GENERAL INFO
| Title: | tetra-F_Dy_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467181 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H14DyF4N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.419191 |
| C1 | F51 | 1.336453 |
| C1 | C2 | 1.387314 |
| C2 | H55 | 1.095474 |
| C2 | C4 | 1.410869 |
| C3 | C5 | 1.429420 |
| C3 | C7 | 1.431968 |
| C4 | N6 | 1.338351 |
| C4 | C15 | 1.510785 |
| C5 | C10 | 1.449521 |
| C5 | N6 | 1.346874 |
| N6 | Dy37 | 2.554269 |
| C7 | C8 | 1.380908 |
| C7 | F53 | 1.338400 |
| C8 | F52 | 1.338708 |
| C8 | C9 | 1.431191 |
| C9 | C11 | 1.418816 |
| C9 | C10 | 1.429386 |
| C10 | N12 | 1.344275 |
| C11 | F50 | 1.337384 |
| C11 | C14 | 1.386992 |
| N12 | C13 | 1.336396 |
| N12 | Dy37 | 2.599615 |
| C13 | C17 | 1.511248 |
| C13 | C14 | 1.412959 |
| C14 | H54 | 1.094394 |
| C15 | N19 | 1.338190 |
| C15 | O16 | 1.265601 |
| O16 | Dy37 | 2.425836 |
| C17 | O18 | 1.265737 |
| C17 | N20 | 1.340272 |
| O18 | Dy37 | 2.403317 |
| N19 | C25 | 1.462018 |
| N19 | C21 | 1.462242 |
| N20 | C29 | 1.462746 |
| N20 | C33 | 1.462729 |
| C21 | H24 | 1.104587 |
| C21 | H22 | 1.106816 |
| C21 | H23 | 1.100240 |
| C25 | H28 | 1.107573 |
| C25 | H27 | 1.103810 |
| C25 | H26 | 1.100309 |
| C29 | H32 | 1.103927 |
| C29 | H30 | 1.100575 |
| C29 | H31 | 1.107092 |
| C33 | H35 | 1.104321 |
| C33 | H36 | 1.099893 |
| C33 | H34 | 1.107433 |
| Dy37 | O45 | 2.543032 |
| Dy37 | O49 | 2.534790 |
| Dy37 | O48 | 2.536603 |
| Dy37 | O44 | 2.506656 |
| Dy37 | O41 | 2.509038 |
| Dy37 | O40 | 2.495992 |
| N38 | O41 | 1.279370 |
| N38 | O39 | 1.230725 |
| N38 | O40 | 1.279804 |
| N42 | O45 | 1.276180 |
| N42 | O43 | 1.231509 |
| N42 | O44 | 1.281030 |
| N46 | O49 | 1.276945 |
| N46 | O48 | 1.278696 |
| N46 | O47 | 1.233522 |
Solvation input
| CPCM Dielectric | -0.08759701Eh |
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 |
| Dy | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2337.63934107 | Eh |
| Nuclear Repulsion | 5547.98434994 | Eh |
| Electronic Energy | -7885.62369102 | Eh |
| One Electron Energy | -14271.08928210 | Eh |
| Two Electron Energy | 6385.46559108 | Eh |
| Potential Energy | -4628.94958578 | Eh |
| Kinetic Energy | 2291.31024470 | Eh |
| Virial Ratio | 2.02021948 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.12805 | 14.92467 | -0.20338 |
| y | -142.23798 | 135.92470 | -6.31328 |
| z | -42.28642 | 40.94152 | -1.34491 |
| μ [Debye] | 16.41530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2337.63934107 | Eh |
| Dispersion correction | -0.08416441 | Eh |
| Final Single Point Energy | -2337.72350548 | Eh |
| CPCM Dielectric | -0.08759701 | Eh |
| Nuclear Repulsion | 5547.98434994 | Eh |
| Zero point vibrational energy | 0.34473082 | Eh |
| Total enthalpy | -2337.33701305 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07008613 | Eh |
| Rotational entropy | 0.01797559 | Eh |
| Translational entropy | 0.02171131 | Eh |
| Final entropy | 0.10977302 | Eh |
| Final Gibbs free energy | -2337.44678607 | Eh |
Report data
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