GENERAL INFO
| Title: | Y_position,_F_group,_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445907 |
| 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 | F54 | 1.339987 |
| C1 | C3 | 1.416545 |
| C1 | C2 | 1.388738 |
| C2 | H11 | 1.094469 |
| C2 | C4 | 1.413326 |
| C3 | C7 | 1.435868 |
| C3 | C5 | 1.424694 |
| C4 | N6 | 1.338865 |
| C4 | C19 | 1.512528 |
| C5 | N6 | 1.348043 |
| C5 | C10 | 1.445576 |
| N6 | Lu41 | 2.474557 |
| C7 | H12 | 1.096916 |
| C7 | C8 | 1.377011 |
| C8 | H13 | 1.096914 |
| C8 | C9 | 1.435585 |
| C9 | C10 | 1.424786 |
| C9 | C14 | 1.416733 |
| C10 | N15 | 1.345540 |
| C14 | F55 | 1.340882 |
| C14 | C17 | 1.388434 |
| N15 | C16 | 1.336547 |
| N15 | Lu41 | 2.515112 |
| C16 | C21 | 1.512438 |
| C16 | C17 | 1.415143 |
| C17 | H18 | 1.094107 |
| C19 | N23 | 1.339446 |
| C19 | O20 | 1.266205 |
| O20 | Lu41 | 2.368833 |
| C21 | O22 | 1.265950 |
| C21 | N24 | 1.340733 |
| O22 | Lu41 | 2.358553 |
| N23 | C29 | 1.462300 |
| N23 | C25 | 1.462266 |
| N24 | C37 | 1.462900 |
| N24 | C33 | 1.462344 |
| C25 | H28 | 1.104069 |
| C25 | H26 | 1.107244 |
| C25 | H27 | 1.100294 |
| C29 | H32 | 1.107647 |
| C29 | H31 | 1.103800 |
| C29 | H30 | 1.100253 |
| C33 | H34 | 1.100532 |
| C33 | H36 | 1.103851 |
| C33 | H35 | 1.107290 |
| C37 | H40 | 1.100167 |
| C37 | H39 | 1.104041 |
| C37 | H38 | 1.107596 |
| Lu41 | O49 | 2.539581 |
| Lu41 | O53 | 2.462251 |
| Lu41 | O52 | 2.512733 |
| Lu41 | O48 | 2.459512 |
| Lu41 | O45 | 2.465025 |
| Lu41 | O44 | 2.458192 |
| N42 | O45 | 1.278536 |
| N42 | O43 | 1.232050 |
| N42 | O44 | 1.277533 |
| N46 | O47 | 1.233242 |
| N46 | O49 | 1.273104 |
| N46 | O48 | 1.281119 |
| N50 | O53 | 1.279302 |
| N50 | O52 | 1.275321 |
| N50 | O51 | 1.233620 |
Solvation input
| CPCM Dielectric | -0.08984987Eh |
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 | -2142.39997725 | Eh |
| Nuclear Repulsion | 5127.92362428 | Eh |
| Electronic Energy | -7270.32360153 | Eh |
| One Electron Energy | -13162.66681019 | Eh |
| Two Electron Energy | 5892.34320866 | Eh |
| Potential Energy | -4238.30421983 | Eh |
| Kinetic Energy | 2095.90424258 | Eh |
| Virial Ratio | 2.02218409 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.71992 | 7.40470 | 0.68478 |
| y | -132.25148 | 124.93103 | -7.32045 |
| z | -40.43533 | 38.61539 | -1.81994 |
| μ [Debye] | 19.25235 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2142.39997725 | Eh |
| Dispersion correction | -0.08369134 | Eh |
| Final Single Point Energy | -2142.48366859 | Eh |
| CPCM Dielectric | -0.08984987 | Eh |
| Nuclear Repulsion | 5127.92362428 | Eh |
| Zero point vibrational energy | 0.36175169 | Eh |
| Total enthalpy | -2142.0823674 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06582644 | Eh |
| Rotational entropy | 0.01776967 | Eh |
| Translational entropy | 0.02166575 | Eh |
| Final entropy | 0.10526186 | Eh |
| Final Gibbs free energy | -2142.18762927 | Eh |
Report data
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