GENERAL INFO
| Title: | X_position,_CF3_group,_Nd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445993 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6N7NdO11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.388682 |
| C1 | H53 | 1.094538 |
| C1 | C3 | 1.421480 |
| C2 | H11 | 1.095471 |
| C2 | C4 | 1.412182 |
| C3 | C7 | 1.452001 |
| C3 | C5 | 1.425238 |
| C4 | C17 | 1.511012 |
| C4 | N6 | 1.337403 |
| C5 | C10 | 1.447484 |
| C5 | N6 | 1.349829 |
| N6 | Nd39 | 2.654337 |
| C7 | C58 | 1.532701 |
| C7 | C8 | 1.390278 |
| C8 | C54 | 1.531217 |
| C8 | C9 | 1.452252 |
| C9 | C12 | 1.421724 |
| C9 | C10 | 1.426547 |
| C10 | N13 | 1.347617 |
| C12 | H52 | 1.093921 |
| C12 | C15 | 1.388806 |
| N13 | Nd39 | 2.687052 |
| N13 | C14 | 1.335905 |
| C14 | C19 | 1.511552 |
| C14 | C15 | 1.412894 |
| C15 | H16 | 1.094698 |
| C17 | O18 | 1.265780 |
| C17 | N21 | 1.338768 |
| O18 | Nd39 | 2.504240 |
| C19 | N22 | 1.339873 |
| C19 | O20 | 1.266055 |
| O20 | Nd39 | 2.486121 |
| N21 | C27 | 1.462061 |
| N21 | C23 | 1.462442 |
| N22 | C35 | 1.462373 |
| N22 | C31 | 1.462856 |
| C23 | H26 | 1.104592 |
| C23 | H25 | 1.100252 |
| C23 | H24 | 1.106694 |
| C27 | H29 | 1.103795 |
| C27 | H28 | 1.100325 |
| C27 | H30 | 1.107605 |
| C31 | H34 | 1.104300 |
| C31 | H32 | 1.100360 |
| C31 | H33 | 1.106890 |
| C35 | H37 | 1.104355 |
| C35 | H36 | 1.107432 |
| C35 | H38 | 1.099976 |
| Nd39 | O46 | 2.584118 |
| Nd39 | O51 | 2.619088 |
| Nd39 | O50 | 2.603862 |
| Nd39 | O42 | 2.579040 |
| Nd39 | O43 | 2.588748 |
| Nd39 | O47 | 2.610110 |
| N40 | O41 | 1.230732 |
| N40 | O42 | 1.281217 |
| N40 | O43 | 1.279651 |
| N44 | O47 | 1.277088 |
| N44 | O45 | 1.231825 |
| N44 | O46 | 1.281507 |
| N48 | O49 | 1.233448 |
| N48 | O50 | 1.279979 |
| N48 | O51 | 1.277385 |
| C54 | F56 | 1.349297 |
| C54 | F55 | 1.357835 |
| C54 | F57 | 1.362181 |
| C58 | F60 | 1.356580 |
| C58 | F59 | 1.360479 |
| C58 | F61 | 1.352719 |
Solvation input
| CPCM Dielectric | -0.08955358Eh |
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 |
| Nd | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2610.72028368 | Eh |
| Nuclear Repulsion | 6420.96052992 | Eh |
| Electronic Energy | -9031.68081359 | Eh |
| One Electron Energy | -16389.41997797 | Eh |
| Two Electron Energy | 7357.73916438 | Eh |
| Potential Energy | -5174.66109612 | Eh |
| Kinetic Energy | 2563.94081244 | Eh |
| Virial Ratio | 2.01824514 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -140.86146 | 135.62856 | -5.23290 |
| y | -132.38506 | 127.63404 | -4.75102 |
| z | 0.88076 | -0.45324 | 0.42752 |
| μ [Debye] | 17.99804 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2610.72028368 | Eh |
| Dispersion correction | -0.09216338 | Eh |
| Final Single Point Energy | -2610.81244706 | Eh |
| CPCM Dielectric | -0.08955358 | Eh |
| Nuclear Repulsion | 6420.96052992 | Eh |
| Zero point vibrational energy | 0.38383146 | Eh |
| Total enthalpy | -2610.38271006 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07827428 | Eh |
| Rotational entropy | 0.01833392 | Eh |
| Translational entropy | 0.02179599 | Eh |
| Final entropy | 0.11840419 | Eh |
| Final Gibbs free energy | -2610.50111425 | Eh |
Report data
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