GENERAL INFO
| Title: | Y_position,_Me_group,_La_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445951 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22LaN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.431591 |
| C1 | C58 | 1.498694 |
| C1 | C2 | 1.397343 |
| C2 | C4 | 1.411003 |
| C2 | H11 | 1.096117 |
| C3 | C7 | 1.436358 |
| C3 | C5 | 1.427742 |
| C4 | N6 | 1.338568 |
| C4 | C19 | 1.510311 |
| C5 | C10 | 1.452302 |
| C5 | N6 | 1.352833 |
| N6 | La41 | 2.675555 |
| C7 | C8 | 1.376186 |
| C7 | H12 | 1.096697 |
| C8 | H13 | 1.096629 |
| C8 | C9 | 1.436024 |
| C9 | C14 | 1.431281 |
| C9 | C10 | 1.427583 |
| C10 | N15 | 1.351231 |
| C14 | C17 | 1.397124 |
| C14 | C54 | 1.498973 |
| N15 | C16 | 1.337534 |
| N15 | La41 | 2.706999 |
| C16 | C21 | 1.510143 |
| C16 | C17 | 1.412777 |
| C17 | H18 | 1.095625 |
| C19 | N23 | 1.340855 |
| C19 | O20 | 1.266783 |
| O20 | La41 | 2.563575 |
| C21 | O22 | 1.267164 |
| C21 | N24 | 1.342453 |
| O22 | La41 | 2.545068 |
| N23 | C29 | 1.461296 |
| N23 | C25 | 1.461822 |
| N24 | C37 | 1.462019 |
| N24 | C33 | 1.462417 |
| C25 | H26 | 1.106853 |
| C25 | H28 | 1.104994 |
| C25 | H27 | 1.100120 |
| C29 | H31 | 1.104137 |
| C29 | H32 | 1.107793 |
| C29 | H30 | 1.100361 |
| C33 | H35 | 1.106903 |
| C33 | H36 | 1.104822 |
| C33 | H34 | 1.100037 |
| C37 | H39 | 1.104140 |
| C37 | H38 | 1.107759 |
| C37 | H40 | 1.100371 |
| La41 | O45 | 2.655226 |
| La41 | O44 | 2.645350 |
| La41 | O53 | 2.680961 |
| La41 | O52 | 2.668555 |
| La41 | O48 | 2.652049 |
| La41 | O49 | 2.671282 |
| N42 | O43 | 1.232558 |
| N42 | O45 | 1.278507 |
| N42 | O44 | 1.280976 |
| N46 | O48 | 1.279870 |
| N46 | O49 | 1.276378 |
| N46 | O47 | 1.234152 |
| N50 | O53 | 1.277434 |
| N50 | O52 | 1.278941 |
| N50 | O51 | 1.235053 |
| C54 | H55 | 1.102341 |
| C54 | H57 | 1.107767 |
| C54 | H56 | 1.108150 |
| C58 | H61 | 1.102248 |
| C58 | H59 | 1.107883 |
| C58 | H60 | 1.107974 |
Solvation input
| CPCM Dielectric | -0.09644024Eh |
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 |
| La | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2014.31469505 | Eh |
| Nuclear Repulsion | 4975.21105581 | Eh |
| Electronic Energy | -6989.52575086 | Eh |
| One Electron Energy | -12673.53819641 | Eh |
| Two Electron Energy | 5684.01244555 | Eh |
| Potential Energy | -3986.27917202 | Eh |
| Kinetic Energy | 1971.96447697 | Eh |
| Virial Ratio | 2.02147616 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.68596 | 22.25587 | -0.43009 |
| y | -152.51281 | 142.19611 | -10.31670 |
| z | -45.76376 | 43.20466 | -2.55909 |
| μ [Debye] | 27.03979 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.31469505 | Eh |
| Dispersion correction | -0.08963533 | Eh |
| Final Single Point Energy | -2014.40433038 | Eh |
| CPCM Dielectric | -0.09644024 | Eh |
| Nuclear Repulsion | 4975.21105581 | Eh |
| Zero point vibrational energy | 0.42983616 | Eh |
| Total enthalpy | -2013.93254482 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07109167 | Eh |
| Rotational entropy | 0.01782979 | Eh |
| Translational entropy | 0.02157638 | Eh |
| Final entropy | 0.11049785 | Eh |
| Final Gibbs free energy | -2014.04304267 | Eh |
Report data
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