GENERAL INFO
| Title: | X_position,_CF3_group,_Dy_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445987 |
| 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 | C2 | 1.389577 |
| C1 | H53 | 1.094678 |
| C1 | C3 | 1.421396 |
| C2 | H11 | 1.094896 |
| C2 | C4 | 1.412742 |
| C3 | C7 | 1.452536 |
| C3 | C5 | 1.423276 |
| C4 | C17 | 1.511606 |
| C4 | N6 | 1.337321 |
| C5 | C10 | 1.445686 |
| C5 | N6 | 1.348785 |
| N6 | Dy39 | 2.538756 |
| C7 | C58 | 1.532908 |
| C7 | C8 | 1.390865 |
| C8 | C54 | 1.531173 |
| C8 | C9 | 1.453189 |
| C9 | C12 | 1.421840 |
| C9 | C10 | 1.425428 |
| C10 | N13 | 1.346178 |
| C12 | H52 | 1.093819 |
| C12 | C15 | 1.389711 |
| N13 | C14 | 1.335699 |
| N13 | Dy39 | 2.581720 |
| C14 | C19 | 1.511643 |
| C14 | C15 | 1.413273 |
| C15 | H16 | 1.094083 |
| C17 | O18 | 1.266335 |
| C17 | N21 | 1.338950 |
| O18 | Dy39 | 2.419916 |
| C19 | N22 | 1.339866 |
| C19 | O20 | 1.266346 |
| O20 | Dy39 | 2.401893 |
| N21 | C27 | 1.461996 |
| N21 | C23 | 1.462392 |
| N22 | C35 | 1.462961 |
| N22 | C31 | 1.462812 |
| C23 | H26 | 1.104420 |
| C23 | H25 | 1.100223 |
| C23 | H24 | 1.106841 |
| C27 | H29 | 1.103904 |
| C27 | H28 | 1.100129 |
| C27 | H30 | 1.107590 |
| C31 | H33 | 1.106901 |
| C31 | H34 | 1.104129 |
| C31 | H32 | 1.100400 |
| C35 | H37 | 1.104082 |
| C35 | H36 | 1.107477 |
| C35 | H38 | 1.100120 |
| Dy39 | O46 | 2.513496 |
| Dy39 | O51 | 2.520081 |
| Dy39 | O50 | 2.544962 |
| Dy39 | O42 | 2.501403 |
| Dy39 | O43 | 2.514293 |
| Dy39 | O47 | 2.553978 |
| N40 | O41 | 1.231466 |
| N40 | O42 | 1.279304 |
| N40 | O43 | 1.278900 |
| N44 | O46 | 1.280831 |
| N44 | O47 | 1.275522 |
| N44 | O45 | 1.232247 |
| N48 | O50 | 1.277422 |
| N48 | O49 | 1.233211 |
| N48 | O51 | 1.278835 |
| C54 | F56 | 1.348871 |
| C54 | F55 | 1.358031 |
| C54 | F57 | 1.362218 |
| C58 | F60 | 1.356347 |
| C58 | F59 | 1.360279 |
| C58 | F61 | 1.352914 |
Solvation input
| CPCM Dielectric | -0.09050399Eh |
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 | -2614.29936659 | Eh |
| Nuclear Repulsion | 6491.04217159 | Eh |
| Electronic Energy | -9105.34153818 | Eh |
| One Electron Energy | -16535.81480838 | Eh |
| Two Electron Energy | 7430.47327020 | Eh |
| Potential Energy | -5180.09014564 | Eh |
| Kinetic Energy | 2565.79077904 | Eh |
| Virial Ratio | 2.01890590 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -144.85884 | 140.77889 | -4.07995 |
| y | -155.13145 | 150.11894 | -5.01251 |
| z | 0.24969 | 0.28430 | 0.53399 |
| μ [Debye] | 16.48379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2614.29936659 | Eh |
| Dispersion correction | -0.09356943 | Eh |
| Final Single Point Energy | -2614.39293602 | Eh |
| CPCM Dielectric | -0.09050399 | Eh |
| Nuclear Repulsion | 6491.04217159 | Eh |
| Zero point vibrational energy | 0.38456511 | Eh |
| Total enthalpy | -2613.96285727 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07714873 | Eh |
| Rotational entropy | 0.01830602 | Eh |
| Translational entropy | 0.02182841 | Eh |
| Final entropy | 0.11728316 | Eh |
| Final Gibbs free energy | -2614.08014042 | Eh |
Report data
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