GENERAL INFO
| Title: | Y_position,_CF3_group,_Nd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438249 |
| 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 | C3 | 1.426387 |
| C1 | C54 | 1.519061 |
| C1 | C2 | 1.389492 |
| C2 | C4 | 1.413513 |
| C2 | H11 | 1.094170 |
| C3 | C7 | 1.436957 |
| C3 | C5 | 1.429235 |
| C4 | N6 | 1.335394 |
| C4 | C19 | 1.510996 |
| C5 | C10 | 1.452046 |
| C5 | N6 | 1.349780 |
| N6 | Nd41 | 2.650015 |
| C7 | C8 | 1.375001 |
| C7 | H12 | 1.095374 |
| C8 | H13 | 1.095389 |
| C8 | C9 | 1.436676 |
| C9 | C10 | 1.428827 |
| C9 | C14 | 1.426430 |
| C10 | N15 | 1.348015 |
| C14 | C17 | 1.389346 |
| C14 | C58 | 1.518563 |
| N15 | C16 | 1.334037 |
| N15 | Nd41 | 2.686006 |
| C16 | C21 | 1.510997 |
| C16 | C17 | 1.415096 |
| C17 | H18 | 1.093558 |
| C19 | N23 | 1.338577 |
| C19 | O20 | 1.265627 |
| O20 | Nd41 | 2.504137 |
| C21 | O22 | 1.265681 |
| C21 | N24 | 1.340459 |
| O22 | Nd41 | 2.485634 |
| N23 | C29 | 1.461849 |
| N23 | C25 | 1.462529 |
| N24 | C37 | 1.462289 |
| N24 | C33 | 1.463156 |
| C25 | H26 | 1.106805 |
| C25 | H28 | 1.104591 |
| C25 | H27 | 1.100558 |
| C29 | H31 | 1.103966 |
| C29 | H32 | 1.107548 |
| C29 | H30 | 1.100208 |
| C33 | H35 | 1.106846 |
| C33 | H36 | 1.104304 |
| C33 | H34 | 1.100402 |
| C37 | H38 | 1.107499 |
| C37 | H39 | 1.104205 |
| C37 | H40 | 1.100163 |
| Nd41 | O44 | 2.578297 |
| Nd41 | O45 | 2.588541 |
| Nd41 | O53 | 2.608544 |
| Nd41 | O52 | 2.605226 |
| Nd41 | O48 | 2.587470 |
| Nd41 | O49 | 2.612034 |
| N42 | O44 | 1.281158 |
| N42 | O43 | 1.230603 |
| N42 | O45 | 1.279732 |
| N46 | O48 | 1.281045 |
| N46 | O49 | 1.277292 |
| N46 | O47 | 1.231734 |
| N50 | O53 | 1.278235 |
| N50 | O52 | 1.279545 |
| N50 | O51 | 1.233121 |
| C54 | F55 | 1.350331 |
| C54 | F56 | 1.359975 |
| C54 | F57 | 1.360757 |
| C58 | F59 | 1.350794 |
| C58 | F61 | 1.360050 |
| C58 | F60 | 1.360887 |
Solvation input
| CPCM Dielectric | -0.08652465Eh |
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 | -2610.73804931 | Eh |
| Nuclear Repulsion | 6381.38220862 | Eh |
| Electronic Energy | -8992.12025793 | Eh |
| One Electron Energy | -16309.53401632 | Eh |
| Two Electron Energy | 7317.41375838 | Eh |
| Potential Energy | -5174.70964830 | Eh |
| Kinetic Energy | 2563.97159899 | Eh |
| Virial Ratio | 2.01823985 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.06781 | 18.26128 | -0.80654 |
| y | -171.07828 | 164.10168 | -6.97661 |
| z | -50.83922 | 49.30372 | -1.53550 |
| μ [Debye] | 18.27291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2610.73804931 | Eh |
| Dispersion correction | -0.09170737 | Eh |
| Final Single Point Energy | -2610.82975668 | Eh |
| CPCM Dielectric | -0.08652465 | Eh |
| Nuclear Repulsion | 6381.38220862 | Eh |
| Zero point vibrational energy | 0.38423336 | Eh |
| Total enthalpy | -2610.39955467 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07847995 | Eh |
| Rotational entropy | 0.01835788 | Eh |
| Translational entropy | 0.02179599 | Eh |
| Final entropy | 0.11863382 | Eh |
| Final Gibbs free energy | -2610.51818849 | Eh |
Report data
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