GENERAL INFO
| Title: | tetra-Me_La_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467202 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26LaN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.399517 |
| C1 | C3 | 1.437427 |
| C1 | C64 | 1.505746 |
| C2 | H51 | 1.096793 |
| C2 | C4 | 1.405026 |
| C3 | C5 | 1.431930 |
| C3 | C7 | 1.455558 |
| C4 | N6 | 1.339138 |
| C4 | C15 | 1.507267 |
| C5 | C10 | 1.454272 |
| C5 | N6 | 1.352345 |
| N6 | La37 | 2.672393 |
| C7 | C8 | 1.396166 |
| C7 | C60 | 1.507910 |
| C8 | C9 | 1.453805 |
| C8 | C56 | 1.508843 |
| C9 | C11 | 1.436400 |
| C9 | C10 | 1.431146 |
| C10 | N12 | 1.350982 |
| C11 | C14 | 1.398813 |
| C11 | C52 | 1.506047 |
| N12 | C13 | 1.339091 |
| N12 | La37 | 2.704656 |
| C13 | C17 | 1.506514 |
| C13 | C14 | 1.407109 |
| C14 | H50 | 1.096123 |
| C15 | N19 | 1.341377 |
| C15 | O16 | 1.266874 |
| O16 | La37 | 2.546999 |
| C17 | O18 | 1.267294 |
| C17 | N20 | 1.343600 |
| O18 | La37 | 2.530261 |
| N19 | C25 | 1.460869 |
| N19 | C21 | 1.461595 |
| N20 | C29 | 1.462374 |
| N20 | C33 | 1.461654 |
| C21 | H24 | 1.105057 |
| C21 | H22 | 1.106823 |
| C21 | H23 | 1.100018 |
| C25 | H27 | 1.104403 |
| C25 | H28 | 1.107708 |
| C25 | H26 | 1.100251 |
| C29 | H32 | 1.104720 |
| C29 | H30 | 1.100090 |
| C29 | H31 | 1.107032 |
| C33 | H34 | 1.107725 |
| C33 | H35 | 1.104555 |
| C33 | H36 | 1.100140 |
| La37 | O44 | 2.651514 |
| La37 | O49 | 2.684114 |
| La37 | O48 | 2.673154 |
| La37 | O45 | 2.675622 |
| La37 | O41 | 2.658924 |
| La37 | O40 | 2.650254 |
| N38 | O39 | 1.233588 |
| N38 | O41 | 1.278043 |
| N38 | O40 | 1.280231 |
| N42 | O43 | 1.234563 |
| N42 | O44 | 1.279912 |
| N42 | O45 | 1.276298 |
| N46 | O49 | 1.277122 |
| N46 | O48 | 1.278911 |
| N46 | O47 | 1.235365 |
| C52 | H53 | 1.104642 |
| C52 | H55 | 1.102548 |
| C52 | H54 | 1.107823 |
| C56 | H57 | 1.098158 |
| C56 | H58 | 1.104818 |
| C56 | H59 | 1.108350 |
| C60 | H63 | 1.099715 |
| C60 | H62 | 1.102980 |
| C60 | H61 | 1.108427 |
| C64 | H67 | 1.104295 |
| C64 | H65 | 1.102565 |
| C64 | H66 | 1.107394 |
Solvation input
| CPCM Dielectric | -0.10064475Eh |
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 |
| La | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2092.76352410 | Eh |
| Nuclear Repulsion | 5408.97257283 | Eh |
| Electronic Energy | -7501.73609693 | Eh |
| One Electron Energy | -13644.63462168 | Eh |
| Two Electron Energy | 6142.89852474 | Eh |
| Potential Energy | -4142.10440089 | Eh |
| Kinetic Energy | 2049.34087679 | Eh |
| Virial Ratio | 2.02118859 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.05784 | 0.90014 | 0.84230 |
| y | -197.03219 | 185.95955 | -11.07264 |
| z | -61.08756 | 58.36406 | -2.72350 |
| μ [Debye] | 29.06225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2092.7635241 | Eh |
| Dispersion correction | -0.09906988 | Eh |
| Final Single Point Energy | -2092.86259398 | Eh |
| CPCM Dielectric | -0.10064475 | Eh |
| Nuclear Repulsion | 5408.97257283 | Eh |
| Zero point vibrational energy | 0.48259223 | Eh |
| Total enthalpy | -2092.33465311 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07721742 | Eh |
| Rotational entropy | 0.01799001 | Eh |
| Translational entropy | 0.02163403 | Eh |
| Final entropy | 0.11684147 | Eh |
| Final Gibbs free energy | -2092.45149458 | Eh |
Report data
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