GENERAL INFO
| Title: | X_position,_CF3_group,_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438643 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6LuN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.390143 |
| C1 | H53 | 1.094667 |
| C1 | C3 | 1.421474 |
| C2 | H11 | 1.094605 |
| C2 | C4 | 1.413121 |
| C3 | C7 | 1.453027 |
| C3 | C5 | 1.422169 |
| C4 | C17 | 1.511359 |
| C4 | N6 | 1.337081 |
| C5 | C10 | 1.444095 |
| C5 | N6 | 1.348007 |
| N6 | Lu39 | 2.477186 |
| C7 | C58 | 1.532990 |
| C7 | C8 | 1.391427 |
| C8 | C54 | 1.531209 |
| C8 | C9 | 1.453644 |
| C9 | C12 | 1.421949 |
| C9 | C10 | 1.424374 |
| C10 | N13 | 1.345206 |
| C12 | H52 | 1.093808 |
| C12 | C15 | 1.390327 |
| N13 | C14 | 1.335301 |
| N13 | Lu39 | 2.519740 |
| C14 | C19 | 1.511920 |
| C14 | C15 | 1.413612 |
| C15 | H16 | 1.093764 |
| C17 | N21 | 1.338924 |
| C17 | O18 | 1.266421 |
| O18 | Lu39 | 2.364287 |
| C19 | O20 | 1.266292 |
| C19 | N22 | 1.339745 |
| O20 | Lu39 | 2.349259 |
| N21 | C23 | 1.462314 |
| N21 | C27 | 1.462180 |
| N22 | C35 | 1.462979 |
| N22 | C31 | 1.462772 |
| C23 | H24 | 1.106872 |
| C23 | H26 | 1.104341 |
| C23 | H25 | 1.100310 |
| C27 | H29 | 1.103838 |
| C27 | H28 | 1.100193 |
| C27 | H30 | 1.107599 |
| C31 | H33 | 1.107015 |
| C31 | H34 | 1.103900 |
| C31 | H32 | 1.100563 |
| C35 | H38 | 1.099996 |
| C35 | H37 | 1.104268 |
| C35 | H36 | 1.107451 |
| Lu39 | O51 | 2.454061 |
| Lu39 | O50 | 2.513271 |
| Lu39 | O42 | 2.458552 |
| Lu39 | O43 | 2.464475 |
| Lu39 | O47 | 2.534282 |
| Lu39 | O46 | 2.463253 |
| N40 | O41 | 1.231835 |
| N40 | O42 | 1.277346 |
| N40 | O43 | 1.278986 |
| N44 | O45 | 1.232590 |
| N44 | O46 | 1.281306 |
| N44 | O47 | 1.273635 |
| N48 | O49 | 1.233146 |
| N48 | O51 | 1.279972 |
| N48 | O50 | 1.275300 |
| C54 | F56 | 1.348742 |
| C54 | F55 | 1.358100 |
| C54 | F57 | 1.362203 |
| C58 | F60 | 1.356359 |
| C58 | F59 | 1.360112 |
| C58 | F61 | 1.353000 |
Solvation input
| CPCM Dielectric | -0.09052423Eh |
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 | -2617.20945580 | Eh |
| Nuclear Repulsion | 6533.55541257 | Eh |
| Electronic Energy | -9150.76486836 | Eh |
| One Electron Energy | -16625.77473231 | Eh |
| Two Electron Energy | 7475.00986395 | Eh |
| Potential Energy | -5184.53284971 | Eh |
| Kinetic Energy | 2567.32339391 | Eh |
| Virial Ratio | 2.01943116 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -148.76124 | 145.18925 | -3.57199 |
| y | -168.12892 | 163.11384 | -5.01508 |
| z | 0.40132 | 0.06162 | 0.46293 |
| μ [Debye] | 15.69433 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2617.2094558 | Eh |
| Dispersion correction | -0.09365682 | Eh |
| Final Single Point Energy | -2617.30311262 | Eh |
| CPCM Dielectric | -0.09052423 | Eh |
| Nuclear Repulsion | 6533.55541257 | Eh |
| Zero point vibrational energy | 0.38506714 | Eh |
| Total enthalpy | -2616.87273874 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07658233 | Eh |
| Rotational entropy | 0.01828943 | Eh |
| Translational entropy | 0.02185013 | Eh |
| Final entropy | 0.11672188 | Eh |
| Final Gibbs free energy | -2616.98946062 | Eh |
Report data
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