GENERAL INFO
| Title: | X_position,_CF3_group,_Pr_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445994 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6N7O11Pr |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.388511 |
| C1 | H53 | 1.094518 |
| C1 | C3 | 1.421465 |
| C2 | H11 | 1.095526 |
| C2 | C4 | 1.412147 |
| C3 | C7 | 1.451900 |
| C3 | C5 | 1.425594 |
| C4 | C17 | 1.511270 |
| C4 | N6 | 1.337408 |
| C5 | C10 | 1.447975 |
| C5 | N6 | 1.350049 |
| N6 | Pr39 | 2.673180 |
| C7 | C58 | 1.532677 |
| C7 | C8 | 1.390105 |
| C8 | C54 | 1.531287 |
| C8 | C9 | 1.452137 |
| C9 | C12 | 1.421707 |
| C9 | C10 | 1.426797 |
| C10 | N13 | 1.347934 |
| C12 | H52 | 1.093930 |
| C12 | C15 | 1.388631 |
| N13 | Pr39 | 2.704705 |
| N13 | C14 | 1.335964 |
| C14 | C19 | 1.511695 |
| C14 | C15 | 1.412852 |
| C15 | H16 | 1.094796 |
| C17 | O18 | 1.265687 |
| C17 | N21 | 1.338840 |
| O18 | Pr39 | 2.519691 |
| C19 | O20 | 1.266028 |
| C19 | N22 | 1.339872 |
| O20 | Pr39 | 2.501692 |
| N21 | C27 | 1.461980 |
| N21 | C23 | 1.462417 |
| N22 | C35 | 1.462345 |
| N22 | C31 | 1.462818 |
| C23 | H24 | 1.106695 |
| C23 | H26 | 1.104611 |
| C23 | H25 | 1.100250 |
| C27 | H29 | 1.103874 |
| C27 | H28 | 1.100293 |
| C27 | H30 | 1.107597 |
| C31 | H34 | 1.104335 |
| C31 | H32 | 1.100333 |
| C31 | H33 | 1.106871 |
| C35 | H36 | 1.107460 |
| C35 | H37 | 1.104313 |
| C35 | H38 | 1.100013 |
| Pr39 | O46 | 2.600543 |
| Pr39 | O51 | 2.632775 |
| Pr39 | O50 | 2.621078 |
| Pr39 | O42 | 2.597989 |
| Pr39 | O43 | 2.606949 |
| Pr39 | O47 | 2.625020 |
| N40 | O41 | 1.230927 |
| N40 | O42 | 1.281191 |
| N40 | O43 | 1.279635 |
| N44 | O47 | 1.277156 |
| N44 | O45 | 1.231971 |
| N44 | O46 | 1.281530 |
| N48 | O49 | 1.233506 |
| N48 | O50 | 1.279748 |
| N48 | O51 | 1.277795 |
| C54 | F56 | 1.349389 |
| C54 | F55 | 1.357733 |
| C54 | F57 | 1.362183 |
| C58 | F60 | 1.356586 |
| C58 | F59 | 1.360496 |
| C58 | F61 | 1.352695 |
Solvation input
| CPCM Dielectric | -0.08935505Eh |
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 |
| Pr | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2610.09755819 | Eh |
| Nuclear Repulsion | 6409.62727915 | Eh |
| Electronic Energy | -9019.72483734 | Eh |
| One Electron Energy | -16365.67734593 | Eh |
| Two Electron Energy | 7345.95250859 | Eh |
| Potential Energy | -5173.70402342 | Eh |
| Kinetic Energy | 2563.60646524 | Eh |
| Virial Ratio | 2.01813503 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -139.38874 | 134.04463 | -5.34411 |
| y | -128.66028 | 123.97771 | -4.68257 |
| z | 0.76857 | -0.32602 | 0.44255 |
| μ [Debye] | 18.09537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2610.09755819 | Eh |
| Dispersion correction | -0.09208283 | Eh |
| Final Single Point Energy | -2610.18964102 | Eh |
| CPCM Dielectric | -0.08935505 | Eh |
| Nuclear Repulsion | 6409.62727915 | Eh |
| Zero point vibrational energy | 0.38366615 | Eh |
| Total enthalpy | -2609.75998341 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0784896 | Eh |
| Rotational entropy | 0.01833825 | Eh |
| Translational entropy | 0.02179 | Eh |
| Final entropy | 0.11861785 | Eh |
| Final Gibbs free energy | -2609.87860126 | Eh |
Report data
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