GENERAL INFO
| Title: | Y_position,_Me_group,_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445938 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22LuN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.430980 |
| C1 | C2 | 1.399541 |
| C1 | C54 | 1.498569 |
| C2 | H11 | 1.094883 |
| C2 | C4 | 1.412279 |
| C3 | C7 | 1.437999 |
| C3 | C5 | 1.424075 |
| C4 | N6 | 1.338266 |
| C4 | C19 | 1.510323 |
| C5 | N6 | 1.349481 |
| C5 | C10 | 1.447115 |
| N6 | Lu41 | 2.457198 |
| C7 | H12 | 1.096890 |
| C7 | C8 | 1.377962 |
| C8 | H13 | 1.096809 |
| C8 | C9 | 1.437505 |
| C9 | C10 | 1.423915 |
| C9 | C14 | 1.430912 |
| C10 | N15 | 1.347261 |
| C14 | C17 | 1.399256 |
| C14 | C58 | 1.498951 |
| N15 | C16 | 1.336358 |
| N15 | Lu41 | 2.493052 |
| C16 | C21 | 1.510241 |
| C16 | C17 | 1.414028 |
| C17 | H18 | 1.094389 |
| C19 | N23 | 1.340708 |
| C19 | O20 | 1.267579 |
| O20 | Lu41 | 2.370627 |
| C21 | O22 | 1.267399 |
| C21 | N24 | 1.341951 |
| O22 | Lu41 | 2.358797 |
| N23 | C29 | 1.461694 |
| N23 | C25 | 1.461848 |
| N24 | C37 | 1.462435 |
| N24 | C33 | 1.461901 |
| C25 | H26 | 1.107151 |
| C25 | H28 | 1.104432 |
| C25 | H27 | 1.100054 |
| C29 | H31 | 1.103849 |
| C29 | H32 | 1.107835 |
| C29 | H30 | 1.100425 |
| C33 | H36 | 1.104158 |
| C33 | H34 | 1.100370 |
| C33 | H35 | 1.107292 |
| C37 | H40 | 1.100255 |
| C37 | H39 | 1.104094 |
| C37 | H38 | 1.107754 |
| Lu41 | O53 | 2.466495 |
| Lu41 | O52 | 2.526529 |
| Lu41 | O48 | 2.464890 |
| Lu41 | O49 | 2.553907 |
| Lu41 | O44 | 2.465900 |
| Lu41 | O45 | 2.469599 |
| N42 | O44 | 1.277007 |
| N42 | O43 | 1.233055 |
| N42 | O45 | 1.277995 |
| N46 | O47 | 1.234586 |
| N46 | O49 | 1.271857 |
| N46 | O48 | 1.280904 |
| N50 | O53 | 1.279338 |
| N50 | O52 | 1.274228 |
| N50 | O51 | 1.234608 |
| C54 | H57 | 1.102232 |
| C54 | H55 | 1.107930 |
| C54 | H56 | 1.107888 |
| C58 | H61 | 1.102346 |
| C58 | H60 | 1.107865 |
| C58 | H59 | 1.108037 |
Solvation input
| CPCM Dielectric | -0.09796731Eh |
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 | -2022.71171309 | Eh |
| Nuclear Repulsion | 5113.16662902 | Eh |
| Electronic Energy | -7135.87834211 | Eh |
| One Electron Energy | -12963.92786307 | Eh |
| Two Electron Energy | 5828.04952096 | Eh |
| Potential Energy | -3999.05449770 | Eh |
| Kinetic Energy | 1976.34278461 | Eh |
| Virial Ratio | 2.02346199 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.71997 | 5.61142 | 0.89146 |
| y | -160.93631 | 151.62872 | -9.30758 |
| z | -48.96684 | 46.52829 | -2.43855 |
| μ [Debye] | 24.56123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2022.71171309 | Eh |
| Dispersion correction | -0.09128782 | Eh |
| Final Single Point Energy | -2022.80300092 | Eh |
| CPCM Dielectric | -0.09796731 | Eh |
| Nuclear Repulsion | 5113.16662902 | Eh |
| Zero point vibrational energy | 0.43139781 | Eh |
| Total enthalpy | -2022.33047294 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06871561 | Eh |
| Rotational entropy | 0.01774333 | Eh |
| Translational entropy | 0.02165006 | Eh |
| Final entropy | 0.108109 | Eh |
| Final Gibbs free energy | -2022.43858194 | Eh |
Report data
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