GENERAL INFO
| Title: | Y_position,_CF3_group,_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445892 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6LuN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.425924 |
| C1 | C54 | 1.518827 |
| C1 | C2 | 1.390779 |
| C2 | H11 | 1.093138 |
| C2 | C4 | 1.414192 |
| C3 | C7 | 1.438007 |
| C3 | C5 | 1.426769 |
| C4 | N6 | 1.335602 |
| C4 | C19 | 1.511120 |
| C5 | N6 | 1.347816 |
| C5 | C10 | 1.448278 |
| N6 | Lu41 | 2.490386 |
| C7 | C8 | 1.376208 |
| C7 | H12 | 1.095508 |
| C8 | H13 | 1.095538 |
| C8 | C9 | 1.437608 |
| C9 | C10 | 1.426331 |
| C9 | C14 | 1.426250 |
| C10 | N15 | 1.345261 |
| C14 | C17 | 1.390734 |
| C14 | C58 | 1.518354 |
| N15 | C16 | 1.333369 |
| N15 | Lu41 | 2.532746 |
| C16 | C21 | 1.511002 |
| C16 | C17 | 1.415790 |
| C17 | H18 | 1.092630 |
| C19 | N23 | 1.338689 |
| C19 | O20 | 1.266031 |
| O20 | Lu41 | 2.363303 |
| C21 | O22 | 1.265946 |
| C21 | N24 | 1.339991 |
| O22 | Lu41 | 2.349912 |
| N23 | C29 | 1.462137 |
| N23 | C25 | 1.462448 |
| N24 | C33 | 1.462701 |
| N24 | C37 | 1.462854 |
| C25 | H26 | 1.107088 |
| C25 | H28 | 1.104138 |
| C25 | H27 | 1.100279 |
| C29 | H31 | 1.103739 |
| C29 | H32 | 1.107606 |
| C29 | H30 | 1.100322 |
| C33 | H34 | 1.100646 |
| C33 | H36 | 1.103849 |
| C33 | H35 | 1.107201 |
| C37 | H40 | 1.100053 |
| C37 | H39 | 1.104093 |
| C37 | H38 | 1.107501 |
| Lu41 | O53 | 2.457185 |
| Lu41 | O52 | 2.507347 |
| Lu41 | O48 | 2.456242 |
| Lu41 | O49 | 2.530183 |
| Lu41 | O44 | 2.450996 |
| Lu41 | O45 | 2.462091 |
| N42 | O44 | 1.277787 |
| N42 | O43 | 1.231167 |
| N42 | O45 | 1.279273 |
| N46 | O47 | 1.232028 |
| N46 | O49 | 1.274163 |
| N46 | O48 | 1.281392 |
| N50 | O53 | 1.279536 |
| N50 | O52 | 1.275853 |
| N50 | O51 | 1.232953 |
| C54 | F55 | 1.350354 |
| C54 | F56 | 1.360107 |
| C54 | F57 | 1.360648 |
| C58 | F59 | 1.350828 |
| C58 | F61 | 1.360197 |
| C58 | F60 | 1.360823 |
Solvation input
| CPCM Dielectric | -0.08690016Eh |
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 |
| Lu | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2617.22724954 | Eh |
| Nuclear Repulsion | 6488.38273498 | Eh |
| Electronic Energy | -9105.60998452 | Eh |
| One Electron Energy | -16534.65999272 | Eh |
| Two Electron Energy | 7429.05000820 | Eh |
| Potential Energy | -5184.58340849 | Eh |
| Kinetic Energy | 2567.35615894 | Eh |
| Virial Ratio | 2.01942508 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.27796 | 1.61085 | 0.33289 |
| y | -196.44500 | 190.22965 | -6.21535 |
| z | -60.08857 | 58.63987 | -1.44869 |
| μ [Debye] | 16.24368 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2617.22724954 | Eh |
| Dispersion correction | -0.09306504 | Eh |
| Final Single Point Energy | -2617.32031458 | Eh |
| CPCM Dielectric | -0.08690016 | Eh |
| Nuclear Repulsion | 6488.38273498 | Eh |
| Zero point vibrational energy | 0.38536866 | Eh |
| Total enthalpy | -2616.88953557 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07702595 | Eh |
| Rotational entropy | 0.01831397 | Eh |
| Translational entropy | 0.02185013 | Eh |
| Final entropy | 0.11719006 | Eh |
| Final Gibbs free energy | -2617.00672563 | Eh |
Report data
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