GENERAL INFO
| Title: | Y_position,_F_group,_Tb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438270 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H16F2N7O11Tb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416843 |
| C1 | F54 | 1.339904 |
| C1 | C2 | 1.388040 |
| C2 | H11 | 1.095444 |
| C2 | C4 | 1.412652 |
| C3 | C5 | 1.425996 |
| C3 | C7 | 1.435360 |
| C4 | N6 | 1.338829 |
| C4 | C19 | 1.511355 |
| C5 | C10 | 1.447042 |
| C5 | N6 | 1.348996 |
| N6 | Tb41 | 2.555940 |
| C7 | C8 | 1.376423 |
| C7 | H12 | 1.096913 |
| C8 | H13 | 1.096901 |
| C8 | C9 | 1.435031 |
| C9 | C14 | 1.416533 |
| C9 | C10 | 1.426043 |
| C10 | N15 | 1.346743 |
| C14 | F55 | 1.340852 |
| C14 | C17 | 1.387549 |
| N15 | C16 | 1.337068 |
| N15 | Tb41 | 2.599796 |
| C16 | C21 | 1.511862 |
| C16 | C17 | 1.414882 |
| C17 | H18 | 1.094279 |
| C19 | N23 | 1.338962 |
| C19 | O20 | 1.265771 |
| O20 | Tb41 | 2.445563 |
| C21 | O22 | 1.266013 |
| C21 | N24 | 1.341023 |
| O22 | Tb41 | 2.422412 |
| N23 | C29 | 1.461789 |
| N23 | C25 | 1.462129 |
| N24 | C33 | 1.462624 |
| N24 | C37 | 1.462628 |
| C25 | H28 | 1.104657 |
| C25 | H26 | 1.106871 |
| C25 | H27 | 1.100202 |
| C29 | H32 | 1.107650 |
| C29 | H31 | 1.103908 |
| C29 | H30 | 1.100321 |
| C33 | H36 | 1.104001 |
| C33 | H34 | 1.100539 |
| C33 | H35 | 1.107119 |
| C37 | H39 | 1.104278 |
| C37 | H40 | 1.099979 |
| C37 | H38 | 1.107544 |
| Tb41 | O49 | 2.555796 |
| Tb41 | O53 | 2.553934 |
| Tb41 | O52 | 2.548509 |
| Tb41 | O48 | 2.520989 |
| Tb41 | O45 | 2.523087 |
| Tb41 | O44 | 2.511367 |
| N42 | O45 | 1.279211 |
| N42 | O43 | 1.231105 |
| N42 | O44 | 1.279864 |
| N46 | O49 | 1.276205 |
| N46 | O47 | 1.232122 |
| N46 | O48 | 1.280605 |
| N50 | O53 | 1.276516 |
| N50 | O52 | 1.278816 |
| N50 | O51 | 1.234051 |
Solvation input
| CPCM Dielectric | -0.08936078Eh |
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 |
| Tb | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2138.90464992 | Eh |
| Nuclear Repulsion | 5076.81195062 | Eh |
| Electronic Energy | -7215.71660054 | Eh |
| One Electron Energy | -13054.54304804 | Eh |
| Two Electron Energy | 5838.82644750 | Eh |
| Potential Energy | -4232.98175381 | Eh |
| Kinetic Energy | 2094.07710390 | Eh |
| Virial Ratio | 2.02140683 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.48354 | 15.46687 | -0.01667 |
| y | -127.04344 | 119.18976 | -7.85368 |
| z | -37.89300 | 36.08515 | -1.80785 |
| μ [Debye] | 20.48457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2138.90464992 | Eh |
| Dispersion correction | -0.0827122 | Eh |
| Final Single Point Energy | -2138.98736212 | Eh |
| CPCM Dielectric | -0.08936078 | Eh |
| Nuclear Repulsion | 5076.81195062 | Eh |
| Zero point vibrational energy | 0.3610646 | Eh |
| Total enthalpy | -2138.58645051 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06657089 | Eh |
| Rotational entropy | 0.01780031 | Eh |
| Translational entropy | 0.02163381 | Eh |
| Final entropy | 0.10600501 | Eh |
| Final Gibbs free energy | -2138.69245552 | Eh |
Report data
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