GENERAL INFO
| Title: | X_position,_F_group,_Eu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438718 |
| 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 | H53 | 1.097057 |
| C1 | C3 | 1.415504 |
| C1 | C2 | 1.390873 |
| C2 | H11 | 1.095104 |
| C2 | C4 | 1.415617 |
| C3 | C5 | 1.427118 |
| C3 | C7 | 1.433485 |
| C4 | N6 | 1.339091 |
| C4 | C17 | 1.510128 |
| C5 | N6 | 1.346885 |
| C5 | C10 | 1.448184 |
| N6 | Eu39 | 2.591062 |
| C7 | C8 | 1.378258 |
| C7 | F55 | 1.341790 |
| C8 | F54 | 1.341895 |
| C8 | C9 | 1.433029 |
| C9 | C10 | 1.427147 |
| C9 | C12 | 1.415614 |
| C10 | N13 | 1.344470 |
| C12 | C15 | 1.390807 |
| C12 | H52 | 1.097074 |
| N13 | C14 | 1.337408 |
| N13 | Eu39 | 2.625889 |
| C14 | C19 | 1.510356 |
| C14 | C15 | 1.417100 |
| C15 | H16 | 1.094462 |
| C17 | N21 | 1.339743 |
| C17 | O18 | 1.266564 |
| O18 | Eu39 | 2.464980 |
| C19 | N22 | 1.341140 |
| C19 | O20 | 1.266843 |
| O20 | Eu39 | 2.446781 |
| N21 | C27 | 1.461887 |
| N21 | C23 | 1.462253 |
| N22 | C35 | 1.462562 |
| N22 | C31 | 1.462566 |
| C23 | H24 | 1.106897 |
| C23 | H25 | 1.100280 |
| C23 | H26 | 1.104582 |
| C27 | H29 | 1.103886 |
| C27 | H30 | 1.107705 |
| C27 | H28 | 1.100276 |
| C31 | H34 | 1.104313 |
| C31 | H32 | 1.100402 |
| C31 | H33 | 1.106970 |
| C35 | H37 | 1.104165 |
| C35 | H36 | 1.107598 |
| C35 | H38 | 1.100114 |
| Eu39 | N48 | 3.005742 |
| Eu39 | O51 | 2.575740 |
| Eu39 | O50 | 2.569311 |
| Eu39 | O43 | 2.547615 |
| Eu39 | O42 | 2.537299 |
| Eu39 | N40 | 2.973371 |
| Eu39 | O46 | 2.546758 |
| Eu39 | O47 | 2.574608 |
| Eu39 | N44 | 2.992913 |
| N40 | O41 | 1.231156 |
| N40 | O43 | 1.279143 |
| N40 | O42 | 1.280488 |
| N44 | O46 | 1.280645 |
| N44 | O47 | 1.276734 |
| N44 | O45 | 1.232186 |
| N48 | O49 | 1.233729 |
| N48 | O50 | 1.278942 |
| N48 | O51 | 1.277240 |
Solvation input
| CPCM Dielectric | -0.09006143Eh |
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 | -2137.71862534 | Eh |
| Nuclear Repulsion | 5053.53688333 | Eh |
| Electronic Energy | -7191.25550868 | Eh |
| One Electron Energy | -13006.02492696 | Eh |
| Two Electron Energy | 5814.76941828 | Eh |
| Potential Energy | -4231.19957364 | Eh |
| Kinetic Energy | 2093.48094829 | Eh |
| Virial Ratio | 2.02113116 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -101.06312 | 95.69768 | -5.36544 |
| y | -86.43104 | 80.68541 | -5.74562 |
| z | 0.58418 | -0.04294 | 0.54124 |
| μ [Debye] | 20.02915 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.71862534 | Eh |
| Dispersion correction | -0.08248088 | Eh |
| Final Single Point Energy | -2137.80110622 | Eh |
| CPCM Dielectric | -0.09006143 | Eh |
| Nuclear Repulsion | 5053.53688333 | Eh |
| Zero point vibrational energy | 0.36068945 | Eh |
| Total enthalpy | -2137.40026952 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06750583 | Eh |
| Rotational entropy | 0.01782544 | Eh |
| Translational entropy | 0.02161971 | Eh |
| Final entropy | 0.10695099 | Eh |
| Final Gibbs free energy | -2137.50722051 | Eh |
Report data
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