GENERAL INFO
| Title: | tetra-Me_Ce_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467158 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26CeN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.399769 |
| C1 | C3 | 1.437569 |
| C1 | C64 | 1.505720 |
| C2 | H51 | 1.096713 |
| C2 | C4 | 1.405017 |
| C3 | C5 | 1.431448 |
| C3 | C7 | 1.455748 |
| C4 | N6 | 1.338673 |
| C4 | C15 | 1.506797 |
| C5 | C10 | 1.453478 |
| C5 | N6 | 1.351751 |
| N6 | Ce37 | 2.645313 |
| C7 | C8 | 1.396487 |
| C7 | C60 | 1.507910 |
| C8 | C9 | 1.453938 |
| C8 | C56 | 1.508838 |
| C9 | C11 | 1.436513 |
| C9 | C10 | 1.430659 |
| C10 | N12 | 1.350298 |
| C11 | C14 | 1.399059 |
| C11 | C52 | 1.506055 |
| N12 | C13 | 1.338582 |
| N12 | Ce37 | 2.678796 |
| C13 | C17 | 1.506012 |
| C13 | C14 | 1.407147 |
| C14 | H50 | 1.096033 |
| C15 | N19 | 1.341185 |
| C15 | O16 | 1.266857 |
| O16 | Ce37 | 2.527106 |
| C17 | O18 | 1.267280 |
| C17 | N20 | 1.343387 |
| O18 | Ce37 | 2.509875 |
| N19 | C25 | 1.460817 |
| N19 | C21 | 1.461533 |
| N20 | C29 | 1.462345 |
| N20 | C33 | 1.461574 |
| C21 | H24 | 1.105018 |
| C21 | H22 | 1.106833 |
| C21 | H23 | 1.100066 |
| C25 | H27 | 1.104395 |
| C25 | H28 | 1.107691 |
| C25 | H26 | 1.100250 |
| C29 | H32 | 1.104661 |
| C29 | H30 | 1.100122 |
| C29 | H31 | 1.107040 |
| C33 | H34 | 1.107715 |
| C33 | H35 | 1.104577 |
| C33 | H36 | 1.100136 |
| Ce37 | O44 | 2.633903 |
| Ce37 | O49 | 2.667582 |
| Ce37 | O48 | 2.656186 |
| Ce37 | O45 | 2.659755 |
| Ce37 | O41 | 2.641171 |
| Ce37 | O40 | 2.630560 |
| N38 | O39 | 1.233523 |
| N38 | O41 | 1.278054 |
| N38 | O40 | 1.280151 |
| N42 | O43 | 1.234513 |
| N42 | O44 | 1.279955 |
| N42 | O45 | 1.276206 |
| N46 | O49 | 1.276970 |
| N46 | O48 | 1.278934 |
| N46 | O47 | 1.235363 |
| C52 | H53 | 1.104609 |
| C52 | H55 | 1.102581 |
| C52 | H54 | 1.107818 |
| C56 | H57 | 1.098160 |
| C56 | H58 | 1.104780 |
| C56 | H59 | 1.108354 |
| C60 | H63 | 1.099698 |
| C60 | H62 | 1.102914 |
| C60 | H61 | 1.108432 |
| C64 | H67 | 1.104263 |
| C64 | H65 | 1.102598 |
| C64 | H66 | 1.107401 |
Solvation input
| CPCM Dielectric | -0.10098074Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
| Ce | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2093.41414182 | Eh |
| Nuclear Repulsion | 5424.29218261 | Eh |
| Electronic Energy | -7517.70632444 | Eh |
| One Electron Energy | -13676.42460695 | Eh |
| Two Electron Energy | 6158.71828251 | Eh |
| Potential Energy | -4143.09532130 | Eh |
| Kinetic Energy | 2049.68117948 | Eh |
| Virial Ratio | 2.02133647 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.95252 | -0.04927 | 0.90325 |
| y | -195.83632 | 184.83079 | -11.00553 |
| z | -60.75059 | 58.03233 | -2.71826 |
| μ [Debye] | 28.90580 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2093.41414182 | Eh |
| Dispersion correction | -0.10015121 | Eh |
| Final Single Point Energy | -2093.51429303 | Eh |
| CPCM Dielectric | -0.10098074 | Eh |
| Nuclear Repulsion | 5424.29218261 | Eh |
| Zero point vibrational energy | 0.48278576 | Eh |
| Total enthalpy | -2092.9862477 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07694779 | Eh |
| Rotational entropy | 0.0179803 | Eh |
| Translational entropy | 0.02163647 | Eh |
| Final entropy | 0.11656456 | Eh |
| Final Gibbs free energy | -2093.10281226 | Eh |
Report data
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