GENERAL INFO
| Title: | X_position,_Me_group,_Dy_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438744 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22DyN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.392201 |
| C1 | H53 | 1.096082 |
| C1 | C3 | 1.419477 |
| C2 | H11 | 1.094901 |
| C2 | C4 | 1.412962 |
| C3 | C7 | 1.455460 |
| C3 | C5 | 1.424451 |
| C4 | C17 | 1.508579 |
| C4 | N6 | 1.339458 |
| C5 | C10 | 1.444838 |
| C5 | N6 | 1.348741 |
| N6 | Dy39 | 2.523082 |
| C7 | C8 | 1.394313 |
| C7 | C58 | 1.504623 |
| C8 | C9 | 1.454797 |
| C8 | C54 | 1.504633 |
| C9 | C12 | 1.419365 |
| C9 | C10 | 1.424379 |
| C10 | N13 | 1.346605 |
| C12 | H52 | 1.096054 |
| C12 | C15 | 1.391971 |
| N13 | C14 | 1.338227 |
| N13 | Dy39 | 2.559202 |
| C14 | C19 | 1.508913 |
| C14 | C15 | 1.414611 |
| C15 | H16 | 1.094080 |
| C17 | O18 | 1.267561 |
| C17 | N21 | 1.340984 |
| O18 | Dy39 | 2.422802 |
| C19 | O20 | 1.267629 |
| C19 | N22 | 1.342462 |
| O20 | Dy39 | 2.404152 |
| N21 | C27 | 1.461612 |
| N21 | C23 | 1.461952 |
| N22 | C31 | 1.462270 |
| N22 | C35 | 1.462436 |
| C23 | H26 | 1.104604 |
| C23 | H25 | 1.100226 |
| C23 | H24 | 1.107035 |
| C27 | H29 | 1.104001 |
| C27 | H28 | 1.100244 |
| C27 | H30 | 1.107782 |
| C31 | H34 | 1.104183 |
| C31 | H33 | 1.107133 |
| C31 | H32 | 1.100506 |
| C35 | H36 | 1.107650 |
| C35 | H38 | 1.100067 |
| C35 | H37 | 1.104418 |
| Dy39 | O51 | 2.530993 |
| Dy39 | O50 | 2.553293 |
| Dy39 | O42 | 2.510213 |
| Dy39 | O43 | 2.519739 |
| Dy39 | O47 | 2.563093 |
| Dy39 | O46 | 2.522557 |
| N40 | O42 | 1.278873 |
| N40 | O43 | 1.278022 |
| N40 | O41 | 1.232722 |
| N44 | O47 | 1.274818 |
| N44 | O45 | 1.233796 |
| N44 | O46 | 1.279820 |
| N48 | O49 | 1.234398 |
| N48 | O50 | 1.276897 |
| N48 | O51 | 1.278072 |
| C54 | H56 | 1.108625 |
| C54 | H57 | 1.107766 |
| C54 | H55 | 1.098745 |
| C58 | H59 | 1.108615 |
| C58 | H61 | 1.107762 |
| C58 | H60 | 1.098749 |
Solvation input
| CPCM Dielectric | -0.09667301Eh |
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 | -2019.79416092 | Eh |
| Nuclear Repulsion | 5068.99699840 | Eh |
| Electronic Energy | -7088.79115933 | Eh |
| One Electron Energy | -12870.48808709 | Eh |
| Two Electron Energy | 5781.69692776 | Eh |
| Potential Energy | -3994.59337891 | Eh |
| Kinetic Energy | 1974.79921798 | Eh |
| Virial Ratio | 2.02278457 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -120.34693 | 114.40860 | -5.93834 |
| y | -128.51480 | 120.63037 | -7.88443 |
| z | 0.26361 | 0.34573 | 0.60934 |
| μ [Debye] | 25.13675 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2019.79416092 | Eh |
| Dispersion correction | -0.09158765 | Eh |
| Final Single Point Energy | -2019.88574857 | Eh |
| CPCM Dielectric | -0.09667301 | Eh |
| Nuclear Repulsion | 5068.9969984 | Eh |
| Zero point vibrational energy | 0.43117525 | Eh |
| Total enthalpy | -2019.41337756 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0688327 | Eh |
| Rotational entropy | 0.01778058 | Eh |
| Translational entropy | 0.02162502 | Eh |
| Final entropy | 0.10823829 | Eh |
| Final Gibbs free energy | -2019.52161585 | Eh |
Report data
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