GENERAL INFO
| Title: | X_position,_CN_group,_Pr_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438521 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16N9O11Pr |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416086 |
| C1 | H53 | 1.098167 |
| C1 | C2 | 1.388942 |
| C2 | H11 | 1.095415 |
| C2 | C4 | 1.414816 |
| C3 | C7 | 1.445594 |
| C3 | C5 | 1.425761 |
| C4 | C17 | 1.512413 |
| C4 | N6 | 1.338819 |
| C5 | C10 | 1.450967 |
| C5 | N6 | 1.348295 |
| N6 | Pr39 | 2.682852 |
| C7 | C8 | 1.398681 |
| C7 | C54 | 1.430178 |
| C8 | C56 | 1.430148 |
| C8 | C9 | 1.445215 |
| C9 | C10 | 1.425751 |
| C9 | C12 | 1.416166 |
| C10 | N13 | 1.346039 |
| C12 | C15 | 1.389006 |
| C12 | H52 | 1.098126 |
| N13 | C14 | 1.337217 |
| N13 | Pr39 | 2.709133 |
| C14 | C19 | 1.512638 |
| C14 | C15 | 1.415807 |
| C15 | H16 | 1.094867 |
| C17 | N21 | 1.338323 |
| C17 | O18 | 1.265445 |
| O18 | Pr39 | 2.521986 |
| C19 | O20 | 1.265710 |
| C19 | N22 | 1.339781 |
| O20 | Pr39 | 2.506062 |
| N21 | C27 | 1.462163 |
| N21 | C23 | 1.462427 |
| N22 | C35 | 1.462461 |
| N22 | C31 | 1.463028 |
| C23 | H24 | 1.106714 |
| C23 | H25 | 1.100272 |
| C23 | H26 | 1.104597 |
| C27 | H29 | 1.103813 |
| C27 | H30 | 1.107567 |
| C27 | H28 | 1.100300 |
| C31 | H33 | 1.106840 |
| C31 | H34 | 1.104302 |
| C31 | H32 | 1.100396 |
| C35 | H36 | 1.107452 |
| C35 | H37 | 1.104274 |
| C35 | H38 | 1.099981 |
| Pr39 | O42 | 2.595893 |
| Pr39 | O43 | 2.605089 |
| Pr39 | O46 | 2.597657 |
| Pr39 | O51 | 2.628634 |
| Pr39 | O50 | 2.616866 |
| Pr39 | O47 | 2.624008 |
| N40 | O42 | 1.281209 |
| N40 | O43 | 1.280049 |
| N40 | O41 | 1.230505 |
| N44 | O47 | 1.277483 |
| N44 | O45 | 1.231621 |
| N44 | O46 | 1.281565 |
| N48 | O50 | 1.279975 |
| N48 | O49 | 1.233107 |
| N48 | O51 | 1.278024 |
| C54 | N55 | 1.172169 |
| C56 | N57 | 1.172167 |
Solvation input
| CPCM Dielectric | -0.09953173Eh |
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 |
| Pr | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2121.26994047 | Eh |
| Nuclear Repulsion | 5182.39440762 | Eh |
| Electronic Energy | -7303.66434809 | Eh |
| One Electron Energy | -13226.48825596 | Eh |
| Two Electron Energy | 5922.82390787 | Eh |
| Potential Energy | -4198.89051800 | Eh |
| Kinetic Energy | 2077.62057753 | Eh |
| Virial Ratio | 2.02100930 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -120.40647 | 116.07297 | -4.33351 |
| y | -101.55935 | 98.43815 | -3.12120 |
| z | 1.13860 | -0.68667 | 0.45193 |
| μ [Debye] | 13.62305 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2121.26994047 | Eh |
| Dispersion correction | -0.08876695 | Eh |
| Final Single Point Energy | -2121.35870742 | Eh |
| CPCM Dielectric | -0.09953173 | Eh |
| Nuclear Repulsion | 5182.39440762 | Eh |
| Zero point vibrational energy | 0.37295014 | Eh |
| Total enthalpy | -2120.94339206 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07184778 | Eh |
| Rotational entropy | 0.01798298 | Eh |
| Translational entropy | 0.02162578 | Eh |
| Final entropy | 0.11145654 | Eh |
| Final Gibbs free energy | -2121.0548486 | Eh |
Report data
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