GENERAL INFO
| Title: | Y_position,_F_group,_Gd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445914 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H16F2GdN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416859 |
| C1 | F54 | 1.339913 |
| C1 | C2 | 1.387921 |
| C2 | H11 | 1.095482 |
| C2 | C4 | 1.412587 |
| C3 | C5 | 1.426208 |
| C3 | C7 | 1.435257 |
| C4 | N6 | 1.338822 |
| C4 | C19 | 1.511421 |
| C5 | C10 | 1.447408 |
| C5 | N6 | 1.349134 |
| N6 | Gd41 | 2.569184 |
| C7 | C8 | 1.376309 |
| C7 | H12 | 1.096907 |
| C8 | H13 | 1.096894 |
| C8 | C9 | 1.434942 |
| C9 | C14 | 1.416532 |
| C9 | C10 | 1.426257 |
| C10 | N15 | 1.347019 |
| C14 | F55 | 1.340831 |
| C14 | C17 | 1.387413 |
| N15 | C16 | 1.337166 |
| N15 | Gd41 | 2.612064 |
| C16 | C21 | 1.511906 |
| C16 | C17 | 1.414790 |
| C17 | H18 | 1.094328 |
| C19 | N23 | 1.338947 |
| C19 | O20 | 1.265799 |
| O20 | Gd41 | 2.457986 |
| C21 | O22 | 1.266003 |
| C21 | N24 | 1.341038 |
| O22 | Gd41 | 2.434976 |
| N23 | C29 | 1.461807 |
| N23 | C25 | 1.462147 |
| N24 | C33 | 1.462667 |
| N24 | C37 | 1.462606 |
| C25 | H28 | 1.104666 |
| C25 | H26 | 1.106871 |
| C25 | H27 | 1.100246 |
| C29 | H32 | 1.107643 |
| C29 | H31 | 1.103928 |
| C29 | H30 | 1.100287 |
| C33 | H35 | 1.107109 |
| C33 | H36 | 1.104022 |
| C33 | H34 | 1.100546 |
| C37 | H39 | 1.104286 |
| C37 | H40 | 1.099988 |
| C37 | H38 | 1.107544 |
| Gd41 | O53 | 2.566393 |
| Gd41 | O52 | 2.559469 |
| Gd41 | O48 | 2.533808 |
| Gd41 | O49 | 2.566090 |
| Gd41 | O45 | 2.536357 |
| Gd41 | O44 | 2.524515 |
| N42 | O45 | 1.279205 |
| N42 | O43 | 1.231144 |
| N42 | O44 | 1.280039 |
| N46 | O49 | 1.276357 |
| N46 | O47 | 1.232164 |
| N46 | O48 | 1.280589 |
| N50 | O53 | 1.276638 |
| N50 | O52 | 1.278962 |
| N50 | O51 | 1.234015 |
Solvation input
| CPCM Dielectric | -0.08942860Eh |
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 |
| Gd | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2138.31601092 | Eh |
| Nuclear Repulsion | 5067.48650528 | Eh |
| Electronic Energy | -7205.80251620 | Eh |
| One Electron Energy | -13034.87627054 | Eh |
| Two Electron Energy | 5829.07375434 | Eh |
| Potential Energy | -4232.10266044 | Eh |
| Kinetic Energy | 2093.78664952 | Eh |
| Virial Ratio | 2.02126738 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.61412 | 16.51745 | -0.09667 |
| y | -126.88236 | 118.96754 | -7.91482 |
| z | -37.71978 | 35.90248 | -1.81730 |
| μ [Debye] | 20.64283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2138.31601092 | Eh |
| Dispersion correction | -0.08438717 | Eh |
| Final Single Point Energy | -2138.40039809 | Eh |
| CPCM Dielectric | -0.0894286 | Eh |
| Nuclear Repulsion | 5067.48650528 | Eh |
| Zero point vibrational energy | 0.3609989 | Eh |
| Total enthalpy | -2137.99951638 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.066664 | Eh |
| Rotational entropy | 0.01780607 | Eh |
| Translational entropy | 0.02163043 | Eh |
| Final entropy | 0.1061005 | Eh |
| Final Gibbs free energy | -2138.10561689 | Eh |
Report data
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