GENERAL INFO
| Title: | Y_position,_OMe_group,_La_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438381 |
| 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 | C2 | 1.402628 |
| C1 | C3 | 1.435249 |
| C1 | O54 | 1.335690 |
| C2 | H11 | 1.093407 |
| C2 | C4 | 1.408248 |
| C3 | C5 | 1.422956 |
| C3 | C7 | 1.431521 |
| C4 | N6 | 1.339585 |
| C4 | C19 | 1.511724 |
| C5 | C10 | 1.450014 |
| C5 | N6 | 1.355814 |
| N6 | La41 | 2.663837 |
| C7 | H12 | 1.096423 |
| C7 | C8 | 1.378205 |
| C8 | C9 | 1.431251 |
| C8 | H13 | 1.096394 |
| C9 | C14 | 1.434701 |
| C9 | C10 | 1.423108 |
| C10 | N15 | 1.354253 |
| C14 | O59 | 1.336503 |
| C14 | C17 | 1.402007 |
| N15 | C16 | 1.338498 |
| N15 | La41 | 2.696709 |
| C16 | C21 | 1.511612 |
| C16 | C17 | 1.410261 |
| C17 | H18 | 1.092726 |
| C19 | N23 | 1.341062 |
| C19 | O20 | 1.266551 |
| O20 | La41 | 2.568036 |
| C21 | O22 | 1.266842 |
| C21 | N24 | 1.342944 |
| O22 | La41 | 2.548948 |
| N23 | C29 | 1.461520 |
| N23 | C25 | 1.462237 |
| N24 | C37 | 1.462022 |
| N24 | C33 | 1.462889 |
| C25 | H26 | 1.107038 |
| C25 | H28 | 1.104773 |
| C25 | H27 | 1.100172 |
| C29 | H31 | 1.104110 |
| C29 | H32 | 1.107774 |
| C29 | H30 | 1.100325 |
| C33 | H35 | 1.107075 |
| C33 | H36 | 1.104607 |
| C33 | H34 | 1.100004 |
| C37 | H38 | 1.107763 |
| C37 | H39 | 1.104188 |
| C37 | H40 | 1.100365 |
| La41 | O45 | 2.658019 |
| La41 | O44 | 2.647388 |
| La41 | O52 | 2.670176 |
| La41 | O53 | 2.686680 |
| La41 | O48 | 2.653936 |
| La41 | O49 | 2.674499 |
| N42 | O43 | 1.232866 |
| N42 | O45 | 1.278300 |
| N42 | O44 | 1.280865 |
| N46 | O47 | 1.234665 |
| N46 | O48 | 1.279656 |
| N46 | O49 | 1.276104 |
| N50 | O52 | 1.278902 |
| N50 | O53 | 1.277020 |
| N50 | O51 | 1.235451 |
| O54 | C55 | 1.438740 |
| C55 | H58 | 1.100078 |
| C55 | H57 | 1.106817 |
| C55 | H56 | 1.106834 |
| O59 | C60 | 1.438248 |
| C60 | H61 | 1.106861 |
| C60 | H63 | 1.100146 |
| C60 | H62 | 1.107022 |
Solvation input
| CPCM Dielectric | -0.10154266Eh |
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 | -2164.49632492 | Eh |
| Nuclear Repulsion | 5400.64844832 | Eh |
| Electronic Energy | -7565.14477324 | Eh |
| One Electron Energy | -13729.80310555 | Eh |
| Two Electron Energy | 6164.65833232 | Eh |
| Potential Energy | -4285.48866760 | Eh |
| Kinetic Energy | 2120.99234268 | Eh |
| Virial Ratio | 2.02051115 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.31003 | 20.88487 | -0.42516 |
| y | -167.07562 | 156.98423 | -10.09139 |
| z | -50.31258 | 47.84892 | -2.46366 |
| μ [Debye] | 26.42571 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2164.49632492 | Eh |
| Dispersion correction | -0.09120565 | Eh |
| Final Single Point Energy | -2164.58753058 | Eh |
| CPCM Dielectric | -0.10154266 | Eh |
| Nuclear Repulsion | 5400.64844832 | Eh |
| Zero point vibrational energy | 0.43949282 | Eh |
| Total enthalpy | -2164.10402868 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07512205 | Eh |
| Rotational entropy | 0.01802354 | Eh |
| Translational entropy | 0.02164195 | Eh |
| Final entropy | 0.11478754 | Eh |
| Final Gibbs free energy | -2164.21881622 | Eh |
Report data
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