GENERAL INFO
| Title: | X_position,_CF3_group,_Yb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438673 |
| 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 | C2 | 1.390032 |
| C1 | H53 | 1.094671 |
| C1 | C3 | 1.421447 |
| C2 | H11 | 1.094662 |
| C2 | C4 | 1.413039 |
| C3 | C7 | 1.452939 |
| C3 | C5 | 1.422489 |
| C4 | C17 | 1.511539 |
| C4 | N6 | 1.337372 |
| C5 | C10 | 1.444620 |
| C5 | N6 | 1.348417 |
| N6 | Yb39 | 2.491964 |
| C7 | C58 | 1.532969 |
| C7 | C8 | 1.391288 |
| C8 | C54 | 1.531181 |
| C8 | C9 | 1.453549 |
| C9 | C12 | 1.421897 |
| C9 | C10 | 1.424690 |
| C10 | N13 | 1.345565 |
| C12 | H52 | 1.093799 |
| C12 | C15 | 1.390197 |
| N13 | C14 | 1.335611 |
| N13 | Yb39 | 2.535841 |
| C14 | C19 | 1.512072 |
| C14 | C15 | 1.413605 |
| C15 | H16 | 1.093783 |
| C17 | N21 | 1.338973 |
| C17 | O18 | 1.266408 |
| O18 | Yb39 | 2.374283 |
| C19 | O20 | 1.266311 |
| C19 | N22 | 1.339931 |
| O20 | Yb39 | 2.358731 |
| N21 | C23 | 1.462317 |
| N21 | C27 | 1.462156 |
| N22 | C35 | 1.463035 |
| N22 | C31 | 1.462797 |
| C23 | H24 | 1.106876 |
| C23 | H26 | 1.104365 |
| C23 | H25 | 1.100293 |
| C27 | H29 | 1.103845 |
| C27 | H28 | 1.100183 |
| C27 | H30 | 1.107599 |
| C31 | H33 | 1.107004 |
| C31 | H34 | 1.103937 |
| C31 | H32 | 1.100546 |
| C35 | H38 | 1.100035 |
| C35 | H37 | 1.104219 |
| C35 | H36 | 1.107470 |
| Yb39 | N48 | 2.919689 |
| Yb39 | O51 | 2.465412 |
| Yb39 | O50 | 2.514451 |
| Yb39 | N40 | 2.895521 |
| Yb39 | O42 | 2.463073 |
| Yb39 | O43 | 2.471963 |
| Yb39 | O47 | 2.533069 |
| Yb39 | O46 | 2.471431 |
| Yb39 | N44 | 2.933458 |
| N40 | O41 | 1.231681 |
| N40 | O42 | 1.277938 |
| N40 | O43 | 1.278840 |
| N44 | O45 | 1.232419 |
| N44 | O46 | 1.281134 |
| N44 | O47 | 1.274170 |
| N48 | O49 | 1.233008 |
| N48 | O51 | 1.279638 |
| N48 | O50 | 1.275993 |
| C54 | F56 | 1.348733 |
| C54 | F55 | 1.358111 |
| C54 | F57 | 1.362247 |
| C58 | F60 | 1.356382 |
| C58 | F59 | 1.360156 |
| C58 | F61 | 1.352976 |
Solvation input
| CPCM Dielectric | -0.09034202Eh |
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 | -2616.62815998 | Eh |
| Nuclear Repulsion | 6525.03518009 | Eh |
| Electronic Energy | -9141.66334007 | Eh |
| One Electron Energy | -16607.78458852 | Eh |
| Two Electron Energy | 7466.12124845 | Eh |
| Potential Energy | -5183.63097632 | Eh |
| Kinetic Energy | 2567.00281634 | Eh |
| Virial Ratio | 2.01933202 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -148.40614 | 144.76213 | -3.64401 |
| y | -166.85815 | 161.83272 | -5.02543 |
| z | 0.37606 | 0.10740 | 0.48346 |
| μ [Debye] | 15.82614 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2616.62815998 | Eh |
| Dispersion correction | -0.09307652 | Eh |
| Final Single Point Energy | -2616.7212365 | Eh |
| CPCM Dielectric | -0.09034202 | Eh |
| Nuclear Repulsion | 6525.03518009 | Eh |
| Zero point vibrational energy | 0.38495846 | Eh |
| Total enthalpy | -2616.29093878 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07664893 | Eh |
| Rotational entropy | 0.01829329 | Eh |
| Translational entropy | 0.02184679 | Eh |
| Final entropy | 0.11678901 | Eh |
| Final Gibbs free energy | -2616.40772779 | Eh |
Report data
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