GENERAL INFO
| Title: | X_position,_Me_group,_La_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438763 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22LaN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.390659 |
| C1 | H53 | 1.095907 |
| C1 | C3 | 1.419434 |
| C2 | H11 | 1.095618 |
| C2 | C4 | 1.412232 |
| C3 | C7 | 1.454766 |
| C3 | C5 | 1.427186 |
| C4 | C17 | 1.508638 |
| C4 | N6 | 1.339765 |
| C5 | C10 | 1.448214 |
| C5 | N6 | 1.351156 |
| N6 | La39 | 2.696439 |
| C7 | C8 | 1.393250 |
| C7 | C58 | 1.505009 |
| C8 | C54 | 1.505013 |
| C8 | C9 | 1.454241 |
| C9 | C12 | 1.419496 |
| C9 | C10 | 1.427058 |
| C10 | N13 | 1.349296 |
| C12 | H52 | 1.095894 |
| C12 | C15 | 1.390476 |
| N13 | La39 | 2.719108 |
| N13 | C14 | 1.338641 |
| C14 | C19 | 1.508644 |
| C14 | C15 | 1.413303 |
| C15 | H16 | 1.095117 |
| C17 | O18 | 1.266932 |
| C17 | N21 | 1.341046 |
| O18 | La39 | 2.553920 |
| C19 | O20 | 1.267373 |
| C19 | N22 | 1.342302 |
| O20 | La39 | 2.540384 |
| N21 | C27 | 1.461655 |
| N21 | C23 | 1.461896 |
| N22 | C31 | 1.462417 |
| N22 | C35 | 1.462036 |
| C23 | H24 | 1.106919 |
| C23 | H25 | 1.100210 |
| C23 | H26 | 1.104826 |
| C27 | H29 | 1.103990 |
| C27 | H28 | 1.100405 |
| C27 | H30 | 1.107782 |
| C31 | H33 | 1.106986 |
| C31 | H34 | 1.104578 |
| C31 | H32 | 1.100315 |
| C35 | H36 | 1.107681 |
| C35 | H37 | 1.104372 |
| C35 | H38 | 1.100130 |
| La39 | O46 | 2.645696 |
| La39 | O51 | 2.683341 |
| La39 | O50 | 2.666145 |
| La39 | O42 | 2.645083 |
| La39 | O43 | 2.654011 |
| La39 | O47 | 2.669272 |
| N40 | O41 | 1.232424 |
| N40 | O42 | 1.280803 |
| N40 | O43 | 1.278861 |
| N44 | O45 | 1.233660 |
| N44 | O47 | 1.276802 |
| N44 | O46 | 1.280415 |
| N48 | O50 | 1.279191 |
| N48 | O49 | 1.234949 |
| N48 | O51 | 1.277199 |
| C54 | H56 | 1.108390 |
| C54 | H57 | 1.107967 |
| C54 | H55 | 1.098563 |
| C58 | H59 | 1.108410 |
| C58 | H61 | 1.107923 |
| C58 | H60 | 1.098553 |
Solvation input
| CPCM Dielectric | -0.09521315Eh |
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 | -2014.30706251 | Eh |
| Nuclear Repulsion | 4966.52231609 | Eh |
| Electronic Energy | -6980.82937860 | Eh |
| One Electron Energy | -12655.96026699 | Eh |
| Two Electron Energy | 5675.13088839 | Eh |
| Potential Energy | -3986.25941457 | Eh |
| Kinetic Energy | 1971.95235206 | Eh |
| Virial Ratio | 2.02147857 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -128.44769 | 121.02936 | -7.41833 |
| y | -112.53492 | 104.94179 | -7.59313 |
| z | 0.78121 | -0.28957 | 0.49164 |
| μ [Debye] | 27.01119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.30706251 | Eh |
| Dispersion correction | -0.08988226 | Eh |
| Final Single Point Energy | -2014.39694477 | Eh |
| CPCM Dielectric | -0.09521315 | Eh |
| Nuclear Repulsion | 4966.52231609 | Eh |
| Zero point vibrational energy | 0.42991261 | Eh |
| Total enthalpy | -2013.92514745 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07084694 | Eh |
| Rotational entropy | 0.01784369 | Eh |
| Translational entropy | 0.02157638 | Eh |
| Final entropy | 0.11026702 | Eh |
| Final Gibbs free energy | -2014.03541447 | Eh |
Report data
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