GENERAL INFO
| Title: | tetra-F_Tb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467225 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H14F4N7O11Tb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.419255 |
| C1 | F51 | 1.336429 |
| C1 | C2 | 1.387206 |
| C2 | H55 | 1.095519 |
| C2 | C4 | 1.410783 |
| C3 | C5 | 1.429638 |
| C3 | C7 | 1.431919 |
| C4 | N6 | 1.338389 |
| C4 | C15 | 1.510969 |
| C5 | C10 | 1.450017 |
| C5 | N6 | 1.347037 |
| N6 | Tb37 | 2.567799 |
| C7 | C8 | 1.380736 |
| C7 | F53 | 1.338387 |
| C8 | F52 | 1.338706 |
| C8 | C9 | 1.431195 |
| C9 | C11 | 1.418850 |
| C9 | C10 | 1.429535 |
| C10 | N12 | 1.344612 |
| C11 | F50 | 1.337402 |
| C11 | C14 | 1.386763 |
| N12 | C13 | 1.336515 |
| N12 | Tb37 | 2.612386 |
| C13 | C17 | 1.511355 |
| C13 | C14 | 1.412972 |
| C14 | H54 | 1.094426 |
| C15 | N19 | 1.338215 |
| C15 | O16 | 1.265590 |
| O16 | Tb37 | 2.438141 |
| C17 | O18 | 1.265767 |
| C17 | N20 | 1.340337 |
| O18 | Tb37 | 2.414966 |
| N19 | C25 | 1.462035 |
| N19 | C21 | 1.462275 |
| N20 | C29 | 1.462808 |
| N20 | C33 | 1.462732 |
| C21 | H24 | 1.104605 |
| C21 | H22 | 1.106822 |
| C21 | H23 | 1.100269 |
| C25 | H28 | 1.107567 |
| C25 | H27 | 1.103836 |
| C25 | H26 | 1.100291 |
| C29 | H31 | 1.107076 |
| C29 | H32 | 1.103951 |
| C29 | H30 | 1.100569 |
| C33 | H35 | 1.104310 |
| C33 | H36 | 1.099911 |
| C33 | H34 | 1.107440 |
| Tb37 | O45 | 2.551904 |
| Tb37 | O49 | 2.545820 |
| Tb37 | O48 | 2.546046 |
| Tb37 | O44 | 2.518850 |
| Tb37 | O41 | 2.521235 |
| Tb37 | O40 | 2.508392 |
| N38 | O41 | 1.279348 |
| N38 | O39 | 1.230728 |
| N38 | O40 | 1.280127 |
| N42 | O45 | 1.276451 |
| N42 | O43 | 1.231529 |
| N42 | O44 | 1.280990 |
| N46 | O49 | 1.277148 |
| N46 | O48 | 1.278970 |
| N46 | O47 | 1.233332 |
Solvation input
| CPCM Dielectric | -0.08762667Eh |
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 |
| Tb | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2337.05381344 | Eh |
| Nuclear Repulsion | 5538.70493453 | Eh |
| Electronic Energy | -7875.75874797 | Eh |
| One Electron Energy | -14251.53579264 | Eh |
| Two Electron Energy | 6375.77704467 | Eh |
| Potential Energy | -4628.06408714 | Eh |
| Kinetic Energy | 2291.01027371 | Eh |
| Virial Ratio | 2.02009748 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.00627 | 15.73440 | -0.27187 |
| y | -139.88863 | 133.52201 | -6.36662 |
| z | -41.51988 | 40.17269 | -1.34719 |
| μ [Debye] | 16.55543 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2337.05381344 | Eh |
| Dispersion correction | -0.08331743 | Eh |
| Final Single Point Energy | -2337.13713087 | Eh |
| CPCM Dielectric | -0.08762667 | Eh |
| Nuclear Repulsion | 5538.70493453 | Eh |
| Zero point vibrational energy | 0.3446406 | Eh |
| Total enthalpy | -2336.75068976 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07019583 | Eh |
| Rotational entropy | 0.01798023 | Eh |
| Translational entropy | 0.02170447 | Eh |
| Final entropy | 0.10988053 | Eh |
| Final Gibbs free energy | -2336.86057029 | Eh |
Report data
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