GENERAL INFO
| Title: | X_position,_CN_group,_Dy_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438393 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16DyN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416139 |
| C1 | H53 | 1.098140 |
| C1 | C2 | 1.390043 |
| C2 | H11 | 1.094851 |
| C2 | C4 | 1.415195 |
| C3 | C7 | 1.446216 |
| C3 | C5 | 1.423883 |
| C4 | C17 | 1.512579 |
| C4 | N6 | 1.338670 |
| C5 | C10 | 1.448314 |
| C5 | N6 | 1.346952 |
| N6 | Dy39 | 2.549946 |
| C7 | C8 | 1.399627 |
| C7 | C54 | 1.430106 |
| C8 | C56 | 1.430076 |
| C8 | C9 | 1.445788 |
| C9 | C10 | 1.423892 |
| C9 | C12 | 1.416138 |
| C10 | N13 | 1.344401 |
| C12 | C15 | 1.390047 |
| C12 | H52 | 1.098100 |
| N13 | C14 | 1.336731 |
| N13 | Dy39 | 2.588873 |
| C14 | C19 | 1.512929 |
| C14 | C15 | 1.416634 |
| C15 | H16 | 1.094179 |
| C17 | N21 | 1.338386 |
| C17 | O18 | 1.265981 |
| O18 | Dy39 | 2.425535 |
| C19 | N22 | 1.339716 |
| C19 | O20 | 1.266034 |
| O20 | Dy39 | 2.406545 |
| N21 | C27 | 1.462131 |
| N21 | C23 | 1.462491 |
| N22 | C31 | 1.462899 |
| N22 | C35 | 1.463024 |
| C23 | H26 | 1.104427 |
| C23 | H24 | 1.106811 |
| C23 | H25 | 1.100241 |
| C27 | H29 | 1.103844 |
| C27 | H30 | 1.107585 |
| C27 | H28 | 1.100141 |
| C31 | H33 | 1.106874 |
| C31 | H34 | 1.104125 |
| C31 | H32 | 1.100439 |
| C35 | H37 | 1.104019 |
| C35 | H36 | 1.107497 |
| C35 | H38 | 1.100141 |
| Dy39 | O51 | 2.521113 |
| Dy39 | O50 | 2.537270 |
| Dy39 | O42 | 2.497783 |
| Dy39 | O43 | 2.511349 |
| Dy39 | O46 | 2.509640 |
| Dy39 | O47 | 2.546258 |
| N40 | O41 | 1.230881 |
| N40 | O42 | 1.279646 |
| N40 | O43 | 1.279197 |
| N44 | O46 | 1.280902 |
| N44 | O47 | 1.276246 |
| N44 | O45 | 1.231582 |
| N48 | O50 | 1.278009 |
| N48 | O49 | 1.232867 |
| N48 | O51 | 1.278493 |
| C54 | N55 | 1.172161 |
| C56 | N57 | 1.172163 |
Solvation input
| CPCM Dielectric | -0.10022922Eh |
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 |
| Dy | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2125.47151739 | Eh |
| Nuclear Repulsion | 5258.55784637 | Eh |
| Electronic Energy | -7384.02936375 | Eh |
| One Electron Energy | -13386.05500113 | Eh |
| Two Electron Energy | 6002.02563738 | Eh |
| Potential Energy | -4205.27868461 | Eh |
| Kinetic Energy | 2079.80716723 | Eh |
| Virial Ratio | 2.02195605 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -119.84096 | 116.67518 | -3.16578 |
| y | -118.46111 | 115.04477 | -3.41634 |
| z | 0.57945 | -0.00297 | 0.57649 |
| μ [Debye] | 11.92910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2125.47151739 | Eh |
| Dispersion correction | -0.09024774 | Eh |
| Final Single Point Energy | -2125.56176513 | Eh |
| CPCM Dielectric | -0.10022922 | Eh |
| Nuclear Repulsion | 5258.55784637 | Eh |
| Zero point vibrational energy | 0.37384979 | Eh |
| Total enthalpy | -2125.1460006 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07063304 | Eh |
| Rotational entropy | 0.01794236 | Eh |
| Translational entropy | 0.02166885 | Eh |
| Final entropy | 0.11024425 | Eh |
| Final Gibbs free energy | -2125.25624486 | Eh |
Report data
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