GENERAL INFO
| Title: | tetra-Me_Er_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467168 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26ErN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.401328 |
| C1 | C3 | 1.437577 |
| C1 | C64 | 1.505555 |
| C2 | H51 | 1.095926 |
| C2 | C4 | 1.406083 |
| C3 | C5 | 1.428609 |
| C3 | C7 | 1.456796 |
| C4 | N6 | 1.338559 |
| C4 | C15 | 1.506356 |
| C5 | N6 | 1.349758 |
| C5 | C10 | 1.450257 |
| N6 | Er37 | 2.490862 |
| C7 | C60 | 1.507895 |
| C7 | C8 | 1.397890 |
| C8 | C9 | 1.455258 |
| C8 | C56 | 1.508694 |
| C9 | C11 | 1.436960 |
| C9 | C10 | 1.428127 |
| C10 | N12 | 1.347462 |
| C11 | C14 | 1.400849 |
| C11 | C52 | 1.506095 |
| N12 | C13 | 1.337434 |
| N12 | Er37 | 2.525498 |
| C13 | C17 | 1.505891 |
| C13 | C14 | 1.407803 |
| C14 | H50 | 1.095330 |
| C15 | N19 | 1.341255 |
| C15 | O16 | 1.267461 |
| O16 | Er37 | 2.387773 |
| C17 | O18 | 1.267381 |
| C17 | N20 | 1.342812 |
| O18 | Er37 | 2.374972 |
| N19 | C25 | 1.461331 |
| N19 | C21 | 1.461651 |
| N20 | C33 | 1.461773 |
| N20 | C29 | 1.461907 |
| C21 | H22 | 1.107104 |
| C21 | H24 | 1.104651 |
| C21 | H23 | 1.100181 |
| C25 | H27 | 1.104004 |
| C25 | H28 | 1.107713 |
| C25 | H26 | 1.100347 |
| C29 | H30 | 1.100344 |
| C29 | H32 | 1.104423 |
| C29 | H31 | 1.107156 |
| C33 | H35 | 1.104610 |
| C33 | H36 | 1.100028 |
| C33 | H34 | 1.107641 |
| Er37 | O49 | 2.507388 |
| Er37 | O48 | 2.542126 |
| Er37 | O44 | 2.494809 |
| Er37 | O45 | 2.556032 |
| Er37 | O40 | 2.501552 |
| Er37 | O41 | 2.500866 |
| N38 | O40 | 1.276791 |
| N38 | O39 | 1.233925 |
| N38 | O41 | 1.278035 |
| N42 | O44 | 1.280304 |
| N42 | O45 | 1.273158 |
| N42 | O43 | 1.234596 |
| N46 | O49 | 1.278389 |
| N46 | O48 | 1.275531 |
| N46 | O47 | 1.234835 |
| C52 | H53 | 1.104409 |
| C52 | H55 | 1.102818 |
| C52 | H54 | 1.107768 |
| C56 | H58 | 1.104579 |
| C56 | H57 | 1.098241 |
| C56 | H59 | 1.108396 |
| C60 | H63 | 1.099746 |
| C60 | H62 | 1.102842 |
| C60 | H61 | 1.108481 |
| C64 | H67 | 1.104195 |
| C64 | H65 | 1.102733 |
| C64 | H66 | 1.107408 |
Solvation input
| CPCM Dielectric | -0.10119204Eh |
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 |
| Er | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.41681983 | Eh |
| Nuclear Repulsion | 5531.07351687 | Eh |
| Electronic Energy | -7630.49033670 | Eh |
| One Electron Energy | -13900.44207496 | Eh |
| Two Electron Energy | 6269.95173825 | Eh |
| Potential Energy | -4152.19582111 | Eh |
| Kinetic Energy | 2052.77900127 | Eh |
| Virial Ratio | 2.02271936 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.38424 | -11.63783 | 1.74641 |
| y | -207.57330 | 197.43710 | -10.13620 |
| z | -65.31508 | 62.61270 | -2.70238 |
| μ [Debye] | 27.03108 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.41681983 | Eh |
| Dispersion correction | -0.09990171 | Eh |
| Final Single Point Energy | -2099.51672154 | Eh |
| CPCM Dielectric | -0.10119204 | Eh |
| Nuclear Repulsion | 5531.07351687 | Eh |
| Zero point vibrational energy | 0.48412699 | Eh |
| Total enthalpy | -2098.9880308 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0749826 | Eh |
| Rotational entropy | 0.01792168 | Eh |
| Translational entropy | 0.02169 | Eh |
| Final entropy | 0.11459428 | Eh |
| Final Gibbs free energy | -2099.10262507 | Eh |
Report data
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