GENERAL INFO
| Title: | X_position,_CF3_group,_Tb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438682 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6N7O11Tb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.389441 |
| C1 | H53 | 1.094654 |
| C1 | C3 | 1.421373 |
| C2 | H11 | 1.094969 |
| C2 | C4 | 1.412660 |
| C3 | C7 | 1.452440 |
| C3 | C5 | 1.423549 |
| C4 | C17 | 1.511597 |
| C4 | N6 | 1.337368 |
| C5 | C10 | 1.445971 |
| C5 | N6 | 1.348974 |
| N6 | Tb39 | 2.554287 |
| C7 | C58 | 1.532893 |
| C7 | C8 | 1.390765 |
| C8 | C54 | 1.531184 |
| C8 | C9 | 1.453096 |
| C9 | C12 | 1.421829 |
| C9 | C10 | 1.425635 |
| C10 | N13 | 1.346383 |
| C12 | H52 | 1.093812 |
| C12 | C15 | 1.389582 |
| N13 | C14 | 1.335728 |
| N13 | Tb39 | 2.596517 |
| C14 | C19 | 1.511564 |
| C14 | C15 | 1.413219 |
| C15 | H16 | 1.094183 |
| C17 | N21 | 1.338964 |
| C17 | O18 | 1.266304 |
| O18 | Tb39 | 2.433305 |
| C19 | N22 | 1.339835 |
| C19 | O20 | 1.266428 |
| O20 | Tb39 | 2.414356 |
| N21 | C27 | 1.461958 |
| N21 | C23 | 1.462449 |
| N22 | C31 | 1.462845 |
| N22 | C35 | 1.462908 |
| C23 | H26 | 1.104450 |
| C23 | H25 | 1.100199 |
| C23 | H24 | 1.106820 |
| C27 | H29 | 1.103915 |
| C27 | H28 | 1.100132 |
| C27 | H30 | 1.107595 |
| C31 | H33 | 1.106890 |
| C31 | H34 | 1.104175 |
| C31 | H32 | 1.100357 |
| C35 | H37 | 1.104099 |
| C35 | H36 | 1.107467 |
| C35 | H38 | 1.100109 |
| Tb39 | O46 | 2.524609 |
| Tb39 | O51 | 2.534936 |
| Tb39 | O50 | 2.553858 |
| Tb39 | O42 | 2.512576 |
| Tb39 | O43 | 2.525716 |
| Tb39 | O47 | 2.560582 |
| N40 | O41 | 1.231354 |
| N40 | O42 | 1.279694 |
| N40 | O43 | 1.278967 |
| N44 | O47 | 1.275835 |
| N44 | O45 | 1.232199 |
| N44 | O46 | 1.280800 |
| N48 | O49 | 1.233292 |
| N48 | O50 | 1.277720 |
| N48 | O51 | 1.278611 |
| C54 | F56 | 1.348936 |
| C54 | F55 | 1.358005 |
| C54 | F57 | 1.362202 |
| C58 | F60 | 1.356350 |
| C58 | F59 | 1.360322 |
| C58 | F61 | 1.352895 |
Solvation input
| CPCM Dielectric | -0.09043667Eh |
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 | -2613.71381514 | Eh |
| Nuclear Repulsion | 6480.99664687 | Eh |
| Electronic Energy | -9094.71046201 | Eh |
| One Electron Energy | -16514.70977275 | Eh |
| Two Electron Energy | 7419.99931074 | Eh |
| Potential Energy | -5179.20538796 | Eh |
| Kinetic Energy | 2565.49157282 | Eh |
| Virial Ratio | 2.01879649 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -143.48236 | 139.25061 | -4.23175 |
| y | -150.93785 | 145.95019 | -4.98766 |
| z | 0.24569 | 0.29551 | 0.54120 |
| μ [Debye] | 16.68266 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2613.71381514 | Eh |
| Dispersion correction | -0.0927132 | Eh |
| Final Single Point Energy | -2613.80652835 | Eh |
| CPCM Dielectric | -0.09043667 | Eh |
| Nuclear Repulsion | 6480.99664687 | Eh |
| Zero point vibrational energy | 0.38443307 | Eh |
| Total enthalpy | -2613.37651926 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07732226 | Eh |
| Rotational entropy | 0.01830965 | Eh |
| Translational entropy | 0.02182212 | Eh |
| Final entropy | 0.11745403 | Eh |
| Final Gibbs free energy | -2613.49397329 | Eh |
Report data
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