GENERAL INFO
| Title: | Y_position,_Me_group,_Er_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445940 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22ErN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.431050 |
| C1 | C54 | 1.498550 |
| C1 | C2 | 1.399074 |
| C2 | H11 | 1.095382 |
| C2 | C4 | 1.411695 |
| C3 | C7 | 1.437688 |
| C3 | C5 | 1.424925 |
| C4 | N6 | 1.338390 |
| C4 | C19 | 1.509388 |
| C5 | N6 | 1.350142 |
| C5 | C10 | 1.447804 |
| N6 | Er41 | 2.498232 |
| C7 | C8 | 1.377599 |
| C7 | H12 | 1.096865 |
| C8 | H13 | 1.096784 |
| C8 | C9 | 1.437133 |
| C9 | C10 | 1.424687 |
| C9 | C14 | 1.430832 |
| C10 | N15 | 1.347700 |
| C14 | C17 | 1.398745 |
| C14 | C58 | 1.498983 |
| N15 | C16 | 1.336479 |
| N15 | Er41 | 2.539968 |
| C16 | C21 | 1.509646 |
| C16 | C17 | 1.413881 |
| C17 | H18 | 1.094516 |
| C19 | N23 | 1.340551 |
| C19 | O20 | 1.267108 |
| O20 | Er41 | 2.407158 |
| C21 | O22 | 1.267274 |
| C21 | N24 | 1.342312 |
| O22 | Er41 | 2.388792 |
| N23 | C29 | 1.461391 |
| N23 | C25 | 1.461774 |
| N24 | C33 | 1.462091 |
| N24 | C37 | 1.462221 |
| C25 | H26 | 1.107009 |
| C25 | H28 | 1.104717 |
| C25 | H27 | 1.099998 |
| C29 | H31 | 1.103935 |
| C29 | H32 | 1.107812 |
| C29 | H30 | 1.100462 |
| C33 | H34 | 1.100382 |
| C33 | H36 | 1.104249 |
| C33 | H35 | 1.107195 |
| C37 | H40 | 1.100079 |
| C37 | H39 | 1.104321 |
| C37 | H38 | 1.107701 |
| Er41 | O53 | 2.520489 |
| Er41 | O52 | 2.533850 |
| Er41 | O48 | 2.494753 |
| Er41 | O49 | 2.543436 |
| Er41 | O44 | 2.486366 |
| Er41 | O45 | 2.494240 |
| N42 | O44 | 1.278569 |
| N42 | O43 | 1.232389 |
| N42 | O45 | 1.278160 |
| N46 | O47 | 1.233589 |
| N46 | O49 | 1.274434 |
| N46 | O48 | 1.280073 |
| N50 | O53 | 1.276653 |
| N50 | O52 | 1.277014 |
| N50 | O51 | 1.234936 |
| C54 | H57 | 1.102232 |
| C54 | H55 | 1.107945 |
| C54 | H56 | 1.107868 |
| C58 | H61 | 1.102354 |
| C58 | H60 | 1.107833 |
| C58 | H59 | 1.108053 |
Solvation input
| CPCM Dielectric | -0.09754738Eh |
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 |
| Er | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2020.96688792 | Eh |
| Nuclear Repulsion | 5087.86596816 | Eh |
| Electronic Energy | -7108.83285608 | Eh |
| One Electron Energy | -12910.40030341 | Eh |
| Two Electron Energy | 5801.56744733 | Eh |
| Potential Energy | -3996.37241556 | Eh |
| Kinetic Energy | 1975.40552764 | Eh |
| Virial Ratio | 2.02306431 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.76591 | 9.30635 | 0.54044 |
| y | -159.11504 | 149.49195 | -9.62310 |
| z | -48.18232 | 45.74484 | -2.43748 |
| μ [Debye] | 25.26979 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2020.96688792 | Eh |
| Dispersion correction | -0.09032101 | Eh |
| Final Single Point Energy | -2021.05720892 | Eh |
| CPCM Dielectric | -0.09754738 | Eh |
| Nuclear Repulsion | 5087.86596816 | Eh |
| Zero point vibrational energy | 0.43103308 | Eh |
| Total enthalpy | -2020.58487942 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06924352 | Eh |
| Rotational entropy | 0.01775906 | Eh |
| Translational entropy | 0.02163463 | Eh |
| Final entropy | 0.10863722 | Eh |
| Final Gibbs free energy | -2020.69351664 | Eh |
Report data
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