GENERAL INFO
| Title: | Y_position,_Me_group,_Nd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438342 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7NdO11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.431382 |
| C1 | C54 | 1.498649 |
| C1 | C2 | 1.397988 |
| C2 | C4 | 1.411154 |
| C2 | H11 | 1.095920 |
| C3 | C5 | 1.426902 |
| C3 | C7 | 1.436756 |
| C4 | N6 | 1.338602 |
| C4 | C19 | 1.509819 |
| C5 | C10 | 1.450923 |
| C5 | N6 | 1.351779 |
| N6 | Nd41 | 2.615547 |
| C7 | C8 | 1.376621 |
| C7 | H12 | 1.096742 |
| C8 | H13 | 1.096671 |
| C8 | C9 | 1.436370 |
| C9 | C14 | 1.431046 |
| C9 | C10 | 1.426694 |
| C10 | N15 | 1.350110 |
| C14 | C17 | 1.397571 |
| C14 | C58 | 1.498977 |
| N15 | C16 | 1.337336 |
| N15 | Nd41 | 2.650856 |
| C16 | C21 | 1.510007 |
| C16 | C17 | 1.413153 |
| C17 | H18 | 1.095146 |
| C19 | N23 | 1.340617 |
| C19 | O20 | 1.267051 |
| O20 | Nd41 | 2.510702 |
| C21 | O22 | 1.267252 |
| C21 | N24 | 1.342569 |
| O22 | Nd41 | 2.491334 |
| N23 | C29 | 1.461465 |
| N23 | C25 | 1.461873 |
| N24 | C37 | 1.461981 |
| N24 | C33 | 1.462579 |
| C25 | H26 | 1.106909 |
| C25 | H28 | 1.104900 |
| C25 | H27 | 1.100239 |
| C29 | H31 | 1.104104 |
| C29 | H32 | 1.107775 |
| C29 | H30 | 1.100277 |
| C33 | H35 | 1.106996 |
| C33 | H36 | 1.104539 |
| C33 | H34 | 1.100212 |
| C37 | H38 | 1.107728 |
| C37 | H39 | 1.104359 |
| C37 | H40 | 1.100213 |
| Nd41 | O44 | 2.587897 |
| Nd41 | O45 | 2.599687 |
| Nd41 | O53 | 2.629343 |
| Nd41 | O52 | 2.617256 |
| Nd41 | O48 | 2.597749 |
| Nd41 | O49 | 2.619993 |
| N42 | O44 | 1.280557 |
| N42 | O43 | 1.232227 |
| N42 | O45 | 1.278505 |
| N46 | O48 | 1.279842 |
| N46 | O49 | 1.276354 |
| N46 | O47 | 1.233629 |
| N50 | O53 | 1.276729 |
| N50 | O52 | 1.278931 |
| N50 | O51 | 1.234971 |
| C54 | H57 | 1.102245 |
| C54 | H55 | 1.107911 |
| C54 | H56 | 1.107951 |
| C58 | H61 | 1.102341 |
| C58 | H60 | 1.107770 |
| C58 | H59 | 1.108120 |
Solvation input
| CPCM Dielectric | -0.09723014Eh |
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 |
| Nd | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2016.22273309 | Eh |
| Nuclear Repulsion | 5011.15851482 | Eh |
| Electronic Energy | -7027.38124791 | Eh |
| One Electron Energy | -12748.81542761 | Eh |
| Two Electron Energy | 5721.43417970 | Eh |
| Potential Energy | -3989.18320932 | Eh |
| Kinetic Energy | 1972.96047623 | Eh |
| Virial Ratio | 2.02192758 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.43502 | 18.25111 | -0.18391 |
| y | -151.76094 | 141.59837 | -10.16257 |
| z | -45.04129 | 42.52767 | -2.51362 |
| μ [Debye] | 26.61372 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2016.22273309 | Eh |
| Dispersion correction | -0.08986948 | Eh |
| Final Single Point Energy | -2016.31260257 | Eh |
| CPCM Dielectric | -0.09723014 | Eh |
| Nuclear Repulsion | 5011.15851482 | Eh |
| Zero point vibrational energy | 0.43027814 | Eh |
| Total enthalpy | -2015.84064639 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07022889 | Eh |
| Rotational entropy | 0.01780616 | Eh |
| Translational entropy | 0.02158753 | Eh |
| Final entropy | 0.10962258 | Eh |
| Final Gibbs free energy | -2015.95026897 | Eh |
Report data
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