GENERAL INFO
| Title: | X_position,_CF3_group,_Gd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445989 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6GdN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.389316 |
| C1 | H53 | 1.094644 |
| C1 | C3 | 1.421389 |
| C2 | H11 | 1.095056 |
| C2 | C4 | 1.412550 |
| C3 | C7 | 1.452318 |
| C3 | C5 | 1.423820 |
| C4 | C17 | 1.511554 |
| C4 | N6 | 1.337345 |
| C5 | C10 | 1.446288 |
| C5 | N6 | 1.349072 |
| N6 | Gd39 | 2.569656 |
| C7 | C58 | 1.532869 |
| C7 | C8 | 1.390657 |
| C8 | C54 | 1.531197 |
| C8 | C9 | 1.452986 |
| C9 | C12 | 1.421829 |
| C9 | C10 | 1.425821 |
| C10 | N13 | 1.346589 |
| C12 | H52 | 1.093820 |
| C12 | C15 | 1.389434 |
| N13 | C14 | 1.335744 |
| N13 | Gd39 | 2.611373 |
| C14 | C19 | 1.511574 |
| C14 | C15 | 1.413155 |
| C15 | H16 | 1.094268 |
| C17 | N21 | 1.338926 |
| C17 | O18 | 1.266276 |
| O18 | Gd39 | 2.447302 |
| C19 | N22 | 1.339867 |
| C19 | O20 | 1.266357 |
| O20 | Gd39 | 2.427148 |
| N21 | C27 | 1.461931 |
| N21 | C23 | 1.462460 |
| N22 | C31 | 1.462826 |
| N22 | C35 | 1.462825 |
| C23 | H26 | 1.104464 |
| C23 | H25 | 1.100204 |
| C23 | H24 | 1.106804 |
| C27 | H29 | 1.103913 |
| C27 | H28 | 1.100138 |
| C27 | H30 | 1.107604 |
| C31 | H33 | 1.106892 |
| C31 | H34 | 1.104216 |
| C31 | H32 | 1.100326 |
| C35 | H37 | 1.104116 |
| C35 | H36 | 1.107469 |
| C35 | H38 | 1.100098 |
| Gd39 | O46 | 2.536246 |
| Gd39 | O51 | 2.550243 |
| Gd39 | O50 | 2.563049 |
| Gd39 | O42 | 2.525656 |
| Gd39 | O43 | 2.537638 |
| Gd39 | O47 | 2.568157 |
| N40 | O41 | 1.231322 |
| N40 | O42 | 1.279968 |
| N40 | O43 | 1.279021 |
| N44 | O47 | 1.276156 |
| N44 | O45 | 1.232083 |
| N44 | O46 | 1.280864 |
| N48 | O49 | 1.233311 |
| N48 | O50 | 1.278053 |
| N48 | O51 | 1.278405 |
| C54 | F56 | 1.348938 |
| C54 | F55 | 1.357985 |
| C54 | F57 | 1.362218 |
| C58 | F60 | 1.356384 |
| C58 | F59 | 1.360380 |
| C58 | F61 | 1.352821 |
Solvation input
| CPCM Dielectric | -0.09034941Eh |
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 | -2613.12511076 | Eh |
| Nuclear Repulsion | 6470.95706748 | Eh |
| Electronic Energy | -9084.08217825 | Eh |
| One Electron Energy | -16493.60181798 | Eh |
| Two Electron Energy | 7409.51963973 | Eh |
| Potential Energy | -5178.32680471 | Eh |
| Kinetic Energy | 2565.20169395 | Eh |
| Virial Ratio | 2.01868212 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -143.89450 | 139.52214 | -4.37237 |
| y | -149.00457 | 144.04218 | -4.96239 |
| z | 0.24679 | 0.31027 | 0.55706 |
| μ [Debye] | 16.87058 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2613.12511076 | Eh |
| Dispersion correction | -0.09439919 | Eh |
| Final Single Point Energy | -2613.21950996 | Eh |
| CPCM Dielectric | -0.09034941 | Eh |
| Nuclear Repulsion | 6470.95706748 | Eh |
| Zero point vibrational energy | 0.38430788 | Eh |
| Total enthalpy | -2612.78955978 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07751461 | Eh |
| Rotational entropy | 0.01831397 | Eh |
| Translational entropy | 0.02181917 | Eh |
| Final entropy | 0.11764774 | Eh |
| Final Gibbs free energy | -2612.90720752 | Eh |
Report data
This HTML file
