GENERAL INFO
| Title: | X_position,_CN_group,_Ce_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445980 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16CeN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416152 |
| C1 | H53 | 1.098165 |
| C1 | C2 | 1.388820 |
| C2 | H11 | 1.095482 |
| C2 | C4 | 1.414805 |
| C3 | C7 | 1.445470 |
| C3 | C5 | 1.425902 |
| C4 | C17 | 1.512270 |
| C4 | N6 | 1.338454 |
| C5 | C10 | 1.451090 |
| C5 | N6 | 1.348272 |
| N6 | Ce39 | 2.700598 |
| C7 | C8 | 1.398629 |
| C7 | C54 | 1.430179 |
| C8 | C56 | 1.430153 |
| C8 | C9 | 1.445150 |
| C9 | C10 | 1.425900 |
| C9 | C12 | 1.416204 |
| C10 | N13 | 1.346201 |
| C12 | C15 | 1.388886 |
| C12 | H52 | 1.098129 |
| N13 | C14 | 1.337058 |
| N13 | Ce39 | 2.725540 |
| C14 | C19 | 1.512597 |
| C14 | C15 | 1.415758 |
| C15 | H16 | 1.094965 |
| C17 | N21 | 1.338341 |
| C17 | O18 | 1.265283 |
| O18 | Ce39 | 2.537560 |
| C19 | O20 | 1.265482 |
| C19 | N22 | 1.339760 |
| O20 | Ce39 | 2.521869 |
| N21 | C27 | 1.462033 |
| N21 | C23 | 1.462293 |
| N22 | C35 | 1.462333 |
| N22 | C31 | 1.462910 |
| C23 | H24 | 1.106721 |
| C23 | H25 | 1.100283 |
| C23 | H26 | 1.104607 |
| C27 | H28 | 1.100292 |
| C27 | H29 | 1.103837 |
| C27 | H30 | 1.107562 |
| C31 | H33 | 1.106830 |
| C31 | H34 | 1.104316 |
| C31 | H32 | 1.100397 |
| C35 | H36 | 1.107470 |
| C35 | H37 | 1.104265 |
| C35 | H38 | 1.100000 |
| Ce39 | O42 | 2.616004 |
| Ce39 | O43 | 2.624953 |
| Ce39 | O46 | 2.616998 |
| Ce39 | O51 | 2.649265 |
| Ce39 | O50 | 2.634588 |
| Ce39 | O47 | 2.642866 |
| N40 | O42 | 1.281420 |
| N40 | O43 | 1.279927 |
| N40 | O41 | 1.230741 |
| N44 | O45 | 1.231815 |
| N44 | O47 | 1.277526 |
| N44 | O46 | 1.281744 |
| N48 | O50 | 1.280107 |
| N48 | O49 | 1.233228 |
| N48 | O51 | 1.278122 |
| C54 | N55 | 1.172168 |
| C56 | N57 | 1.172167 |
Solvation input
| CPCM Dielectric | -0.09957649Eh |
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 |
| Ce | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2120.63523260 | Eh |
| Nuclear Repulsion | 5170.48934516 | Eh |
| Electronic Energy | -7291.12457777 | Eh |
| One Electron Energy | -13201.55025986 | Eh |
| Two Electron Energy | 5910.42568210 | Eh |
| Potential Energy | -4197.93150051 | Eh |
| Kinetic Energy | 2077.29626790 | Eh |
| Virial Ratio | 2.02086316 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -122.03730 | 117.55240 | -4.48490 |
| y | -100.78489 | 97.70542 | -3.07947 |
| z | 1.14722 | -0.69970 | 0.44752 |
| μ [Debye] | 13.87500 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2120.6352326 | Eh |
| Dispersion correction | -0.08953503 | Eh |
| Final Single Point Energy | -2120.72476763 | Eh |
| CPCM Dielectric | -0.09957649 | Eh |
| Nuclear Repulsion | 5170.48934516 | Eh |
| Zero point vibrational energy | 0.37270727 | Eh |
| Total enthalpy | -2120.30955018 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07228387 | Eh |
| Rotational entropy | 0.0179898 | Eh |
| Translational entropy | 0.02162418 | Eh |
| Final entropy | 0.11189785 | Eh |
| Final Gibbs free energy | -2120.42144803 | Eh |
Report data
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