GENERAL INFO
| Title: | Y_position,_CN_group,_La_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445891 |
| 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 | 1.429638 |
| C1 | C56 | 1.433770 |
| C1 | C2 | 1.398513 |
| C2 | C4 | 1.411769 |
| C2 | H11 | 1.095358 |
| C3 | C7 | 1.433426 |
| C3 | C5 | 1.428080 |
| C4 | N6 | 1.337660 |
| C4 | C19 | 1.512169 |
| C5 | C10 | 1.452326 |
| C5 | N6 | 1.349238 |
| N6 | La41 | 2.718915 |
| C7 | C8 | 1.375465 |
| C7 | H12 | 1.098109 |
| C8 | H13 | 1.097972 |
| C8 | C9 | 1.433086 |
| C9 | C10 | 1.427622 |
| C9 | C14 | 1.429568 |
| C10 | N15 | 1.347490 |
| C14 | C17 | 1.398515 |
| C14 | C54 | 1.433675 |
| N15 | C16 | 1.336526 |
| C16 | C21 | 1.512336 |
| C16 | C17 | 1.413342 |
| C17 | H18 | 1.094958 |
| C19 | N23 | 1.338430 |
| C19 | O20 | 1.264904 |
| O20 | La41 | 2.559978 |
| C21 | O22 | 1.265217 |
| C21 | N24 | 1.339865 |
| O22 | La41 | 2.540128 |
| N23 | C29 | 1.461793 |
| N23 | C25 | 1.462409 |
| N24 | C37 | 1.462442 |
| N24 | C33 | 1.462880 |
| C25 | H28 | 1.104714 |
| C25 | H26 | 1.106704 |
| C25 | H27 | 1.100503 |
| C29 | H32 | 1.107521 |
| C29 | H31 | 1.104014 |
| C29 | H30 | 1.100265 |
| C33 | H35 | 1.106738 |
| C33 | H36 | 1.104596 |
| C33 | H34 | 1.100381 |
| C37 | H39 | 1.103987 |
| C37 | H38 | 1.107511 |
| C37 | H40 | 1.100282 |
| La41 | O45 | 2.641681 |
| La41 | O44 | 2.635291 |
| La41 | O53 | 2.655923 |
| La41 | O52 | 2.656111 |
| La41 | O48 | 2.639455 |
| La41 | O49 | 2.661449 |
| N42 | O43 | 1.230777 |
| N42 | O45 | 1.280184 |
| N42 | O44 | 1.281284 |
| N46 | O49 | 1.277422 |
| N46 | O47 | 1.232150 |
| N46 | O48 | 1.281038 |
| N50 | O53 | 1.279224 |
| N50 | O52 | 1.279552 |
| N50 | O51 | 1.232958 |
| C54 | N55 | 1.171594 |
| C56 | N57 | 1.171559 |
Solvation input
| CPCM Dielectric | -0.09706382Eh |
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 | -2119.98363830 | Eh |
| Nuclear Repulsion | 5162.63625023 | Eh |
| Electronic Energy | -7282.61988854 | Eh |
| One Electron Energy | -13184.37516340 | Eh |
| Two Electron Energy | 5901.75527486 | Eh |
| Potential Energy | -4196.93639008 | Eh |
| Kinetic Energy | 2076.95275177 | Eh |
| Virial Ratio | 2.02071828 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.78490 | 25.46639 | -1.31851 |
| y | -144.77516 | 139.00355 | -5.77161 |
| z | -42.86998 | 41.75803 | -1.11195 |
| μ [Debye] | 15.31132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2119.9836383 | Eh |
| Dispersion correction | -0.08838129 | Eh |
| Final Single Point Energy | -2120.07201959 | Eh |
| CPCM Dielectric | -0.09706382 | Eh |
| Nuclear Repulsion | 5162.63625023 | Eh |
| Zero point vibrational energy | 0.37253037 | Eh |
| Total enthalpy | -2119.6569238 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07259858 | Eh |
| Rotational entropy | 0.01798895 | Eh |
| Translational entropy | 0.02162172 | Eh |
| Final entropy | 0.11220925 | Eh |
| Final Gibbs free energy | -2119.76913305 | Eh |
Report data
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