GENERAL INFO
| Title: | X_position,_F_group,_Yb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445998 |
| 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 | C3 | 1.415528 |
| C1 | H53 | 1.097109 |
| C1 | C2 | 1.391871 |
| C2 | H11 | 1.094574 |
| C2 | C4 | 1.416140 |
| C3 | C7 | 1.434074 |
| C3 | C5 | 1.425668 |
| C4 | C17 | 1.510700 |
| C4 | N6 | 1.339114 |
| C5 | C10 | 1.446293 |
| C5 | N6 | 1.345771 |
| N6 | Yb39 | 2.491607 |
| C7 | C8 | 1.379226 |
| C7 | F55 | 1.341669 |
| C8 | F54 | 1.341800 |
| C8 | C9 | 1.433553 |
| C9 | C10 | 1.425727 |
| C9 | C12 | 1.415599 |
| C10 | N13 | 1.343208 |
| C12 | C15 | 1.391804 |
| C12 | H52 | 1.097097 |
| N13 | C14 | 1.337351 |
| N13 | Yb39 | 2.531990 |
| C14 | C19 | 1.511615 |
| C14 | C15 | 1.417811 |
| C15 | H16 | 1.093754 |
| C17 | N21 | 1.339815 |
| C17 | O18 | 1.267020 |
| O18 | Yb39 | 2.381486 |
| C19 | N22 | 1.341302 |
| C19 | O20 | 1.266921 |
| O20 | Yb39 | 2.363607 |
| N21 | C27 | 1.462044 |
| N21 | C23 | 1.462048 |
| N22 | C31 | 1.462558 |
| N22 | C35 | 1.462795 |
| C23 | H24 | 1.106998 |
| C23 | H25 | 1.100339 |
| C23 | H26 | 1.104451 |
| C27 | H29 | 1.103853 |
| C27 | H30 | 1.107696 |
| C27 | H28 | 1.100240 |
| C31 | H33 | 1.107162 |
| C31 | H34 | 1.103960 |
| C31 | H32 | 1.100620 |
| C35 | H36 | 1.107554 |
| C35 | H38 | 1.100046 |
| C35 | H37 | 1.104380 |
| Yb39 | N48 | 2.922261 |
| Yb39 | O51 | 2.470161 |
| Yb39 | O50 | 2.514757 |
| Yb39 | O43 | 2.471327 |
| Yb39 | O42 | 2.464421 |
| Yb39 | N40 | 2.895822 |
| Yb39 | O47 | 2.530550 |
| Yb39 | N44 | 2.934014 |
| Yb39 | O46 | 2.475457 |
| N40 | O41 | 1.231867 |
| N40 | O43 | 1.278743 |
| N40 | O42 | 1.277856 |
| N44 | O45 | 1.232817 |
| N44 | O47 | 1.274350 |
| N44 | O46 | 1.280412 |
| N48 | O49 | 1.233330 |
| N48 | O50 | 1.276033 |
| N48 | O51 | 1.279184 |
Solvation input
| CPCM Dielectric | -0.09029552Eh |
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 | -2141.81037345 | Eh |
| Nuclear Repulsion | 5115.98922346 | Eh |
| Electronic Energy | -7257.79959691 | Eh |
| One Electron Energy | -13137.92240800 | Eh |
| Two Electron Energy | 5880.12281108 | Eh |
| Potential Energy | -4237.37528879 | Eh |
| Kinetic Energy | 2095.56491533 | Eh |
| Virial Ratio | 2.02206825 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -100.56032 | 96.16953 | -4.39079 |
| y | -100.36579 | 94.52015 | -5.84565 |
| z | 0.40613 | 0.14718 | 0.55331 |
| μ [Debye] | 18.63621 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.81037345 | Eh |
| Dispersion correction | -0.08320419 | Eh |
| Final Single Point Energy | -2141.89357764 | Eh |
| CPCM Dielectric | -0.09029552 | Eh |
| Nuclear Repulsion | 5115.98922346 | Eh |
| Zero point vibrational energy | 0.36167953 | Eh |
| Total enthalpy | -2141.4922461 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06595401 | Eh |
| Rotational entropy | 0.01779001 | Eh |
| Translational entropy | 0.02166195 | Eh |
| Final entropy | 0.10540597 | Eh |
| Final Gibbs free energy | -2141.59765207 | Eh |
Report data
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