GENERAL INFO
| Title: | Y_position,_CN_group,_Tb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438209 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16N9O11Tb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.429441 |
| C1 | C54 | 1.433738 |
| C1 | C2 | 1.399847 |
| C2 | C4 | 1.411907 |
| C2 | H11 | 1.095061 |
| C3 | C5 | 1.426176 |
| C3 | C7 | 1.434229 |
| C4 | N6 | 1.337762 |
| C4 | C19 | 1.511211 |
| C5 | C10 | 1.448954 |
| C5 | N6 | 1.347293 |
| N6 | Tb41 | 2.576070 |
| C7 | C8 | 1.376472 |
| C7 | H12 | 1.098145 |
| C8 | H13 | 1.097987 |
| C8 | C9 | 1.433799 |
| C9 | C10 | 1.425544 |
| C9 | C14 | 1.429246 |
| C10 | N15 | 1.345076 |
| C14 | C17 | 1.399726 |
| C14 | C56 | 1.433635 |
| N15 | C16 | 1.336081 |
| N15 | Tb41 | 2.620559 |
| C16 | C21 | 1.511889 |
| C16 | C17 | 1.413939 |
| C17 | H18 | 1.093935 |
| C19 | N23 | 1.337861 |
| C19 | O20 | 1.265359 |
| O20 | Tb41 | 2.440044 |
| C21 | O22 | 1.265492 |
| C21 | N24 | 1.339950 |
| O22 | Tb41 | 2.416971 |
| N23 | C29 | 1.461938 |
| N23 | C25 | 1.462458 |
| N24 | C33 | 1.462950 |
| N24 | C37 | 1.462693 |
| C25 | H28 | 1.104594 |
| C25 | H26 | 1.106745 |
| C25 | H27 | 1.100458 |
| C29 | H32 | 1.107538 |
| C29 | H31 | 1.103823 |
| C29 | H30 | 1.100289 |
| C33 | H35 | 1.106996 |
| C33 | H36 | 1.103972 |
| C33 | H34 | 1.100722 |
| C37 | H39 | 1.104234 |
| C37 | H40 | 1.099952 |
| C37 | H38 | 1.107452 |
| Tb41 | O53 | 2.538435 |
| Tb41 | O52 | 2.541643 |
| Tb41 | O48 | 2.515640 |
| Tb41 | O49 | 2.550606 |
| Tb41 | O45 | 2.518495 |
| Tb41 | O44 | 2.504707 |
| N42 | O45 | 1.279863 |
| N42 | O43 | 1.230061 |
| N42 | O44 | 1.280331 |
| N46 | O49 | 1.276995 |
| N46 | O47 | 1.230874 |
| N46 | O48 | 1.281232 |
| N50 | O53 | 1.277746 |
| N50 | O52 | 1.279094 |
| N50 | O51 | 1.232767 |
| C54 | N55 | 1.171548 |
| C56 | N57 | 1.171593 |
Solvation input
| CPCM Dielectric | -0.09749085Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2124.88519828 | Eh |
| Nuclear Repulsion | 5249.10240957 | Eh |
| Electronic Energy | -7373.98760785 | Eh |
| One Electron Energy | -13365.80024588 | Eh |
| Two Electron Energy | 5991.81263803 | Eh |
| Potential Energy | -4204.38863092 | Eh |
| Kinetic Energy | 2079.50343264 | Eh |
| Virial Ratio | 2.02182337 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.89896 | 13.37237 | -0.52659 |
| y | -151.68700 | 146.32729 | -5.35971 |
| z | -45.23985 | 44.21926 | -1.02059 |
| μ [Debye] | 13.93254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2124.88519828 | Eh |
| Dispersion correction | -0.08900643 | Eh |
| Final Single Point Energy | -2124.97420471 | Eh |
| CPCM Dielectric | -0.09749085 | Eh |
| Nuclear Repulsion | 5249.10240957 | Eh |
| Zero point vibrational energy | 0.37372149 | Eh |
| Total enthalpy | -2124.55859099 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07052373 | Eh |
| Rotational entropy | 0.01793954 | Eh |
| Translational entropy | 0.02166181 | Eh |
| Final entropy | 0.11012507 | Eh |
| Final Gibbs free energy | -2124.66871607 | Eh |
Report data
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