GENERAL INFO
| Title: | tetra-Me_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467216 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26LuN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.401718 |
| C1 | C3 | 1.437773 |
| C1 | C64 | 1.505546 |
| C2 | H51 | 1.095772 |
| C2 | C4 | 1.406279 |
| C3 | C5 | 1.427870 |
| C3 | C7 | 1.457056 |
| C4 | N6 | 1.338220 |
| C4 | C15 | 1.506195 |
| C5 | N6 | 1.349134 |
| C5 | C10 | 1.449355 |
| N6 | Lu37 | 2.455955 |
| C7 | C60 | 1.507916 |
| C7 | C8 | 1.398356 |
| C8 | C9 | 1.455627 |
| C8 | C56 | 1.508682 |
| C9 | C11 | 1.437219 |
| C9 | C10 | 1.427446 |
| C10 | N12 | 1.346941 |
| C11 | C14 | 1.401267 |
| C11 | C52 | 1.506097 |
| N12 | C13 | 1.337054 |
| N12 | Lu37 | 2.487859 |
| C13 | C17 | 1.505906 |
| C13 | C14 | 1.407862 |
| C14 | H50 | 1.095222 |
| C15 | N19 | 1.341116 |
| C15 | O16 | 1.267561 |
| O16 | Lu37 | 2.357604 |
| C17 | O18 | 1.267436 |
| C17 | N20 | 1.342506 |
| O18 | Lu37 | 2.345523 |
| N19 | C25 | 1.461391 |
| N19 | C21 | 1.461654 |
| N20 | C33 | 1.461797 |
| N20 | C29 | 1.461793 |
| C21 | H22 | 1.107161 |
| C21 | H24 | 1.104595 |
| C21 | H23 | 1.100226 |
| C25 | H27 | 1.104007 |
| C25 | H28 | 1.107716 |
| C25 | H26 | 1.100326 |
| C29 | H30 | 1.100375 |
| C29 | H32 | 1.104375 |
| C29 | H31 | 1.107184 |
| C33 | H35 | 1.104596 |
| C33 | H36 | 1.100010 |
| C33 | H34 | 1.107629 |
| Lu37 | O49 | 2.464758 |
| Lu37 | O48 | 2.531324 |
| Lu37 | O44 | 2.465016 |
| Lu37 | O45 | 2.552508 |
| Lu37 | O40 | 2.481266 |
| Lu37 | O41 | 2.472359 |
| N38 | O40 | 1.275431 |
| N38 | O39 | 1.234198 |
| N38 | O41 | 1.278281 |
| N42 | O44 | 1.280865 |
| N42 | O45 | 1.271517 |
| N42 | O43 | 1.235010 |
| N46 | O49 | 1.279687 |
| N46 | O48 | 1.273724 |
| N46 | O47 | 1.234858 |
| C52 | H53 | 1.104354 |
| C52 | H55 | 1.102865 |
| C52 | H54 | 1.107747 |
| C56 | H58 | 1.104495 |
| C56 | H57 | 1.098255 |
| C56 | H59 | 1.108416 |
| C60 | H63 | 1.099698 |
| C60 | H62 | 1.102796 |
| C60 | H61 | 1.108499 |
| C64 | H67 | 1.104186 |
| C64 | H65 | 1.102738 |
| C64 | H66 | 1.107436 |
Solvation input
| CPCM Dielectric | -0.10129502Eh |
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 |
| Lu | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2101.16191409 | Eh |
| Nuclear Repulsion | 5555.08638068 | Eh |
| Electronic Energy | -7656.24829476 | Eh |
| One Electron Energy | -13951.39571971 | Eh |
| Two Electron Energy | 6295.14742495 | Eh |
| Potential Energy | -4154.88194323 | Eh |
| Kinetic Energy | 2053.72002914 | Eh |
| Virial Ratio | 2.02310046 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.04219 | -13.17193 | 1.87026 |
| y | -210.75888 | 200.82241 | -9.93647 |
| z | -66.18962 | 63.49385 | -2.69577 |
| μ [Debye] | 26.59776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2101.16191409 | Eh |
| Dispersion correction | -0.10082793 | Eh |
| Final Single Point Energy | -2101.26274202 | Eh |
| CPCM Dielectric | -0.10129502 | Eh |
| Nuclear Repulsion | 5555.08638068 | Eh |
| Zero point vibrational energy | 0.48434015 | Eh |
| Total enthalpy | -2100.73392404 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07475162 | Eh |
| Rotational entropy | 0.01790868 | Eh |
| Translational entropy | 0.02170484 | Eh |
| Final entropy | 0.11436513 | Eh |
| Final Gibbs free energy | -2100.84828918 | Eh |
Report data
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