GENERAL INFO
| Title: | Y_position,_CF3_group,_Yb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445893 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6N7O11Yb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.425963 |
| C1 | C54 | 1.518832 |
| C1 | C2 | 1.390624 |
| C2 | H11 | 1.093338 |
| C2 | C4 | 1.413992 |
| C3 | C7 | 1.437937 |
| C3 | C5 | 1.427148 |
| C4 | N6 | 1.335820 |
| C4 | C19 | 1.510747 |
| C5 | N6 | 1.348233 |
| C5 | C10 | 1.448658 |
| N6 | Yb41 | 2.508223 |
| C7 | C8 | 1.376070 |
| C7 | H12 | 1.095501 |
| C8 | H13 | 1.095527 |
| C8 | C9 | 1.437523 |
| C9 | C10 | 1.426640 |
| C9 | C14 | 1.426199 |
| C10 | N15 | 1.345530 |
| C14 | C17 | 1.390570 |
| C14 | C58 | 1.518316 |
| N15 | C16 | 1.333546 |
| N15 | Yb41 | 2.554072 |
| C16 | C21 | 1.511001 |
| C16 | C17 | 1.415794 |
| C17 | H18 | 1.092666 |
| C19 | N23 | 1.338631 |
| C19 | O20 | 1.265867 |
| O20 | Yb41 | 2.374991 |
| C21 | O22 | 1.265890 |
| C21 | N24 | 1.340176 |
| O22 | Yb41 | 2.360046 |
| N23 | C29 | 1.462043 |
| N23 | C25 | 1.462451 |
| N24 | C33 | 1.462793 |
| N24 | C37 | 1.462816 |
| C25 | H26 | 1.107014 |
| C25 | H28 | 1.104256 |
| C25 | H27 | 1.100236 |
| C29 | H31 | 1.103742 |
| C29 | H32 | 1.107606 |
| C29 | H30 | 1.100367 |
| C33 | H34 | 1.100656 |
| C33 | H36 | 1.103881 |
| C33 | H35 | 1.107170 |
| C37 | H40 | 1.099993 |
| C37 | H39 | 1.104188 |
| C37 | H38 | 1.107482 |
| Yb41 | N50 | 2.920590 |
| Yb41 | O53 | 2.474437 |
| Yb41 | O52 | 2.506257 |
| Yb41 | O48 | 2.463418 |
| Yb41 | O49 | 2.522716 |
| Yb41 | N46 | 2.924020 |
| Yb41 | O44 | 2.455384 |
| Yb41 | N42 | 2.889475 |
| Yb41 | O45 | 2.467840 |
| N42 | O44 | 1.278543 |
| N42 | O43 | 1.230872 |
| N42 | O45 | 1.279207 |
| N46 | O47 | 1.231565 |
| N46 | O49 | 1.275089 |
| N46 | O48 | 1.281212 |
| N50 | O53 | 1.278478 |
| N50 | O52 | 1.276985 |
| N50 | O51 | 1.232991 |
| C54 | F55 | 1.350352 |
| C54 | F56 | 1.360103 |
| C54 | F57 | 1.360657 |
| C58 | F59 | 1.350845 |
| C58 | F61 | 1.360206 |
| C58 | F60 | 1.360877 |
Solvation input
| CPCM Dielectric | -0.08657325Eh |
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 |
| Yb | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2616.64599638 | Eh |
| Nuclear Repulsion | 6478.50265338 | Eh |
| Electronic Energy | -9095.14864976 | Eh |
| One Electron Energy | -16513.94219298 | Eh |
| Two Electron Energy | 7418.79354322 | Eh |
| Potential Energy | -5183.68440559 | Eh |
| Kinetic Energy | 2567.03840921 | Eh |
| Virial Ratio | 2.01932483 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.94297 | 3.13498 | 0.19201 |
| y | -195.94214 | 189.62061 | -6.32152 |
| z | -59.72440 | 58.27828 | -1.44612 |
| μ [Debye] | 16.49033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2616.64599638 | Eh |
| Dispersion correction | -0.09249083 | Eh |
| Final Single Point Energy | -2616.73848721 | Eh |
| CPCM Dielectric | -0.08657325 | Eh |
| Nuclear Repulsion | 6478.50265338 | Eh |
| Zero point vibrational energy | 0.38520856 | Eh |
| Total enthalpy | -2616.30780508 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0771853 | Eh |
| Rotational entropy | 0.01831892 | Eh |
| Translational entropy | 0.02184679 | Eh |
| Final entropy | 0.11735101 | Eh |
| Final Gibbs free energy | -2616.42515609 | Eh |
Report data
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