GENERAL INFO
| Title: | tetra-F_La_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467217 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H14F4LaN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.419571 |
| C1 | F51 | 1.336558 |
| C1 | C2 | 1.385882 |
| C2 | C4 | 1.410610 |
| C2 | H55 | 1.095838 |
| C3 | C5 | 1.431608 |
| C3 | C7 | 1.431195 |
| C4 | N6 | 1.338180 |
| C4 | C15 | 1.511216 |
| C5 | N6 | 1.348768 |
| C5 | C10 | 1.453059 |
| N6 | La37 | 2.728001 |
| C7 | C8 | 1.379743 |
| C7 | F53 | 1.338701 |
| C8 | F52 | 1.338936 |
| C8 | C9 | 1.430711 |
| C9 | C11 | 1.419403 |
| C9 | C10 | 1.431521 |
| C10 | N12 | 1.346800 |
| C11 | F50 | 1.337220 |
| C11 | C14 | 1.385857 |
| N12 | C13 | 1.336874 |
| C13 | C17 | 1.511409 |
| C13 | C14 | 1.412020 |
| C14 | H54 | 1.095608 |
| C15 | N19 | 1.338769 |
| C15 | O16 | 1.264972 |
| O16 | La37 | 2.557557 |
| C17 | O18 | 1.265260 |
| C17 | N20 | 1.339921 |
| O18 | La37 | 2.543796 |
| N19 | C25 | 1.461986 |
| N19 | C21 | 1.462256 |
| N20 | C33 | 1.462374 |
| N20 | C29 | 1.462596 |
| C21 | H24 | 1.104802 |
| C21 | H22 | 1.106732 |
| C21 | H23 | 1.100168 |
| C25 | H28 | 1.107521 |
| C25 | H27 | 1.103944 |
| C25 | H26 | 1.100343 |
| C29 | H30 | 1.100206 |
| C29 | H32 | 1.104683 |
| C29 | H31 | 1.106813 |
| C33 | H35 | 1.104105 |
| C33 | H34 | 1.107457 |
| C33 | H36 | 1.100177 |
| La37 | O49 | 2.672264 |
| La37 | O41 | 2.640378 |
| La37 | O40 | 2.635381 |
| La37 | O48 | 2.654345 |
| La37 | O44 | 2.636778 |
| La37 | O45 | 2.655454 |
| N38 | O39 | 1.230804 |
| N38 | O41 | 1.280229 |
| N38 | O40 | 1.281234 |
| N42 | O44 | 1.281786 |
| N42 | O45 | 1.277536 |
| N42 | O43 | 1.231938 |
| N46 | O48 | 1.280203 |
| N46 | O47 | 1.233558 |
| N46 | O49 | 1.277678 |
Solvation input
| CPCM Dielectric | -0.08681251Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
| La | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2332.15243594 | Eh |
| Nuclear Repulsion | 5443.97133239 | Eh |
| Electronic Energy | -7776.12376833 | Eh |
| One Electron Energy | -14053.51623643 | Eh |
| Two Electron Energy | 6277.39246810 | Eh |
| Potential Energy | -4620.61670496 | Eh |
| Kinetic Energy | 2288.46426902 | Eh |
| Virial Ratio | 2.01909060 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.84332 | 29.31245 | -1.53087 |
| y | -130.50918 | 123.58491 | -6.92428 |
| z | -37.10674 | 35.30557 | -1.80116 |
| μ [Debye] | 18.59744 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2332.15243594 | Eh |
| Dispersion correction | -0.0824904 | Eh |
| Final Single Point Energy | -2332.23492634 | Eh |
| CPCM Dielectric | -0.08681251 | Eh |
| Nuclear Repulsion | 5443.97133239 | Eh |
| Zero point vibrational energy | 0.34327057 | Eh |
| Total enthalpy | -2331.84908423 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07250132 | Eh |
| Rotational entropy | 0.0180317 | Eh |
| Translational entropy | 0.02166559 | Eh |
| Final entropy | 0.11219861 | Eh |
| Final Gibbs free energy | -2331.96128284 | Eh |
Report data
This HTML file
