.337759 |
| C19 | O20 | 1.265421 |
| O20 | Dy41 | 2.427385 |
| C21 | O22 | 1.265520 |
| C21 | N24 | 1.339800 |
| O22 | Dy41 | 2.405272 |
| N23 | C29 | 1.461928 |
| N23 | C25 | 1.462406 |
| N24 | C33 | 1.462883 |
| N24 | C37 | 1.462762 |
| C25 | H28 | 1.104583 |
| C25 | H26 | 1.106752 |
| C25 | H27 | 1.100420 |
| C29 | H32 | 1.107536 |
| C29 | H31 | 1.103826 |
| C29 | H30 | 1.100299 |
| C33 | H35 | 1.107003 |
| C33 | H36 | 1.103959 |
| C33 | H34 | 1.100727 |
| C37 | H39 | 1.104209 |
| C37 | H40 | 1.099947 |
| C37 | H38 | 1.107449 |
| Dy41 | O49 | 2.541972 |
| Dy41 | O53 | 2.526979 |
| Dy41 | O52 | 2.531992 |
| Dy41 | O48 | 2.502525 |
| Dy41 | O45 | 2.506900 |
| Dy41 | O44 | 2.492542 |
| N42 | O45 | 1.279957 |
| N42 | O43 | 1.230118 |
| N42 | O44 | 1.279819 |
| N46 | O49 | 1.276752 |
| N46 | O47 | 1.230800 |
| N46 | O48 | 1.281287 |
| N50 | O53 | 1.277586 |
| N50 | O52 | 1.278863 |
| N50 | O51 | 1.232851 |
| C54 | N55 | 1.171550 |
| C56 | N57 | 1.171595 |
Solvation input
| CPCM Dielectric | -0.09739909Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
| O | 1.8240 |
| Dy | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2125.47071833 | Eh |
| Nuclear Repulsion | 5258.68626215 | Eh |
| Electronic Energy | -7384.15698048 | Eh |
| One Electron Energy | -13385.95864343 | Eh |
| Two Electron Energy | 6001.80166295 | Eh |
| Potential Energy | -4205.27360639 | Eh |
| Kinetic Energy | 2079.80288806 | Eh |
| Virial Ratio | 2.02195777 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.89852 | 12.44341 | -0.45511 |
| y | -153.63654 | 148.34389 | -5.29264 |
| z | -45.95291 | 44.94499 | -1.00791 |
| μ [Debye] | 13.74337 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2125.47071833 | Eh |
| Dispersion correction | -0.08986468 | Eh |
| Final Single Point Energy | -2125.56058301 | Eh |
| CPCM Dielectric | -0.09739909 | Eh |
| Nuclear Repulsion | 5258.68626215 | Eh |
| Zero point vibrational energy | 0.37380708 | Eh |
| Total enthalpy | -2125.14492274 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0704246 | Eh |
| Rotational entropy | 0.01793444 | Eh |
| Translational entropy | 0.02166885 | Eh |
| Final entropy | 0.11002789 | Eh |
| Final Gibbs free energy | -2125.25495063 | Eh |
Report data
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