GENERAL INFO
| Title: | tetra-F_Ce_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467218 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H14CeF4N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.419566 |
| C1 | F51 | 1.336526 |
| C1 | C2 | 1.386267 |
| C2 | C4 | 1.410505 |
| C2 | H55 | 1.095717 |
| C3 | C5 | 1.431226 |
| C3 | C7 | 1.431335 |
| C4 | N6 | 1.338072 |
| C4 | C15 | 1.511743 |
| C5 | N6 | 1.348300 |
| C5 | C10 | 1.452597 |
| N6 | Ce37 | 2.678885 |
| C7 | C8 | 1.379990 |
| C7 | F53 | 1.338466 |
| C8 | F52 | 1.338783 |
| C8 | C9 | 1.430780 |
| C9 | C11 | 1.419354 |
| C9 | C10 | 1.431126 |
| C10 | N12 | 1.346468 |
| C11 | F50 | 1.337244 |
| C11 | C14 | 1.385979 |
| N12 | C13 | 1.336705 |
| N12 | Ce37 | 2.713896 |
| C13 | C17 | 1.511629 |
| C13 | C14 | 1.412363 |
| C14 | H54 | 1.095259 |
| C15 | N19 | 1.338418 |
| C15 | O16 | 1.265377 |
| O16 | Ce37 | 2.537408 |
| C17 | O18 | 1.265565 |
| C17 | N20 | 1.340219 |
| O18 | Ce37 | 2.518022 |
| N19 | C25 | 1.461757 |
| N19 | C21 | 1.462192 |
| N20 | C33 | 1.462320 |
| N20 | C29 | 1.462889 |
| C21 | H24 | 1.104691 |
| C21 | H22 | 1.106793 |
| C21 | H23 | 1.100368 |
| C25 | H28 | 1.107540 |
| C25 | H27 | 1.104080 |
| C25 | H26 | 1.100175 |
| C29 | H31 | 1.106804 |
| C29 | H32 | 1.104475 |
| C29 | H30 | 1.100205 |
| C33 | H34 | 1.107490 |
| C33 | H35 | 1.104189 |
| C33 | H36 | 1.100186 |
| Ce37 | O40 | 2.617869 |
| Ce37 | O41 | 2.627452 |
| Ce37 | O49 | 2.645353 |
| Ce37 | O48 | 2.641993 |
| Ce37 | O44 | 2.624691 |
| Ce37 | O45 | 2.647196 |
| N38 | O40 | 1.281222 |
| N38 | O41 | 1.279479 |
| N38 | O39 | 1.231256 |
| N42 | O45 | 1.277103 |
| N42 | O43 | 1.232495 |
| N42 | O44 | 1.280816 |
| N46 | O49 | 1.278432 |
| N46 | O48 | 1.279402 |
| N46 | O47 | 1.233556 |
Solvation input
| CPCM Dielectric | -0.08735153Eh |
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 |
| Ce | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2332.80265401 | Eh |
| Nuclear Repulsion | 5466.64860367 | Eh |
| Electronic Energy | -7799.45125768 | Eh |
| One Electron Energy | -14100.03913918 | Eh |
| Two Electron Energy | 6300.58788150 | Eh |
| Potential Energy | -4621.60082222 | Eh |
| Kinetic Energy | 2288.79816822 | Eh |
| Virial Ratio | 2.01922602 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.95742 | 25.96467 | -0.99274 |
| y | -129.28525 | 122.55091 | -6.73435 |
| z | -37.80825 | 36.39278 | -1.41546 |
| μ [Debye] | 17.67245 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2332.80265401 | Eh |
| Dispersion correction | -0.08369392 | Eh |
| Final Single Point Energy | -2332.88634793 | Eh |
| CPCM Dielectric | -0.08735153 | Eh |
| Nuclear Repulsion | 5466.64860367 | Eh |
| Zero point vibrational energy | 0.34364781 | Eh |
| Total enthalpy | -2332.50034908 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07187047 | Eh |
| Rotational entropy | 0.01801803 | Eh |
| Translational entropy | 0.02166798 | Eh |
| Final entropy | 0.11155648 | Eh |
| Final Gibbs free energy | -2332.61190557 | Eh |
Report data
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