GENERAL INFO
| Title: | X_position,_CF3_group,_Sm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438689 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6N7O11Sm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.388960 |
| C1 | H53 | 1.094563 |
| C1 | C3 | 1.421442 |
| C2 | H11 | 1.095327 |
| C2 | C4 | 1.412295 |
| C3 | C7 | 1.452198 |
| C3 | C5 | 1.424626 |
| C4 | C17 | 1.510849 |
| C4 | N6 | 1.337449 |
| C5 | C10 | 1.446742 |
| C5 | N6 | 1.349454 |
| N6 | Sm39 | 2.617197 |
| C7 | C58 | 1.532815 |
| C7 | C8 | 1.390495 |
| C8 | C54 | 1.531233 |
| C8 | C9 | 1.452580 |
| C9 | C12 | 1.421784 |
| C9 | C10 | 1.426135 |
| C10 | N13 | 1.346986 |
| C12 | H52 | 1.093880 |
| C12 | C15 | 1.389084 |
| N13 | C14 | 1.335779 |
| N13 | Sm39 | 2.654001 |
| C14 | C19 | 1.511263 |
| C14 | C15 | 1.413059 |
| C15 | H16 | 1.094534 |
| C17 | N21 | 1.338814 |
| C17 | O18 | 1.265821 |
| O18 | Sm39 | 2.475357 |
| C19 | N22 | 1.339923 |
| C19 | O20 | 1.266059 |
| O20 | Sm39 | 2.456703 |
| N21 | C27 | 1.462092 |
| N21 | C23 | 1.462516 |
| N22 | C35 | 1.462558 |
| N22 | C31 | 1.462916 |
| C23 | H26 | 1.104557 |
| C23 | H25 | 1.100247 |
| C23 | H24 | 1.106707 |
| C27 | H29 | 1.103748 |
| C27 | H28 | 1.100318 |
| C27 | H30 | 1.107622 |
| C31 | H34 | 1.104270 |
| C31 | H32 | 1.100352 |
| C31 | H33 | 1.106891 |
| C35 | H37 | 1.104270 |
| C35 | H36 | 1.107450 |
| C35 | H38 | 1.100005 |
| Sm39 | O46 | 2.555955 |
| Sm39 | O51 | 2.591818 |
| Sm39 | O50 | 2.576232 |
| Sm39 | O42 | 2.547671 |
| Sm39 | O43 | 2.558176 |
| Sm39 | O47 | 2.582801 |
| N40 | O41 | 1.230631 |
| N40 | O42 | 1.280933 |
| N40 | O43 | 1.279645 |
| N44 | O47 | 1.277004 |
| N44 | O45 | 1.231611 |
| N44 | O46 | 1.281360 |
| N48 | O49 | 1.233518 |
| N48 | O50 | 1.279864 |
| N48 | O51 | 1.276886 |
| C54 | F56 | 1.349166 |
| C54 | F55 | 1.357883 |
| C54 | F57 | 1.362183 |
| C58 | F60 | 1.356475 |
| C58 | F59 | 1.360442 |
| C58 | F61 | 1.352782 |
Solvation input
| CPCM Dielectric | -0.08986702Eh |
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 |
| Sm | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2611.93930431 | Eh |
| Nuclear Repulsion | 6443.60517753 | Eh |
| Electronic Energy | -9055.54448184 | Eh |
| One Electron Energy | -16436.80313298 | Eh |
| Two Electron Energy | 7381.25865114 | Eh |
| Potential Energy | -5176.56211751 | Eh |
| Kinetic Energy | 2564.62281320 | Eh |
| Virial Ratio | 2.01844969 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -142.86096 | 137.93977 | -4.92119 |
| y | -139.81466 | 134.94277 | -4.87189 |
| z | 0.87169 | -0.42986 | 0.44184 |
| μ [Debye] | 17.63734 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2611.93930431 | Eh |
| Dispersion correction | -0.09242689 | Eh |
| Final Single Point Energy | -2612.0317312 | Eh |
| CPCM Dielectric | -0.08986702 | Eh |
| Nuclear Repulsion | 6443.60517753 | Eh |
| Zero point vibrational energy | 0.38404055 | Eh |
| Total enthalpy | -2611.60189336 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0780716 | Eh |
| Rotational entropy | 0.01832511 | Eh |
| Translational entropy | 0.02180701 | Eh |
| Final entropy | 0.11820372 | Eh |
| Final Gibbs free energy | -2611.72009708 | Eh |
Report data
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