GENERAL INFO
| Title: | hexa-F_Tb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467195 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H12F6N7O11Tb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.397765 |
| C1 | C3 | 1.413988 |
| C1 | F51 | 1.329426 |
| C2 | F55 | 1.334476 |
| C2 | C4 | 1.411337 |
| C3 | C5 | 1.429831 |
| C3 | C7 | 1.434253 |
| C4 | N6 | 1.337967 |
| C4 | C15 | 1.511418 |
| C5 | C10 | 1.449901 |
| C5 | N6 | 1.344415 |
| N6 | Tb37 | 2.597874 |
| C7 | C8 | 1.379995 |
| C7 | F54 | 1.336793 |
| C8 | F53 | 1.337067 |
| C8 | C9 | 1.433451 |
| C9 | C11 | 1.414074 |
| C9 | C10 | 1.429579 |
| C10 | N12 | 1.341267 |
| C11 | F50 | 1.330292 |
| C11 | C14 | 1.397937 |
| N12 | C13 | 1.335268 |
| N12 | Tb37 | 2.637252 |
| C13 | C17 | 1.511072 |
| C13 | C14 | 1.413183 |
| C14 | F52 | 1.334503 |
| C15 | N19 | 1.335482 |
| C15 | O16 | 1.264775 |
| O16 | Tb37 | 2.448754 |
| C17 | O18 | 1.265038 |
| C17 | N20 | 1.337230 |
| O18 | Tb37 | 2.430055 |
| N19 | C25 | 1.462308 |
| N19 | C21 | 1.460818 |
| N20 | C33 | 1.462810 |
| N20 | C29 | 1.461539 |
| C21 | H22 | 1.104765 |
| C21 | H24 | 1.105490 |
| C21 | H23 | 1.100374 |
| C25 | H28 | 1.107445 |
| C25 | H27 | 1.103345 |
| C25 | H26 | 1.100521 |
| C29 | H30 | 1.100200 |
| C29 | H32 | 1.105172 |
| C29 | H31 | 1.104764 |
| C33 | H34 | 1.107306 |
| C33 | H35 | 1.103699 |
| C33 | H36 | 1.100401 |
| Tb37 | O41 | 2.513206 |
| Tb37 | O40 | 2.498733 |
| Tb37 | O45 | 2.545044 |
| Tb37 | O49 | 2.533947 |
| Tb37 | O48 | 2.535952 |
| Tb37 | O44 | 2.508695 |
| N38 | O39 | 1.229343 |
| N38 | O41 | 1.280143 |
| N38 | O40 | 1.280886 |
| N42 | O43 | 1.230195 |
| N42 | O45 | 1.276624 |
| N42 | O44 | 1.282106 |
| N46 | O49 | 1.277904 |
| N46 | O48 | 1.279463 |
| N46 | O47 | 1.232135 |
Solvation input
| CPCM Dielectric | -0.07609415Eh |
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 | -2535.19398474 | Eh |
| Nuclear Repulsion | 6067.35663372 | Eh |
| Electronic Energy | -8602.55061847 | Eh |
| One Electron Energy | -15581.84964533 | Eh |
| Two Electron Energy | 6979.29902686 | Eh |
| Potential Energy | -5023.13292247 | Eh |
| Kinetic Energy | 2487.93893773 | Eh |
| Virial Ratio | 2.01899365 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.64387 | 24.38132 | -1.26255 |
| y | -143.85510 | 137.71610 | -6.13899 |
| z | -41.92335 | 40.63262 | -1.29073 |
| μ [Debye] | 16.26497 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2535.19398474 | Eh |
| Dispersion correction | -0.08440309 | Eh |
| Final Single Point Energy | -2535.27838783 | Eh |
| CPCM Dielectric | -0.07609415 | Eh |
| Nuclear Repulsion | 6067.35663372 | Eh |
| Zero point vibrational energy | 0.32884569 | Eh |
| Total enthalpy | -2534.90590532 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07357859 | Eh |
| Rotational entropy | 0.01809901 | Eh |
| Translational entropy | 0.02177178 | Eh |
| Final entropy | 0.11344938 | Eh |
| Final Gibbs free energy | -2535.0193547 | Eh |
Report data
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