GENERAL INFO
| Title: | Y_position,_CF3_group,_Eu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445900 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16EuF6N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.426279 |
| C1 | C54 | 1.519021 |
| C1 | C2 | 1.389851 |
| C2 | C4 | 1.413565 |
| C2 | H11 | 1.094078 |
| C3 | C7 | 1.437247 |
| C3 | C5 | 1.428529 |
| C4 | N6 | 1.335373 |
| C4 | C19 | 1.510481 |
| C5 | C10 | 1.450728 |
| C5 | N6 | 1.348994 |
| N6 | Eu41 | 2.597735 |
| C7 | C8 | 1.375342 |
| C7 | H12 | 1.095424 |
| C8 | H13 | 1.095438 |
| C8 | C9 | 1.436931 |
| C9 | C14 | 1.426209 |
| C9 | C10 | 1.428074 |
| C10 | N15 | 1.347092 |
| C14 | C17 | 1.389646 |
| C14 | C58 | 1.518486 |
| N15 | Eu41 | 2.639090 |
| N15 | C16 | 1.333915 |
| C16 | C21 | 1.510876 |
| C16 | C17 | 1.415334 |
| C17 | H18 | 1.093053 |
| C19 | N23 | 1.338372 |
| C19 | O20 | 1.265745 |
| O20 | Eu41 | 2.461148 |
| C21 | O22 | 1.265837 |
| C21 | N24 | 1.340385 |
| O22 | Eu41 | 2.439112 |
| N23 | C29 | 1.461821 |
| N23 | C25 | 1.462527 |
| N24 | C37 | 1.462479 |
| N24 | C33 | 1.463124 |
| C25 | H26 | 1.106785 |
| C25 | H28 | 1.104582 |
| C25 | H27 | 1.100472 |
| C29 | H31 | 1.103881 |
| C29 | H32 | 1.107569 |
| C29 | H30 | 1.100246 |
| C33 | H36 | 1.104009 |
| C33 | H34 | 1.100621 |
| C33 | H35 | 1.106983 |
| C37 | H38 | 1.107470 |
| C37 | H39 | 1.104270 |
| C37 | H40 | 1.100002 |
| Eu41 | O44 | 2.532731 |
| Eu41 | N42 | 2.969918 |
| Eu41 | O45 | 2.545082 |
| Eu41 | N46 | 2.990692 |
| Eu41 | N50 | 3.000862 |
| Eu41 | O53 | 2.569149 |
| Eu41 | O52 | 2.567265 |
| Eu41 | O48 | 2.541954 |
| Eu41 | O49 | 2.573783 |
| N42 | O44 | 1.280502 |
| N42 | O43 | 1.230498 |
| N42 | O45 | 1.279756 |
| N46 | O48 | 1.281189 |
| N46 | O49 | 1.277007 |
| N46 | O47 | 1.231308 |
| N50 | O53 | 1.277564 |
| N50 | O52 | 1.279169 |
| N50 | O51 | 1.233310 |
| C54 | F55 | 1.350325 |
| C54 | F56 | 1.360001 |
| C54 | F57 | 1.360706 |
| C58 | F59 | 1.350810 |
| C58 | F61 | 1.360114 |
| C58 | F60 | 1.360844 |
Solvation input
| CPCM Dielectric | -0.08681329Eh |
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 | -2612.55401342 | Eh |
| Nuclear Repulsion | 6414.66204882 | Eh |
| Electronic Energy | -9027.21606223 | Eh |
| One Electron Energy | -16379.24095221 | Eh |
| Two Electron Energy | 7352.02488998 | Eh |
| Potential Energy | -5177.50299762 | Eh |
| Kinetic Energy | 2564.94898420 | Eh |
| Virial Ratio | 2.01855983 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.58488 | 13.09494 | -0.48994 |
| y | -177.06872 | 170.25147 | -6.81725 |
| z | -52.92135 | 51.45254 | -1.46880 |
| μ [Debye] | 17.76939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2612.55401342 | Eh |
| Dispersion correction | -0.09184034 | Eh |
| Final Single Point Energy | -2612.64585376 | Eh |
| CPCM Dielectric | -0.08681329 | Eh |
| Nuclear Repulsion | 6414.66204882 | Eh |
| Zero point vibrational energy | 0.38463078 | Eh |
| Total enthalpy | -2612.21548423 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07778568 | Eh |
| Rotational entropy | 0.01834371 | Eh |
| Translational entropy | 0.02180979 | Eh |
| Final entropy | 0.11793918 | Eh |
| Final Gibbs free energy | -2612.33342342 | Eh |
Report data
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