GENERAL INFO
| Title: | X_position,_F_group,_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445997 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H16F2LuN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.415568 |
| C1 | H53 | 1.097106 |
| C1 | C2 | 1.391997 |
| C2 | C4 | 1.416237 |
| C2 | H11 | 1.094504 |
| C3 | C7 | 1.434152 |
| C3 | C5 | 1.425337 |
| C4 | C17 | 1.510568 |
| C4 | N6 | 1.338799 |
| C5 | C10 | 1.445748 |
| C5 | N6 | 1.345365 |
| N6 | Lu39 | 2.476746 |
| C7 | C8 | 1.379432 |
| C7 | F55 | 1.341644 |
| C8 | F54 | 1.341765 |
| C8 | C9 | 1.433661 |
| C9 | C10 | 1.425404 |
| C9 | C12 | 1.415670 |
| C10 | N13 | 1.342855 |
| C12 | C15 | 1.391967 |
| C12 | H52 | 1.097103 |
| N13 | C14 | 1.337017 |
| N13 | Lu39 | 2.514979 |
| C14 | C19 | 1.511430 |
| C14 | C15 | 1.417786 |
| C15 | H16 | 1.093761 |
| C17 | N21 | 1.339760 |
| C17 | O18 | 1.267041 |
| O18 | Lu39 | 2.370970 |
| C19 | N22 | 1.341069 |
| C19 | O20 | 1.266949 |
| O20 | Lu39 | 2.354941 |
| N21 | C27 | 1.462066 |
| N21 | C23 | 1.462059 |
| N22 | C31 | 1.462516 |
| N22 | C35 | 1.462745 |
| C23 | H25 | 1.100354 |
| C23 | H26 | 1.104419 |
| C23 | H24 | 1.107003 |
| C27 | H29 | 1.103848 |
| C27 | H30 | 1.107696 |
| C27 | H28 | 1.100252 |
| C31 | H33 | 1.107163 |
| C31 | H34 | 1.103940 |
| C31 | H32 | 1.100626 |
| C35 | H36 | 1.107549 |
| C35 | H38 | 1.100050 |
| C35 | H37 | 1.104367 |
| Lu39 | O51 | 2.455984 |
| Lu39 | O50 | 2.514296 |
| Lu39 | O43 | 2.464695 |
| Lu39 | O42 | 2.459482 |
| Lu39 | O47 | 2.533788 |
| Lu39 | O46 | 2.467371 |
| N40 | O41 | 1.232047 |
| N40 | O43 | 1.278786 |
| N40 | O42 | 1.277324 |
| N44 | O45 | 1.233065 |
| N44 | O47 | 1.273683 |
| N44 | O46 | 1.280626 |
| N48 | O49 | 1.233348 |
| N48 | O50 | 1.275245 |
| N48 | O51 | 1.279808 |
Solvation input
| CPCM Dielectric | -0.09046143Eh |
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 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2142.39163436 | Eh |
| Nuclear Repulsion | 5124.23485730 | Eh |
| Electronic Energy | -7266.62649165 | Eh |
| One Electron Energy | -13155.36126994 | Eh |
| Two Electron Energy | 5888.73477829 | Eh |
| Potential Energy | -4238.27677619 | Eh |
| Kinetic Energy | 2095.88514183 | Eh |
| Virial Ratio | 2.02218943 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -100.29455 | 95.98693 | -4.30762 |
| y | -100.74718 | 94.91844 | -5.82875 |
| z | 0.40289 | 0.12442 | 0.52730 |
| μ [Debye] | 18.47100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2142.39163436 | Eh |
| Dispersion correction | -0.08377622 | Eh |
| Final Single Point Energy | -2142.47541058 | Eh |
| CPCM Dielectric | -0.09046143 | Eh |
| Nuclear Repulsion | 5124.2348573 | Eh |
| Zero point vibrational energy | 0.36178371 | Eh |
| Total enthalpy | -2142.07400929 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06587262 | Eh |
| Rotational entropy | 0.01778469 | Eh |
| Translational entropy | 0.02166575 | Eh |
| Final entropy | 0.10532305 | Eh |
| Final Gibbs free energy | -2142.17933235 | Eh |
Report data
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