GENERAL INFO
| Title: | X_position,_CN_group,_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445967 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16LuN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416112 |
| C1 | H53 | 1.098126 |
| C1 | C2 | 1.390743 |
| C2 | H11 | 1.094507 |
| C2 | C4 | 1.415552 |
| C3 | C7 | 1.446629 |
| C3 | C5 | 1.422775 |
| C4 | C17 | 1.512616 |
| C4 | N6 | 1.338433 |
| C5 | C10 | 1.446732 |
| C5 | N6 | 1.346075 |
| N6 | Lu39 | 2.484128 |
| C7 | C8 | 1.400249 |
| C7 | C54 | 1.430016 |
| C8 | C56 | 1.430029 |
| C8 | C9 | 1.446173 |
| C9 | C12 | 1.416126 |
| C9 | C10 | 1.422772 |
| C10 | N13 | 1.343478 |
| C12 | C15 | 1.390778 |
| C12 | H52 | 1.098079 |
| N13 | C14 | 1.336481 |
| N13 | Lu39 | 2.523368 |
| C14 | C19 | 1.513438 |
| C14 | C15 | 1.416992 |
| C15 | H16 | 1.093763 |
| C17 | N21 | 1.338409 |
| C17 | O18 | 1.266220 |
| O18 | Lu39 | 2.370067 |
| C19 | N22 | 1.339791 |
| C19 | O20 | 1.266002 |
| O20 | Lu39 | 2.353801 |
| N21 | C27 | 1.462222 |
| N21 | C23 | 1.462335 |
| N22 | C31 | 1.462866 |
| N22 | C35 | 1.463011 |
| C23 | H25 | 1.100304 |
| C23 | H26 | 1.104347 |
| C23 | H24 | 1.106878 |
| C27 | H29 | 1.103792 |
| C27 | H30 | 1.107603 |
| C27 | H28 | 1.100183 |
| C31 | H33 | 1.107036 |
| C31 | H34 | 1.103862 |
| C31 | H32 | 1.100600 |
| C35 | H36 | 1.107486 |
| C35 | H38 | 1.100064 |
| C35 | H37 | 1.104181 |
| Lu39 | O51 | 2.450527 |
| Lu39 | O50 | 2.505710 |
| Lu39 | O42 | 2.453801 |
| Lu39 | O43 | 2.462683 |
| Lu39 | O47 | 2.531535 |
| Lu39 | O46 | 2.462154 |
| N40 | O41 | 1.231317 |
| N40 | O42 | 1.277826 |
| N40 | O43 | 1.279102 |
| N44 | O45 | 1.232180 |
| N44 | O47 | 1.274068 |
| N44 | O46 | 1.281287 |
| N48 | O49 | 1.232538 |
| N48 | O50 | 1.275821 |
| N48 | O51 | 1.280188 |
| C54 | N55 | 1.172165 |
| C56 | N57 | 1.172164 |
Solvation input
| CPCM Dielectric | -0.10026551Eh |
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 | -2128.38142845 | Eh |
| Nuclear Repulsion | 5299.70780271 | Eh |
| Electronic Energy | -7428.08923116 | Eh |
| One Electron Energy | -13473.24524905 | Eh |
| Two Electron Energy | 6045.15601789 | Eh |
| Potential Energy | -4209.71964859 | Eh |
| Kinetic Energy | 2081.33822015 | Eh |
| Virial Ratio | 2.02260239 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -119.59848 | 117.03925 | -2.55923 |
| y | -126.85931 | 123.39004 | -3.46927 |
| z | 0.65806 | -0.13922 | 0.51884 |
| μ [Debye] | 11.03700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2128.38142845 | Eh |
| Dispersion correction | -0.09035751 | Eh |
| Final Single Point Energy | -2128.47178596 | Eh |
| CPCM Dielectric | -0.10026551 | Eh |
| Nuclear Repulsion | 5299.70780271 | Eh |
| Zero point vibrational energy | 0.37445277 | Eh |
| Total enthalpy | -2128.05569389 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06983227 | Eh |
| Rotational entropy | 0.01792067 | Eh |
| Translational entropy | 0.02169313 | Eh |
| Final entropy | 0.10944607 | Eh |
| Final Gibbs free energy | -2128.16513996 | Eh |
Report data
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