GENERAL INFO
| Title: | tetra-F_Eu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467223 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H14EuF4N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.419311 |
| C1 | F51 | 1.336420 |
| C1 | C2 | 1.386944 |
| C2 | H55 | 1.095564 |
| C2 | C4 | 1.410697 |
| C3 | C5 | 1.430056 |
| C3 | C7 | 1.431732 |
| C4 | N6 | 1.338340 |
| C4 | C15 | 1.511173 |
| C5 | C10 | 1.450793 |
| C5 | N6 | 1.347337 |
| N6 | Eu37 | 2.594114 |
| C7 | C8 | 1.380498 |
| C7 | F53 | 1.338390 |
| C8 | F52 | 1.338717 |
| C8 | C9 | 1.431034 |
| C9 | C11 | 1.418882 |
| C9 | C10 | 1.429973 |
| C10 | N12 | 1.345190 |
| C11 | F50 | 1.337320 |
| C11 | C14 | 1.386508 |
| N12 | Eu37 | 2.637189 |
| N12 | C13 | 1.336742 |
| C13 | C17 | 1.511503 |
| C13 | C14 | 1.412813 |
| C14 | H54 | 1.094531 |
| C15 | N19 | 1.338266 |
| C15 | O16 | 1.265621 |
| O16 | Eu37 | 2.462585 |
| C17 | O18 | 1.265700 |
| C17 | N20 | 1.340470 |
| O18 | Eu37 | 2.439171 |
| N19 | C25 | 1.461987 |
| N19 | C21 | 1.462302 |
| N20 | C29 | 1.462866 |
| N20 | C33 | 1.462628 |
| C21 | H24 | 1.104638 |
| C21 | H22 | 1.106821 |
| C21 | H23 | 1.100332 |
| C25 | H28 | 1.107547 |
| C25 | H27 | 1.103920 |
| C25 | H26 | 1.100221 |
| C29 | H31 | 1.107048 |
| C29 | H32 | 1.104016 |
| C29 | H30 | 1.100556 |
| C33 | H35 | 1.104331 |
| C33 | H36 | 1.099939 |
| C33 | H34 | 1.107452 |
| Eu37 | O41 | 2.546234 |
| Eu37 | O40 | 2.534689 |
| Eu37 | N38 | 2.971610 |
| Eu37 | N46 | 3.002050 |
| Eu37 | O49 | 2.570834 |
| Eu37 | O48 | 2.567539 |
| Eu37 | O44 | 2.544195 |
| Eu37 | N42 | 2.991310 |
| Eu37 | O45 | 2.572840 |
| N38 | O41 | 1.279391 |
| N38 | O39 | 1.230768 |
| N38 | O40 | 1.280544 |
| N42 | O45 | 1.276830 |
| N42 | O43 | 1.231582 |
| N42 | O44 | 1.281015 |
| N46 | O49 | 1.277389 |
| N46 | O48 | 1.279235 |
| N46 | O47 | 1.233380 |
Solvation input
| CPCM Dielectric | -0.08777627Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
| Eu | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2335.87611190 | Eh |
| Nuclear Repulsion | 5519.93160452 | Eh |
| Electronic Energy | -7855.80771642 | Eh |
| One Electron Energy | -14211.95533620 | Eh |
| Two Electron Energy | 6356.14761979 | Eh |
| Potential Energy | -4626.30808525 | Eh |
| Kinetic Energy | 2290.43197335 | Eh |
| Virial Ratio | 2.01984086 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.07420 | 17.64853 | -0.42567 |
| y | -135.00876 | 128.52081 | -6.48795 |
| z | -39.82661 | 38.46304 | -1.36357 |
| μ [Debye] | 16.88603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2335.8761119 | Eh |
| Dispersion correction | -0.08304738 | Eh |
| Final Single Point Energy | -2335.95915927 | Eh |
| CPCM Dielectric | -0.08777627 | Eh |
| Nuclear Repulsion | 5519.93160452 | Eh |
| Zero point vibrational energy | 0.34442948 | Eh |
| Total enthalpy | -2335.572825 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07050425 | Eh |
| Rotational entropy | 0.01798956 | Eh |
| Translational entropy | 0.02169107 | Eh |
| Final entropy | 0.11018488 | Eh |
| Final Gibbs free energy | -2335.68300988 | Eh |
Report data
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