GENERAL INFO
| Title: | Y_position,_F_group,_Yb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445908 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H16F2N7O11Yb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F54 | 1.339976 |
| C1 | C3 | 1.416457 |
| C1 | C2 | 1.388552 |
| C2 | H11 | 1.094595 |
| C2 | C4 | 1.413115 |
| C3 | C7 | 1.435767 |
| C3 | C5 | 1.425122 |
| C4 | N6 | 1.339232 |
| C4 | C19 | 1.512278 |
| C5 | N6 | 1.348468 |
| C5 | C10 | 1.445990 |
| N6 | Yb41 | 2.492278 |
| C7 | H12 | 1.096914 |
| C7 | C8 | 1.376840 |
| C8 | H13 | 1.096919 |
| C8 | C9 | 1.435428 |
| C9 | C10 | 1.425161 |
| C9 | C14 | 1.416602 |
| C10 | N15 | 1.345716 |
| C14 | F55 | 1.340966 |
| C14 | C17 | 1.388244 |
| N15 | C16 | 1.336808 |
| N15 | Yb41 | 2.536708 |
| C16 | C21 | 1.512371 |
| C16 | C17 | 1.415184 |
| C17 | H18 | 1.094096 |
| C19 | N23 | 1.339463 |
| C19 | O20 | 1.266015 |
| O20 | Yb41 | 2.380241 |
| C21 | O22 | 1.265989 |
| C21 | N24 | 1.340912 |
| O22 | Yb41 | 2.367845 |
| N23 | C29 | 1.462184 |
| N23 | C25 | 1.462164 |
| N24 | C37 | 1.462898 |
| N24 | C33 | 1.462438 |
| C25 | H28 | 1.104186 |
| C25 | H26 | 1.107202 |
| C25 | H27 | 1.100196 |
| C29 | H32 | 1.107649 |
| C29 | H31 | 1.103818 |
| C29 | H30 | 1.100303 |
| C33 | H34 | 1.100549 |
| C33 | H36 | 1.103864 |
| C33 | H35 | 1.107278 |
| C37 | H40 | 1.100071 |
| C37 | H39 | 1.104163 |
| C37 | H38 | 1.107566 |
| Yb41 | O49 | 2.529573 |
| Yb41 | N46 | 2.929788 |
| Yb41 | N50 | 2.925909 |
| Yb41 | O53 | 2.481143 |
| Yb41 | O52 | 2.510890 |
| Yb41 | O48 | 2.468385 |
| Yb41 | O45 | 2.471456 |
| Yb41 | O44 | 2.462035 |
| Yb41 | N42 | 2.894767 |
| N42 | O45 | 1.278628 |
| N42 | O43 | 1.231714 |
| N42 | O44 | 1.278149 |
| N46 | O47 | 1.232792 |
| N46 | O49 | 1.274234 |
| N46 | O48 | 1.280663 |
| N50 | O53 | 1.277970 |
| N50 | O52 | 1.276637 |
| N50 | O51 | 1.233725 |
Solvation input
| CPCM Dielectric | -0.08955032Eh |
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 | -2141.81875187 | Eh |
| Nuclear Repulsion | 5118.50144424 | Eh |
| Electronic Energy | -7260.32019611 | Eh |
| One Electron Energy | -13142.87110570 | Eh |
| Two Electron Energy | 5882.55090959 | Eh |
| Potential Energy | -4237.40524947 | Eh |
| Kinetic Energy | 2095.58649760 | Eh |
| Virial Ratio | 2.02206173 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.79159 | 8.36249 | 0.57089 |
| y | -132.41284 | 124.97858 | -7.43426 |
| z | -40.46936 | 38.65355 | -1.81580 |
| μ [Debye] | 19.50592 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.81875187 | Eh |
| Dispersion correction | -0.08309764 | Eh |
| Final Single Point Energy | -2141.90184951 | Eh |
| CPCM Dielectric | -0.08955032 | Eh |
| Nuclear Repulsion | 5118.50144424 | Eh |
| Zero point vibrational energy | 0.36158231 | Eh |
| Total enthalpy | -2141.50064576 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06602947 | Eh |
| Rotational entropy | 0.017776 | Eh |
| Translational entropy | 0.02166195 | Eh |
| Final entropy | 0.10546742 | Eh |
| Final Gibbs free energy | -2141.60611318 | Eh |
Report data
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