GENERAL INFO
| Title: | X_position,_OMe_group,_Tb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438778 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O13Tb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416420 |
| C1 | C2 | 1.391286 |
| C1 | H53 | 1.096872 |
| C2 | H11 | 1.095021 |
| C2 | C4 | 1.415421 |
| C3 | C5 | 1.425448 |
| C3 | C7 | 1.446493 |
| C4 | C17 | 1.509144 |
| C4 | N6 | 1.339366 |
| C5 | C10 | 1.446684 |
| C5 | N6 | 1.348193 |
| N6 | Tb39 | 2.548420 |
| C7 | C8 | 1.391957 |
| C7 | O59 | 1.361897 |
| C8 | C9 | 1.445698 |
| C8 | O54 | 1.362032 |
| C9 | C10 | 1.425404 |
| C9 | C12 | 1.416532 |
| C10 | N13 | 1.345647 |
| C12 | H52 | 1.096874 |
| C12 | C15 | 1.391213 |
| N13 | C14 | 1.337907 |
| N13 | Tb39 | 2.585026 |
| C14 | C19 | 1.509084 |
| C14 | C15 | 1.416930 |
| C15 | H16 | 1.094445 |
| C17 | O18 | 1.267161 |
| C17 | N21 | 1.340488 |
| O18 | Tb39 | 2.435370 |
| C19 | N22 | 1.341901 |
| C19 | O20 | 1.267245 |
| O20 | Tb39 | 2.419668 |
| N21 | C27 | 1.461574 |
| N21 | C23 | 1.461970 |
| N22 | C35 | 1.462130 |
| N22 | C31 | 1.462257 |
| C23 | H26 | 1.104655 |
| C23 | H25 | 1.100303 |
| C23 | H24 | 1.106989 |
| C27 | H28 | 1.100276 |
| C27 | H29 | 1.104079 |
| C27 | H30 | 1.107667 |
| C31 | H33 | 1.107077 |
| C31 | H34 | 1.104172 |
| C31 | H32 | 1.100569 |
| C35 | H38 | 1.099989 |
| C35 | H37 | 1.104470 |
| C35 | H36 | 1.107586 |
| Tb39 | O51 | 2.539868 |
| Tb39 | O50 | 2.561398 |
| Tb39 | O42 | 2.519172 |
| Tb39 | O43 | 2.529427 |
| Tb39 | O47 | 2.567774 |
| Tb39 | O46 | 2.525491 |
| N40 | O42 | 1.279360 |
| N40 | O43 | 1.278349 |
| N40 | O41 | 1.232187 |
| N44 | O45 | 1.233232 |
| N44 | O47 | 1.275436 |
| N44 | O46 | 1.280206 |
| N48 | O50 | 1.277201 |
| N48 | O49 | 1.234029 |
| N48 | O51 | 1.278398 |
| O54 | C55 | 1.443480 |
| C55 | H57 | 1.107649 |
| C55 | H58 | 1.107354 |
| C55 | H56 | 1.102231 |
| O59 | C60 | 1.443635 |
| C60 | H61 | 1.107593 |
| C60 | H63 | 1.107383 |
| C60 | H62 | 1.102170 |
Solvation input
| CPCM Dielectric | -0.09849083Eh |
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 | -2169.36880234 | Eh |
| Nuclear Repulsion | 5498.89943418 | Eh |
| Electronic Energy | -7668.26823652 | Eh |
| One Electron Energy | -13933.58878822 | Eh |
| Two Electron Energy | 6265.32055170 | Eh |
| Potential Energy | -4292.87530296 | Eh |
| Kinetic Energy | 2123.50650062 | Eh |
| Virial Ratio | 2.02159744 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -135.96850 | 129.81472 | -6.15378 |
| y | -157.32915 | 150.29529 | -7.03386 |
| z | 0.24304 | 0.34125 | 0.58429 |
| μ [Debye] | 23.80155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2169.36880234 | Eh |
| Dispersion correction | -0.09284013 | Eh |
| Final Single Point Energy | -2169.46164247 | Eh |
| CPCM Dielectric | -0.09849083 | Eh |
| Nuclear Repulsion | 5498.89943418 | Eh |
| Zero point vibrational energy | 0.43889228 | Eh |
| Total enthalpy | -2168.97874642 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07466334 | Eh |
| Rotational entropy | 0.01797408 | Eh |
| Translational entropy | 0.02168148 | Eh |
| Final entropy | 0.11431889 | Eh |
| Final Gibbs free energy | -2169.09306532 | Eh |
Report data
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