GENERAL INFO
| Title: | X_position,_OMe_group,_La_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446041 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22LaN7O13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416334 |
| C1 | C2 | 1.389909 |
| C1 | H53 | 1.096808 |
| C2 | H11 | 1.095536 |
| C2 | C4 | 1.414920 |
| C3 | C5 | 1.427666 |
| C3 | C7 | 1.445662 |
| C4 | C17 | 1.509908 |
| C4 | N6 | 1.339716 |
| C5 | C10 | 1.450119 |
| C5 | N6 | 1.350190 |
| N6 | La39 | 2.690646 |
| C7 | C8 | 1.390431 |
| C7 | O59 | 1.362061 |
| C8 | C9 | 1.444977 |
| C8 | O54 | 1.362254 |
| C9 | C10 | 1.427717 |
| C9 | C12 | 1.416309 |
| C10 | N13 | 1.348547 |
| C12 | H52 | 1.096810 |
| C12 | C15 | 1.389673 |
| N13 | C14 | 1.338873 |
| N13 | La39 | 2.720928 |
| C14 | C19 | 1.509597 |
| C14 | C15 | 1.416415 |
| C15 | H16 | 1.094916 |
| C17 | O18 | 1.266454 |
| C17 | N21 | 1.340938 |
| O18 | La39 | 2.559245 |
| C19 | N22 | 1.342419 |
| C19 | O20 | 1.267141 |
| O20 | La39 | 2.538800 |
| N21 | C27 | 1.461263 |
| N21 | C23 | 1.461677 |
| N22 | C35 | 1.462034 |
| N22 | C31 | 1.462429 |
| C23 | H26 | 1.104840 |
| C23 | H24 | 1.106904 |
| C23 | H25 | 1.100149 |
| C27 | H29 | 1.104109 |
| C27 | H28 | 1.100344 |
| C27 | H30 | 1.107755 |
| C31 | H34 | 1.104568 |
| C31 | H32 | 1.100308 |
| C31 | H33 | 1.106915 |
| C35 | H37 | 1.104321 |
| C35 | H36 | 1.107682 |
| C35 | H38 | 1.100226 |
| La39 | O46 | 2.645326 |
| La39 | O51 | 2.671161 |
| La39 | O50 | 2.665870 |
| La39 | O42 | 2.645394 |
| La39 | O43 | 2.652630 |
| La39 | O47 | 2.669553 |
| N40 | O41 | 1.232568 |
| N40 | O42 | 1.280971 |
| N40 | O43 | 1.278657 |
| N44 | O46 | 1.280131 |
| N44 | O45 | 1.233764 |
| N44 | O47 | 1.276850 |
| N48 | O49 | 1.234365 |
| N48 | O50 | 1.279040 |
| N48 | O51 | 1.278107 |
| O54 | C55 | 1.443473 |
| C55 | H57 | 1.107671 |
| C55 | H58 | 1.107261 |
| C55 | H56 | 1.102230 |
| O59 | C60 | 1.443700 |
| C60 | H61 | 1.107583 |
| C60 | H63 | 1.107283 |
| C60 | H62 | 1.102154 |
Solvation input
| CPCM Dielectric | -0.09811965Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2164.46712497 | Eh |
| Nuclear Repulsion | 5407.26468637 | Eh |
| Electronic Energy | -7571.73181135 | Eh |
| One Electron Energy | -13741.75511067 | Eh |
| Two Electron Energy | 6170.02329932 | Eh |
| Potential Energy | -4285.42486302 | Eh |
| Kinetic Energy | 2120.95773805 | Eh |
| Virial Ratio | 2.02051403 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -138.36817 | 131.29622 | -7.07194 |
| y | -143.83941 | 136.80481 | -7.03460 |
| z | 0.08064 | 0.65121 | 0.73185 |
| μ [Debye] | 25.42226 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2164.46712497 | Eh |
| Dispersion correction | -0.09214338 | Eh |
| Final Single Point Energy | -2164.55926836 | Eh |
| CPCM Dielectric | -0.09811965 | Eh |
| Nuclear Repulsion | 5407.26468637 | Eh |
| Zero point vibrational energy | 0.43781035 | Eh |
| Total enthalpy | -2164.07689257 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0763446 | Eh |
| Rotational entropy | 0.01802457 | Eh |
| Translational entropy | 0.02164195 | Eh |
| Final entropy | 0.11601112 | Eh |
| Final Gibbs free energy | -2164.19290369 | Eh |
Report data
This HTML file
