GENERAL INFO
| Title: | Y_position,_OMe_group,_Dy_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445957 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22DyN7O13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O59 | 1.335527 |
| C1 | C3 | 1.435011 |
| C1 | C2 | 1.404143 |
| C2 | H11 | 1.093057 |
| C2 | C4 | 1.408582 |
| C3 | C7 | 1.432558 |
| C3 | C5 | 1.420711 |
| C4 | N6 | 1.339146 |
| C4 | C19 | 1.510353 |
| C5 | N6 | 1.353511 |
| C5 | C10 | 1.445964 |
| N6 | Dy41 | 2.516994 |
| C7 | H12 | 1.096530 |
| C7 | C8 | 1.379423 |
| C8 | C9 | 1.432106 |
| C8 | H13 | 1.096498 |
| C9 | C14 | 1.434430 |
| C9 | C10 | 1.420878 |
| C10 | N15 | 1.351018 |
| C14 | O54 | 1.336740 |
| C14 | C17 | 1.403440 |
| N15 | C16 | 1.337294 |
| N15 | Dy41 | 2.558045 |
| C16 | C21 | 1.510846 |
| C16 | C17 | 1.411061 |
| C17 | H18 | 1.091915 |
| C19 | N23 | 1.340650 |
| C19 | O20 | 1.266597 |
| O20 | Dy41 | 2.437472 |
| C21 | O22 | 1.266994 |
| C21 | N24 | 1.342523 |
| O22 | Dy41 | 2.416291 |
| N23 | C29 | 1.461466 |
| N23 | C25 | 1.462046 |
| N24 | C37 | 1.462305 |
| N24 | C33 | 1.462433 |
| C25 | H26 | 1.107097 |
| C25 | H28 | 1.104666 |
| C25 | H27 | 1.100026 |
| C29 | H31 | 1.103961 |
| C29 | H32 | 1.107791 |
| C29 | H30 | 1.100426 |
| C33 | H35 | 1.107282 |
| C33 | H36 | 1.104181 |
| C33 | H34 | 1.100387 |
| C37 | H39 | 1.104402 |
| C37 | H40 | 1.100006 |
| C37 | H38 | 1.107649 |
| Dy41 | O53 | 2.558368 |
| Dy41 | O52 | 2.550952 |
| Dy41 | O48 | 2.518248 |
| Dy41 | O49 | 2.555184 |
| Dy41 | O45 | 2.519620 |
| Dy41 | O44 | 2.507617 |
| N42 | O43 | 1.232466 |
| N42 | O45 | 1.278042 |
| N42 | O44 | 1.279232 |
| N46 | O48 | 1.279769 |
| N46 | O47 | 1.233796 |
| N46 | O49 | 1.275000 |
| N50 | O53 | 1.275333 |
| N50 | O52 | 1.277995 |
| N50 | O51 | 1.235575 |
| O54 | C55 | 1.438206 |
| C55 | H56 | 1.106895 |
| C55 | H58 | 1.100149 |
| C55 | H57 | 1.107036 |
| O59 | C60 | 1.438787 |
| C60 | H62 | 1.106897 |
| C60 | H63 | 1.100082 |
| C60 | H61 | 1.106765 |
Solvation input
| CPCM Dielectric | -0.10257330Eh |
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 | -2169.98325856 | Eh |
| Nuclear Repulsion | 5497.27097184 | Eh |
| Electronic Energy | -7667.25423040 | Eh |
| One Electron Energy | -13932.62904464 | Eh |
| Two Electron Energy | 6265.37481425 | Eh |
| Potential Energy | -4293.82763016 | Eh |
| Kinetic Energy | 2123.84437160 | Eh |
| Virial Ratio | 2.02172423 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.13810 | 7.60837 | 0.47027 |
| y | -175.86210 | 166.31107 | -9.55103 |
| z | -53.61501 | 51.19954 | -2.41547 |
| μ [Debye] | 25.06963 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2169.98325856 | Eh |
| Dispersion correction | -0.09267991 | Eh |
| Final Single Point Energy | -2170.07593847 | Eh |
| CPCM Dielectric | -0.1025733 | Eh |
| Nuclear Repulsion | 5497.27097184 | Eh |
| Zero point vibrational energy | 0.44045739 | Eh |
| Total enthalpy | -2169.59202179 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07349683 | Eh |
| Rotational entropy | 0.0179693 | Eh |
| Translational entropy | 0.02168842 | Eh |
| Final entropy | 0.11315454 | Eh |
| Final Gibbs free energy | -2169.70517633 | Eh |
Report data
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