GENERAL INFO
| Title: | Y_position,_CN_group,_Ce_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445890 |
| 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 | C56 | 1.433788 |
| C1 | C3 | 1.429645 |
| C1 | C2 | 1.398824 |
| C2 | C4 | 1.411767 |
| C2 | H11 | 1.095301 |
| C3 | C5 | 1.427658 |
| C3 | C7 | 1.433575 |
| C4 | N6 | 1.337410 |
| C4 | C19 | 1.511871 |
| C5 | C10 | 1.451557 |
| C5 | N6 | 1.348573 |
| N6 | Ce41 | 2.688981 |
| C7 | H12 | 1.098113 |
| C7 | C8 | 1.375717 |
| C8 | H13 | 1.097977 |
| C8 | C9 | 1.433251 |
| C9 | C10 | 1.427146 |
| C9 | C14 | 1.429619 |
| C10 | N15 | 1.346870 |
| C14 | C17 | 1.398794 |
| C14 | C54 | 1.433664 |
| N15 | C16 | 1.336194 |
| N15 | Ce41 | 2.723359 |
| C16 | C21 | 1.512005 |
| C16 | C17 | 1.413409 |
| C17 | H18 | 1.094883 |
| C19 | N23 | 1.338166 |
| C19 | O20 | 1.265050 |
| O20 | Ce41 | 2.538785 |
| C21 | O22 | 1.265279 |
| C21 | N24 | 1.339727 |
| O22 | Ce41 | 2.520546 |
| N23 | C29 | 1.461782 |
| N23 | C25 | 1.462389 |
| N24 | C37 | 1.462362 |
| N24 | C33 | 1.462918 |
| C25 | H28 | 1.104675 |
| C25 | H26 | 1.106721 |
| C25 | H27 | 1.100558 |
| C29 | H32 | 1.107514 |
| C29 | H31 | 1.103999 |
| C29 | H30 | 1.100230 |
| C33 | H35 | 1.106734 |
| C33 | H36 | 1.104520 |
| C33 | H34 | 1.100366 |
| C37 | H38 | 1.107498 |
| C37 | H39 | 1.104033 |
| C37 | H40 | 1.100255 |
| Ce41 | O44 | 2.614963 |
| Ce41 | O45 | 2.624218 |
| Ce41 | O53 | 2.639199 |
| Ce41 | O52 | 2.638472 |
| Ce41 | O48 | 2.622287 |
| Ce41 | O49 | 2.644609 |
| N42 | O44 | 1.281280 |
| N42 | O45 | 1.280011 |
| N42 | O43 | 1.230696 |
| N46 | O49 | 1.277531 |
| N46 | O47 | 1.231933 |
| N46 | O48 | 1.281051 |
| N50 | O53 | 1.278945 |
| N50 | O52 | 1.279600 |
| N50 | O51 | 1.233010 |
| C54 | N55 | 1.171588 |
| C56 | N57 | 1.171552 |
Solvation input
| CPCM Dielectric | -0.09738078Eh |
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 | -2120.63406369 | Eh |
| Nuclear Repulsion | 5177.78714601 | Eh |
| Electronic Energy | -7298.42120970 | Eh |
| One Electron Energy | -13215.81230965 | Eh |
| Two Electron Energy | 5917.39109995 | Eh |
| Potential Energy | -4197.92505976 | Eh |
| Kinetic Energy | 2077.29099607 | Eh |
| Virial Ratio | 2.02086519 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.03707 | 23.82206 | -1.21501 |
| y | -143.45677 | 137.74096 | -5.71581 |
| z | -42.43879 | 41.34189 | -1.09691 |
| μ [Debye] | 15.11246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2120.63406369 | Eh |
| Dispersion correction | -0.08936638 | Eh |
| Final Single Point Energy | -2120.72343007 | Eh |
| CPCM Dielectric | -0.09738078 | Eh |
| Nuclear Repulsion | 5177.78714601 | Eh |
| Zero point vibrational energy | 0.37275332 | Eh |
| Total enthalpy | -2120.30822447 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07223074 | Eh |
| Rotational entropy | 0.01797911 | Eh |
| Translational entropy | 0.02162418 | Eh |
| Final entropy | 0.11183403 | Eh |
| Final Gibbs free energy | -2120.4200585 | Eh |
Report data
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