GENERAL INFO
| Title: | Y_position,_F_group,_Eu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445915 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H16EuF2N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416850 |
| C1 | F54 | 1.339921 |
| C1 | C2 | 1.387768 |
| C2 | H11 | 1.095495 |
| C2 | C4 | 1.412578 |
| C3 | C5 | 1.426424 |
| C3 | C7 | 1.435142 |
| C4 | N6 | 1.338823 |
| C4 | C19 | 1.511528 |
| C5 | C10 | 1.447791 |
| C5 | N6 | 1.349318 |
| N6 | Eu41 | 2.582104 |
| C7 | C8 | 1.376191 |
| C7 | H12 | 1.096903 |
| C8 | H13 | 1.096886 |
| C8 | C9 | 1.434849 |
| C9 | C14 | 1.416505 |
| C9 | C10 | 1.426466 |
| C10 | N15 | 1.347328 |
| C14 | F55 | 1.340809 |
| C14 | C17 | 1.387260 |
| N15 | Eu41 | 2.624185 |
| N15 | C16 | 1.337277 |
| C16 | C21 | 1.512037 |
| C16 | C17 | 1.414739 |
| C17 | H18 | 1.094355 |
| C19 | N23 | 1.339040 |
| C19 | O20 | 1.265774 |
| O20 | Eu41 | 2.469403 |
| C21 | O22 | 1.266000 |
| C21 | N24 | 1.341123 |
| O22 | Eu41 | 2.446587 |
| N23 | C29 | 1.461809 |
| N23 | C25 | 1.462179 |
| N24 | C33 | 1.462713 |
| N24 | C37 | 1.462554 |
| C25 | H28 | 1.104682 |
| C25 | H26 | 1.106868 |
| C25 | H27 | 1.100265 |
| C29 | H32 | 1.107641 |
| C29 | H31 | 1.103954 |
| C29 | H30 | 1.100263 |
| C33 | H35 | 1.107103 |
| C33 | H36 | 1.104048 |
| C33 | H34 | 1.100527 |
| C37 | H39 | 1.104308 |
| C37 | H40 | 1.099992 |
| C37 | H38 | 1.107543 |
| Eu41 | O45 | 2.548841 |
| Eu41 | O44 | 2.537514 |
| Eu41 | N42 | 2.974362 |
| Eu41 | N50 | 3.007149 |
| Eu41 | O53 | 2.578310 |
| Eu41 | O52 | 2.570858 |
| Eu41 | O48 | 2.546261 |
| Eu41 | N46 | 2.994238 |
| Eu41 | O49 | 2.576717 |
| N42 | O45 | 1.279210 |
| N42 | O43 | 1.231195 |
| N42 | O44 | 1.280256 |
| N46 | O49 | 1.276500 |
| N46 | O47 | 1.232243 |
| N46 | O48 | 1.280615 |
| N50 | O53 | 1.276820 |
| N50 | O52 | 1.279074 |
| N50 | O51 | 1.234023 |
Solvation input
| CPCM Dielectric | -0.08949502Eh |
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 |
| Eu | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2137.72700500 | Eh |
| Nuclear Repulsion | 5058.38357005 | Eh |
| Electronic Energy | -7196.11057505 | Eh |
| One Electron Energy | -13015.65647624 | Eh |
| Two Electron Energy | 5819.54590119 | Eh |
| Potential Energy | -4231.22596497 | Eh |
| Kinetic Energy | 2093.49895996 | Eh |
| Virial Ratio | 2.02112638 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.34181 | 17.18056 | -0.16125 |
| y | -123.73158 | 115.76095 | -7.97062 |
| z | -36.73076 | 34.90813 | -1.82263 |
| μ [Debye] | 20.78669 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.727005 | Eh |
| Dispersion correction | -0.08244047 | Eh |
| Final Single Point Energy | -2137.80944548 | Eh |
| CPCM Dielectric | -0.08949502 | Eh |
| Nuclear Repulsion | 5058.38357005 | Eh |
| Zero point vibrational energy | 0.36091082 | Eh |
| Total enthalpy | -2137.40860905 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06678249 | Eh |
| Rotational entropy | 0.01781109 | Eh |
| Translational entropy | 0.02161971 | Eh |
| Final entropy | 0.10621329 | Eh |
| Final Gibbs free energy | -2137.51482233 | Eh |
Report data
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