GENERAL INFO
| Title: | Y_position,_CF3_group,_La_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445906 |
| 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 | C3 | 1.426496 |
| C1 | C54 | 1.519061 |
| C1 | C2 | 1.388946 |
| C2 | C4 | 1.413392 |
| C2 | H11 | 1.094338 |
| C3 | C7 | 1.436609 |
| C3 | C5 | 1.430078 |
| C4 | N6 | 1.335336 |
| C4 | C19 | 1.511304 |
| C5 | C10 | 1.453414 |
| C5 | N6 | 1.350696 |
| N6 | La41 | 2.712157 |
| C7 | C8 | 1.374570 |
| C7 | H12 | 1.095324 |
| C8 | H13 | 1.095314 |
| C8 | C9 | 1.436306 |
| C9 | C14 | 1.426531 |
| C9 | C10 | 1.429748 |
| C10 | N15 | 1.348984 |
| C14 | C17 | 1.388918 |
| C14 | C58 | 1.518622 |
| N15 | C16 | 1.334247 |
| C16 | C21 | 1.511187 |
| C16 | C17 | 1.414832 |
| C17 | H18 | 1.093899 |
| C19 | N23 | 1.338822 |
| C19 | O20 | 1.265382 |
| O20 | La41 | 2.558266 |
| C21 | O22 | 1.265670 |
| C21 | N24 | 1.340304 |
| O22 | La41 | 2.537606 |
| N23 | C29 | 1.461655 |
| N23 | C25 | 1.462447 |
| N24 | C37 | 1.462376 |
| N24 | C33 | 1.462985 |
| C25 | H26 | 1.106750 |
| C25 | H28 | 1.104665 |
| C25 | H27 | 1.100427 |
| C29 | H31 | 1.104023 |
| C29 | H32 | 1.107549 |
| C29 | H30 | 1.100287 |
| C33 | H35 | 1.106797 |
| C33 | H36 | 1.104519 |
| C33 | H34 | 1.100339 |
| C37 | H39 | 1.104036 |
| C37 | H38 | 1.107510 |
| C37 | H40 | 1.100254 |
| La41 | O45 | 2.644143 |
| La41 | O44 | 2.635972 |
| La41 | O53 | 2.660888 |
| La41 | O52 | 2.657780 |
| La41 | O48 | 2.641515 |
| La41 | O49 | 2.663038 |
| N42 | O43 | 1.231092 |
| N42 | O45 | 1.279780 |
| N42 | O44 | 1.281326 |
| N46 | O48 | 1.280972 |
| N46 | O49 | 1.277154 |
| N46 | O47 | 1.232411 |
| N50 | O53 | 1.278821 |
| N50 | O52 | 1.279452 |
| N50 | O51 | 1.233396 |
| C54 | F55 | 1.350346 |
| C54 | F56 | 1.360003 |
| C54 | F57 | 1.360786 |
| C58 | F59 | 1.350779 |
| C58 | F61 | 1.360104 |
| C58 | F60 | 1.360910 |
Solvation input
| CPCM Dielectric | -0.08607420Eh |
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 | -2608.83000043 | Eh |
| Nuclear Repulsion | 6343.42944972 | Eh |
| Electronic Energy | -8952.25945015 | Eh |
| One Electron Energy | -16230.25930302 | Eh |
| Two Electron Energy | 7277.99985287 | Eh |
| Potential Energy | -5171.80625397 | Eh |
| Kinetic Energy | 2562.97625353 | Eh |
| Virial Ratio | 2.01789082 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.47603 | 23.37281 | -1.10322 |
| y | -169.04084 | 161.91952 | -7.12132 |
| z | -50.42945 | 48.89303 | -1.53642 |
| μ [Debye] | 18.72857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2608.83000043 | Eh |
| Dispersion correction | -0.09148808 | Eh |
| Final Single Point Energy | -2608.92148851 | Eh |
| CPCM Dielectric | -0.0860742 | Eh |
| Nuclear Repulsion | 6343.42944972 | Eh |
| Zero point vibrational energy | 0.383731 | Eh |
| Total enthalpy | -2608.49149202 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07942773 | Eh |
| Rotational entropy | 0.01837549 | Eh |
| Translational entropy | 0.02178638 | Eh |
| Final entropy | 0.1195896 | Eh |
| Final Gibbs free energy | -2608.61108162 | Eh |
Report data
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