GENERAL INFO
| Title: | X_position,_CF3_group,_Eu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438687 |
| 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 | C2 | 1.389157 |
| C1 | H53 | 1.094610 |
| C1 | C3 | 1.421381 |
| C2 | H11 | 1.095153 |
| C2 | C4 | 1.412419 |
| C3 | C7 | 1.452236 |
| C3 | C5 | 1.424141 |
| C4 | C17 | 1.511322 |
| C4 | N6 | 1.337352 |
| C5 | C10 | 1.446482 |
| C5 | N6 | 1.349246 |
| N6 | Eu39 | 2.588191 |
| C7 | C58 | 1.532847 |
| C7 | C8 | 1.390577 |
| C8 | C54 | 1.531195 |
| C8 | C9 | 1.452812 |
| C9 | C12 | 1.421810 |
| C9 | C10 | 1.425978 |
| C10 | N13 | 1.346745 |
| C12 | H52 | 1.093833 |
| C12 | C15 | 1.389281 |
| N13 | C14 | 1.335717 |
| N13 | Eu39 | 2.628408 |
| C14 | C19 | 1.511446 |
| C14 | C15 | 1.413097 |
| C15 | H16 | 1.094371 |
| C17 | N21 | 1.338903 |
| C17 | O18 | 1.266108 |
| O18 | Eu39 | 2.460659 |
| C19 | N22 | 1.339841 |
| C19 | O20 | 1.266320 |
| O20 | Eu39 | 2.439922 |
| N21 | C27 | 1.461919 |
| N21 | C23 | 1.462511 |
| N22 | C31 | 1.462861 |
| N22 | C35 | 1.462694 |
| C23 | H26 | 1.104489 |
| C23 | H25 | 1.100229 |
| C23 | H24 | 1.106768 |
| C27 | H29 | 1.103912 |
| C27 | H28 | 1.100168 |
| C27 | H30 | 1.107607 |
| C31 | H33 | 1.106893 |
| C31 | H34 | 1.104230 |
| C31 | H32 | 1.100337 |
| C35 | H37 | 1.104188 |
| C35 | H36 | 1.107453 |
| C35 | H38 | 1.100051 |
| Eu39 | N48 | 3.002318 |
| Eu39 | O46 | 2.546503 |
| Eu39 | O51 | 2.567828 |
| Eu39 | O50 | 2.570942 |
| Eu39 | N40 | 2.973643 |
| Eu39 | O42 | 2.536935 |
| Eu39 | O43 | 2.548412 |
| Eu39 | N44 | 2.993140 |
| Eu39 | O47 | 2.574820 |
| N40 | O41 | 1.231129 |
| N40 | O42 | 1.280400 |
| N40 | O43 | 1.279192 |
| N44 | O47 | 1.276511 |
| N44 | O45 | 1.231949 |
| N44 | O46 | 1.281017 |
| N48 | O49 | 1.233395 |
| N48 | O50 | 1.278626 |
| N48 | O51 | 1.277943 |
| C54 | F56 | 1.349011 |
| C54 | F55 | 1.357956 |
| C54 | F57 | 1.362210 |
| C58 | F60 | 1.356417 |
| C58 | F59 | 1.360402 |
| C58 | F61 | 1.352812 |
Solvation input
| CPCM Dielectric | -0.09022257Eh |
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 | -2612.53609450 | Eh |
| Nuclear Repulsion | 6459.66864412 | Eh |
| Electronic Energy | -9072.20473862 | Eh |
| One Electron Energy | -16469.99402785 | Eh |
| Two Electron Energy | 7397.78928923 | Eh |
| Potential Energy | -5177.45190476 | Eh |
| Kinetic Energy | 2564.91581026 | Eh |
| Virial Ratio | 2.01856602 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -140.97899 | 136.39410 | -4.58489 |
| y | -142.38205 | 137.45754 | -4.92451 |
| z | 0.34312 | 0.19529 | 0.53841 |
| μ [Debye] | 17.15702 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2612.5360945 | Eh |
| Dispersion correction | -0.09242036 | Eh |
| Final Single Point Energy | -2612.62851486 | Eh |
| CPCM Dielectric | -0.09022257 | Eh |
| Nuclear Repulsion | 6459.66864412 | Eh |
| Zero point vibrational energy | 0.38415955 | Eh |
| Total enthalpy | -2612.19862675 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07782616 | Eh |
| Rotational entropy | 0.01831762 | Eh |
| Translational entropy | 0.02180979 | Eh |
| Final entropy | 0.11795358 | Eh |
| Final Gibbs free energy | -2612.31658033 | Eh |
Report data
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