GENERAL INFO
| Title: | X_position,_CF3_group,_La_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438699 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6LaN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.388079 |
| C1 | H53 | 1.094477 |
| C1 | C3 | 1.421455 |
| C2 | H11 | 1.095638 |
| C2 | C4 | 1.412152 |
| C3 | C7 | 1.451618 |
| C3 | C5 | 1.426479 |
| C4 | C17 | 1.511303 |
| C4 | N6 | 1.337341 |
| C5 | C10 | 1.448828 |
| C5 | N6 | 1.350487 |
| N6 | La39 | 2.727155 |
| C7 | C58 | 1.532439 |
| C7 | C8 | 1.389862 |
| C8 | C54 | 1.531275 |
| C8 | C9 | 1.451658 |
| C9 | C12 | 1.421670 |
| C9 | C10 | 1.427290 |
| C10 | N13 | 1.348649 |
| C12 | C15 | 1.388269 |
| C12 | H52 | 1.094008 |
| N13 | C14 | 1.336081 |
| C14 | C15 | 1.412786 |
| C14 | C19 | 1.511638 |
| C15 | H16 | 1.095148 |
| C17 | O18 | 1.265193 |
| C17 | N21 | 1.339182 |
| O18 | La39 | 2.556061 |
| C19 | N22 | 1.339799 |
| C19 | O20 | 1.265631 |
| O20 | La39 | 2.539161 |
| N21 | C27 | 1.461921 |
| N21 | C23 | 1.462228 |
| N22 | C35 | 1.462103 |
| N22 | C31 | 1.462559 |
| C23 | H24 | 1.106740 |
| C23 | H25 | 1.100223 |
| C23 | H26 | 1.104699 |
| C27 | H29 | 1.103928 |
| C27 | H28 | 1.100296 |
| C27 | H30 | 1.107589 |
| C31 | H34 | 1.104464 |
| C31 | H32 | 1.100247 |
| C31 | H33 | 1.106848 |
| C35 | H36 | 1.107457 |
| C35 | H37 | 1.104336 |
| C35 | H38 | 1.100065 |
| La39 | O42 | 2.639762 |
| La39 | O43 | 2.644438 |
| La39 | O50 | 2.656467 |
| La39 | O51 | 2.670667 |
| La39 | O46 | 2.636694 |
| La39 | O47 | 2.657744 |
| N40 | O42 | 1.281071 |
| N40 | O43 | 1.279955 |
| N40 | O41 | 1.231129 |
| N44 | O45 | 1.232212 |
| N44 | O47 | 1.277279 |
| N44 | O46 | 1.281678 |
| N48 | O49 | 1.233712 |
| N48 | O50 | 1.279861 |
| N48 | O51 | 1.277870 |
| C54 | F56 | 1.349793 |
| C54 | F55 | 1.357500 |
| C54 | F57 | 1.362181 |
| C58 | F60 | 1.356686 |
| C58 | F59 | 1.360612 |
| C58 | F61 | 1.352597 |
Solvation input
| CPCM Dielectric | -0.08893696Eh |
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 |
| La | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2608.81245843 | Eh |
| Nuclear Repulsion | 6379.09812055 | Eh |
| Electronic Energy | -8987.91057899 | Eh |
| One Electron Energy | -16302.33490437 | Eh |
| Two Electron Energy | 7314.42432538 | Eh |
| Potential Energy | -5171.75799429 | Eh |
| Kinetic Energy | 2562.94553586 | Eh |
| Virial Ratio | 2.01789618 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -143.75174 | 137.92362 | -5.82812 |
| y | -125.80857 | 121.30837 | -4.50021 |
| z | 0.82636 | -0.45382 | 0.37254 |
| μ [Debye] | 18.74008 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2608.81245843 | Eh |
| Dispersion correction | -0.0918275 | Eh |
| Final Single Point Energy | -2608.90428594 | Eh |
| CPCM Dielectric | -0.08893696 | Eh |
| Nuclear Repulsion | 6379.09812055 | Eh |
| Zero point vibrational energy | 0.38320504 | Eh |
| Total enthalpy | -2608.47483115 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07916592 | Eh |
| Rotational entropy | 0.0183529 | Eh |
| Translational entropy | 0.02178638 | Eh |
| Final entropy | 0.1193052 | Eh |
| Final Gibbs free energy | -2608.59413635 | Eh |
Report data
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