GENERAL INFO
| Title: | X_position,_OMe_group,_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446027 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22LuN7O13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416631 |
| C1 | C2 | 1.392159 |
| C1 | H53 | 1.096910 |
| C2 | H11 | 1.094787 |
| C2 | C4 | 1.415812 |
| C3 | C5 | 1.424064 |
| C3 | C7 | 1.447024 |
| C4 | C17 | 1.508771 |
| C4 | N6 | 1.338947 |
| C5 | C10 | 1.444455 |
| C5 | N6 | 1.346910 |
| N6 | Lu39 | 2.474597 |
| C7 | C8 | 1.393009 |
| C7 | O59 | 1.361739 |
| C8 | C9 | 1.446162 |
| C8 | O54 | 1.361979 |
| C9 | C10 | 1.423969 |
| C9 | C12 | 1.416805 |
| C10 | N13 | 1.344308 |
| C12 | H52 | 1.096923 |
| C12 | C15 | 1.392143 |
| N13 | C14 | 1.337158 |
| N13 | Lu39 | 2.507976 |
| C14 | C19 | 1.509020 |
| C14 | C15 | 1.417194 |
| C15 | H16 | 1.094321 |
| C17 | O18 | 1.267414 |
| C17 | N21 | 1.340166 |
| O18 | Lu39 | 2.368257 |
| C19 | N22 | 1.341289 |
| C19 | O20 | 1.267388 |
| O20 | Lu39 | 2.357913 |
| N21 | C23 | 1.461984 |
| N21 | C27 | 1.461720 |
| N22 | C35 | 1.462204 |
| N22 | C31 | 1.462151 |
| C23 | H24 | 1.107012 |
| C23 | H26 | 1.104572 |
| C23 | H25 | 1.100395 |
| C27 | H28 | 1.100252 |
| C27 | H29 | 1.104107 |
| C27 | H30 | 1.107656 |
| C31 | H33 | 1.107120 |
| C31 | H34 | 1.104121 |
| C31 | H32 | 1.100611 |
| C35 | H38 | 1.100050 |
| C35 | H37 | 1.104416 |
| C35 | H36 | 1.107590 |
| Lu39 | O51 | 2.458993 |
| Lu39 | O50 | 2.527103 |
| Lu39 | O42 | 2.464139 |
| Lu39 | O43 | 2.467554 |
| Lu39 | O47 | 2.539432 |
| Lu39 | O46 | 2.461524 |
| N40 | O42 | 1.277016 |
| N40 | O43 | 1.278535 |
| N40 | O41 | 1.232499 |
| N44 | O45 | 1.233634 |
| N44 | O47 | 1.273004 |
| N44 | O46 | 1.280855 |
| N48 | O50 | 1.274195 |
| N48 | O49 | 1.234045 |
| N48 | O51 | 1.279993 |
| O54 | C55 | 1.443425 |
| C55 | H57 | 1.107657 |
| C55 | H58 | 1.107406 |
| C55 | H56 | 1.102239 |
| O59 | C60 | 1.443631 |
| C60 | H61 | 1.107571 |
| C60 | H63 | 1.107432 |
| C60 | H62 | 1.102175 |
Solvation input
| CPCM Dielectric | -0.09846917Eh |
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 |
| Lu | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2172.86426451 | Eh |
| Nuclear Repulsion | 5550.09089348 | Eh |
| Electronic Energy | -7722.95515799 | Eh |
| One Electron Energy | -14041.89130141 | Eh |
| Two Electron Energy | 6318.93614343 | Eh |
| Potential Energy | -4298.20214400 | Eh |
| Kinetic Energy | 2125.33787950 | Eh |
| Virial Ratio | 2.02236180 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -138.09294 | 132.41301 | -5.67993 |
| y | -166.67336 | 159.73442 | -6.93894 |
| z | 0.57927 | -0.11749 | 0.46179 |
| μ [Debye] | 22.82299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2172.86426451 | Eh |
| Dispersion correction | -0.09379149 | Eh |
| Final Single Point Energy | -2172.958056 | Eh |
| CPCM Dielectric | -0.09846917 | Eh |
| Nuclear Repulsion | 5550.09089348 | Eh |
| Zero point vibrational energy | 0.43935054 | Eh |
| Total enthalpy | -2172.47489109 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07418305 | Eh |
| Rotational entropy | 0.01794737 | Eh |
| Translational entropy | 0.02171237 | Eh |
| Final entropy | 0.11384279 | Eh |
| Final Gibbs free energy | -2172.58873389 | Eh |
Report data
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