GENERAL INFO
| Title: | tetra-Me_Nd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467160 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26N7NdO11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400042 |
| C1 | C3 | 1.437446 |
| C1 | C64 | 1.505713 |
| C2 | H51 | 1.096552 |
| C2 | C4 | 1.405171 |
| C3 | C7 | 1.455892 |
| C3 | C5 | 1.431063 |
| C4 | N6 | 1.339051 |
| C4 | C15 | 1.506588 |
| C5 | N6 | 1.351549 |
| C5 | C10 | 1.452891 |
| N6 | Nd37 | 2.614841 |
| C7 | C8 | 1.396772 |
| C7 | C60 | 1.507921 |
| C8 | C9 | 1.454155 |
| C8 | C56 | 1.508785 |
| C9 | C11 | 1.436561 |
| C9 | C10 | 1.430267 |
| C10 | N12 | 1.349783 |
| C11 | C14 | 1.399359 |
| C11 | C52 | 1.506103 |
| N12 | C13 | 1.338469 |
| N12 | Nd37 | 2.648513 |
| C13 | C17 | 1.505900 |
| C13 | C14 | 1.407303 |
| C14 | H50 | 1.095877 |
| C15 | N19 | 1.341224 |
| C15 | O16 | 1.266936 |
| O16 | Nd37 | 2.494012 |
| C17 | O18 | 1.267356 |
| C17 | N20 | 1.343327 |
| O18 | Nd37 | 2.478858 |
| N19 | C25 | 1.460980 |
| N19 | C21 | 1.461622 |
| N20 | C33 | 1.461632 |
| N20 | C29 | 1.462447 |
| C21 | H24 | 1.104921 |
| C21 | H22 | 1.106889 |
| C21 | H23 | 1.100183 |
| C25 | H27 | 1.104310 |
| C25 | H28 | 1.107687 |
| C25 | H26 | 1.100272 |
| C29 | H32 | 1.104564 |
| C29 | H30 | 1.100209 |
| C29 | H31 | 1.107048 |
| C33 | H36 | 1.100138 |
| C33 | H35 | 1.104603 |
| C33 | H34 | 1.107712 |
| Nd37 | O44 | 2.596043 |
| Nd37 | O49 | 2.632338 |
| Nd37 | O48 | 2.622484 |
| Nd37 | O45 | 2.621907 |
| Nd37 | O41 | 2.601746 |
| Nd37 | O40 | 2.594632 |
| N38 | O39 | 1.233192 |
| N38 | O41 | 1.278233 |
| N38 | O40 | 1.279771 |
| N42 | O43 | 1.234013 |
| N42 | O44 | 1.280025 |
| N42 | O45 | 1.276171 |
| N46 | O49 | 1.276548 |
| N46 | O48 | 1.278703 |
| N46 | O47 | 1.235312 |
| C52 | H53 | 1.104573 |
| C52 | H55 | 1.102632 |
| C52 | H54 | 1.107798 |
| C56 | H58 | 1.104730 |
| C56 | H57 | 1.098170 |
| C56 | H59 | 1.108366 |
| C60 | H63 | 1.099682 |
| C60 | H62 | 1.102898 |
| C60 | H61 | 1.108452 |
| C64 | H67 | 1.104269 |
| C64 | H65 | 1.102594 |
| C64 | H66 | 1.107415 |
Solvation input
| CPCM Dielectric | -0.10113665Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
| Nd | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2094.67195097 | Eh |
| Nuclear Repulsion | 5446.76896801 | Eh |
| Electronic Energy | -7541.44091898 | Eh |
| One Electron Energy | -13723.60994745 | Eh |
| Two Electron Energy | 6182.16902847 | Eh |
| Potential Energy | -4145.01111816 | Eh |
| Kinetic Energy | 2050.33916719 | Eh |
| Virial Ratio | 2.02162217 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.31830 | -2.27015 | 1.04815 |
| y | -197.07796 | 186.19898 | -10.87898 |
| z | -61.20948 | 58.42733 | -2.78214 |
| μ [Debye] | 28.66616 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2094.67195097 | Eh |
| Dispersion correction | -0.09932434 | Eh |
| Final Single Point Energy | -2094.7712753 | Eh |
| CPCM Dielectric | -0.10113665 | Eh |
| Nuclear Repulsion | 5446.76896801 | Eh |
| Zero point vibrational energy | 0.48317406 | Eh |
| Total enthalpy | -2094.24306336 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07632003 | Eh |
| Rotational entropy | 0.01796768 | Eh |
| Translational entropy | 0.02164473 | Eh |
| Final entropy | 0.11593244 | Eh |
| Final Gibbs free energy | -2094.3589958 | Eh |
Report data
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