GENERAL INFO
| Title: | X_position,_CN_group,_La_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445981 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16LaN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416086 |
| C1 | H53 | 1.098174 |
| C1 | C2 | 1.388445 |
| C2 | H11 | 1.095525 |
| C2 | C4 | 1.414935 |
| C3 | C7 | 1.445313 |
| C3 | C5 | 1.426452 |
| C4 | C17 | 1.512366 |
| C4 | N6 | 1.338725 |
| C5 | C10 | 1.451910 |
| C5 | N6 | 1.348839 |
| N6 | La39 | 2.735224 |
| C7 | C8 | 1.398298 |
| C7 | C54 | 1.430193 |
| C8 | C56 | 1.430177 |
| C8 | C9 | 1.444990 |
| C9 | C10 | 1.426415 |
| C9 | C12 | 1.416157 |
| C10 | N13 | 1.346773 |
| C12 | C15 | 1.388582 |
| C12 | H52 | 1.098137 |
| N13 | C14 | 1.337435 |
| C14 | C19 | 1.512719 |
| C14 | C15 | 1.415689 |
| C15 | H16 | 1.095157 |
| C17 | N21 | 1.338754 |
| C17 | O18 | 1.264902 |
| O18 | La39 | 2.557855 |
| C19 | O20 | 1.265271 |
| C19 | N22 | 1.339813 |
| O20 | La39 | 2.542685 |
| N21 | C27 | 1.462107 |
| N21 | C23 | 1.462306 |
| N22 | C35 | 1.462321 |
| N22 | C31 | 1.462824 |
| C23 | H24 | 1.106747 |
| C23 | H25 | 1.100268 |
| C23 | H26 | 1.104660 |
| C27 | H28 | 1.100296 |
| C27 | H29 | 1.103876 |
| C27 | H30 | 1.107566 |
| C31 | H33 | 1.106805 |
| C31 | H34 | 1.104414 |
| C31 | H32 | 1.100329 |
| C35 | H36 | 1.107482 |
| C35 | H37 | 1.104261 |
| C35 | H38 | 1.100038 |
| La39 | O42 | 2.637255 |
| La39 | O43 | 2.642905 |
| La39 | O50 | 2.652485 |
| La39 | O51 | 2.665587 |
| La39 | O46 | 2.634324 |
| La39 | O47 | 2.657076 |
| N40 | O42 | 1.281159 |
| N40 | O43 | 1.280171 |
| N40 | O41 | 1.230851 |
| N44 | O45 | 1.231904 |
| N44 | O47 | 1.277515 |
| N44 | O46 | 1.281725 |
| N48 | O49 | 1.233308 |
| N48 | O50 | 1.280021 |
| N48 | O51 | 1.278185 |
| C54 | N55 | 1.172172 |
| C56 | N57 | 1.172172 |
Solvation input
| CPCM Dielectric | -0.09930546Eh |
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 | -2119.98489072 | Eh |
| Nuclear Repulsion | 5153.57511127 | Eh |
| Electronic Energy | -7273.56000199 | Eh |
| One Electron Energy | -13166.57627133 | Eh |
| Two Electron Energy | 5893.01626934 | Eh |
| Potential Energy | -4196.94430651 | Eh |
| Kinetic Energy | 2076.95941580 | Eh |
| Virial Ratio | 2.02071561 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -124.93039 | 120.20477 | -4.72562 |
| y | -100.11739 | 97.11531 | -3.00208 |
| z | 1.07929 | -0.68912 | 0.39017 |
| μ [Debye] | 14.26496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2119.98489072 | Eh |
| Dispersion correction | -0.08852481 | Eh |
| Final Single Point Energy | -2120.07341553 | Eh |
| CPCM Dielectric | -0.09930546 | Eh |
| Nuclear Repulsion | 5153.57511127 | Eh |
| Zero point vibrational energy | 0.37243169 | Eh |
| Total enthalpy | -2119.65834037 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07265682 | Eh |
| Rotational entropy | 0.01800063 | Eh |
| Translational entropy | 0.02162172 | Eh |
| Final entropy | 0.11227917 | Eh |
| Final Gibbs free energy | -2119.77061954 | Eh |
Report data
This HTML file
