GENERAL INFO
| Title: | Y_position,_CF3_group,_Dy_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438236 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16DyF6N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.426185 |
| C1 | C54 | 1.518949 |
| C1 | C2 | 1.390345 |
| C2 | C4 | 1.413608 |
| C2 | H11 | 1.093960 |
| C3 | C5 | 1.427899 |
| C3 | C7 | 1.437581 |
| C4 | N6 | 1.335361 |
| C4 | C19 | 1.510176 |
| C5 | C10 | 1.449589 |
| C5 | N6 | 1.348503 |
| N6 | Dy41 | 2.556302 |
| C7 | C8 | 1.375750 |
| C7 | H12 | 1.095463 |
| C8 | H13 | 1.095482 |
| C8 | C9 | 1.437166 |
| C9 | C14 | 1.426222 |
| C9 | C10 | 1.427405 |
| C10 | N15 | 1.346251 |
| C14 | C17 | 1.390150 |
| C14 | C58 | 1.518393 |
| N15 | C16 | 1.333576 |
| N15 | Dy41 | 2.600585 |
| C16 | C21 | 1.510651 |
| C16 | C17 | 1.415458 |
| C17 | H18 | 1.092882 |
| C19 | N23 | 1.338230 |
| C19 | O20 | 1.265755 |
| O20 | Dy41 | 2.425245 |
| C21 | O22 | 1.265787 |
| C21 | N24 | 1.340364 |
| O22 | Dy41 | 2.403456 |
| N23 | C29 | 1.461854 |
| N23 | C25 | 1.462410 |
| N24 | C33 | 1.462894 |
| N24 | C37 | 1.462570 |
| C25 | H26 | 1.106822 |
| C25 | H28 | 1.104524 |
| C25 | H27 | 1.100374 |
| C29 | H31 | 1.103815 |
| C29 | H32 | 1.107571 |
| C29 | H30 | 1.100317 |
| C33 | H35 | 1.107040 |
| C33 | H36 | 1.103969 |
| C33 | H34 | 1.100650 |
| C37 | H39 | 1.104254 |
| C37 | H40 | 1.099952 |
| C37 | H38 | 1.107462 |
| Dy41 | O53 | 2.529809 |
| Dy41 | O52 | 2.535046 |
| Dy41 | O48 | 2.505735 |
| Dy41 | O49 | 2.544858 |
| Dy41 | O44 | 2.494924 |
| Dy41 | O45 | 2.507791 |
| N42 | O44 | 1.279850 |
| N42 | O43 | 1.230487 |
| N42 | O45 | 1.279562 |
| N46 | O49 | 1.276442 |
| N46 | O47 | 1.231204 |
| N46 | O48 | 1.281124 |
| N50 | O53 | 1.277500 |
| N50 | O52 | 1.278682 |
| N50 | O51 | 1.233101 |
| C54 | F55 | 1.350359 |
| C54 | F56 | 1.360015 |
| C54 | F57 | 1.360666 |
| C58 | F59 | 1.350850 |
| C58 | F61 | 1.360128 |
| C58 | F60 | 1.360858 |
Solvation input
| CPCM Dielectric | -0.08661102Eh |
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 |
| Dy | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2614.31730112 | Eh |
| Nuclear Repulsion | 6443.97313684 | Eh |
| Electronic Energy | -9058.29043795 | Eh |
| One Electron Energy | -16440.91308298 | Eh |
| Two Electron Energy | 7382.62264503 | Eh |
| Potential Energy | -5180.14405026 | Eh |
| Kinetic Energy | 2565.82674915 | Eh |
| Virial Ratio | 2.01889861 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.91055 | 9.65015 | -0.26040 |
| y | -187.11620 | 180.48301 | -6.63319 |
| z | -56.22595 | 54.77892 | -1.44703 |
| μ [Debye] | 17.26944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2614.31730112 | Eh |
| Dispersion correction | -0.09295741 | Eh |
| Final Single Point Energy | -2614.41025853 | Eh |
| CPCM Dielectric | -0.08661102 | Eh |
| Nuclear Repulsion | 6443.97313684 | Eh |
| Zero point vibrational energy | 0.38489712 | Eh |
| Total enthalpy | -2613.97975483 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07743306 | Eh |
| Rotational entropy | 0.01833256 | Eh |
| Translational entropy | 0.02182841 | Eh |
| Final entropy | 0.11759403 | Eh |
| Final Gibbs free energy | -2614.09734886 | Eh |
Report data
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