GENERAL INFO
| Title: | X_position,_Me_group,_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438733 |
| 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 | C2 | 1.392994 |
| C1 | H53 | 1.096156 |
| C1 | C3 | 1.419497 |
| C2 | H11 | 1.094627 |
| C2 | C4 | 1.413413 |
| C3 | C7 | 1.455779 |
| C3 | C5 | 1.423233 |
| C4 | N6 | 1.339167 |
| C4 | C17 | 1.508418 |
| C5 | N6 | 1.347669 |
| C5 | C10 | 1.443043 |
| N6 | Lu39 | 2.462463 |
| C7 | C8 | 1.394988 |
| C7 | C58 | 1.504565 |
| C8 | C9 | 1.455176 |
| C8 | C54 | 1.504533 |
| C9 | C12 | 1.419523 |
| C9 | C10 | 1.423140 |
| C10 | N13 | 1.345480 |
| C12 | H52 | 1.096137 |
| C12 | C15 | 1.392842 |
| N13 | C14 | 1.337651 |
| N13 | Lu39 | 2.495362 |
| C14 | C19 | 1.509122 |
| C14 | C15 | 1.414895 |
| C15 | H16 | 1.093920 |
| C17 | N21 | 1.340761 |
| C17 | O18 | 1.267831 |
| O18 | Lu39 | 2.367269 |
| C19 | O20 | 1.267742 |
| C19 | N22 | 1.341997 |
| O20 | Lu39 | 2.353455 |
| N21 | C27 | 1.461807 |
| N21 | C23 | 1.461825 |
| N22 | C31 | 1.462190 |
| N22 | C35 | 1.462448 |
| C23 | H26 | 1.104497 |
| C23 | H25 | 1.100330 |
| C23 | H24 | 1.107082 |
| C27 | H29 | 1.103982 |
| C27 | H28 | 1.100264 |
| C27 | H30 | 1.107765 |
| C31 | H33 | 1.107249 |
| C31 | H34 | 1.103992 |
| C31 | H32 | 1.100628 |
| C35 | H38 | 1.099981 |
| C35 | H37 | 1.104537 |
| C35 | H36 | 1.107602 |
| Lu39 | O51 | 2.459291 |
| Lu39 | O50 | 2.526488 |
| Lu39 | O42 | 2.469022 |
| Lu39 | O43 | 2.470250 |
| Lu39 | O47 | 2.548179 |
| Lu39 | O46 | 2.469827 |
| N40 | O42 | 1.276743 |
| N40 | O43 | 1.278100 |
| N40 | O41 | 1.233194 |
| N44 | O47 | 1.272338 |
| N44 | O45 | 1.234336 |
| N44 | O46 | 1.280658 |
| N48 | O49 | 1.234218 |
| N48 | O51 | 1.279921 |
| N48 | O50 | 1.274154 |
| C54 | H56 | 1.108664 |
| C54 | H57 | 1.107758 |
| C54 | H55 | 1.098764 |
| C58 | H59 | 1.108660 |
| C58 | H61 | 1.107753 |
| C58 | H60 | 1.098767 |
Solvation input
| CPCM Dielectric | -0.09674406Eh |
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 | -2022.70420943 | Eh |
| Nuclear Repulsion | 5109.74107166 | Eh |
| Electronic Energy | -7132.44528110 | Eh |
| One Electron Energy | -12956.88903243 | Eh |
| Two Electron Energy | 5824.44375133 | Eh |
| Potential Energy | -3999.03603845 | Eh |
| Kinetic Energy | 1976.33182902 | Eh |
| Virial Ratio | 2.02346386 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -119.98736 | 114.50201 | -5.48535 |
| y | -133.96960 | 126.13695 | -7.83265 |
| z | 0.58903 | -0.08987 | 0.49916 |
| μ [Debye] | 24.33878 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2022.70420943 | Eh |
| Dispersion correction | -0.09169292 | Eh |
| Final Single Point Energy | -2022.79590235 | Eh |
| CPCM Dielectric | -0.09674406 | Eh |
| Nuclear Repulsion | 5109.74107166 | Eh |
| Zero point vibrational energy | 0.43162776 | Eh |
| Total enthalpy | -2022.32326361 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06835428 | Eh |
| Rotational entropy | 0.01775609 | Eh |
| Translational entropy | 0.02165006 | Eh |
| Final entropy | 0.10776043 | Eh |
| Final Gibbs free energy | -2022.43102404 | Eh |
Report data
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