GENERAL INFO
| Title: | X_position,_Me_group,_Er_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446015 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22ErN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.392554 |
| C1 | H53 | 1.096114 |
| C1 | C3 | 1.419418 |
| C2 | H11 | 1.094768 |
| C2 | C4 | 1.413119 |
| C3 | C7 | 1.455583 |
| C3 | C5 | 1.424016 |
| C4 | C17 | 1.508462 |
| C4 | N6 | 1.339432 |
| C5 | C10 | 1.444121 |
| C5 | N6 | 1.348331 |
| N6 | Er39 | 2.497186 |
| C7 | C8 | 1.394599 |
| C7 | C58 | 1.504596 |
| C8 | C9 | 1.454927 |
| C8 | C54 | 1.504599 |
| C9 | C12 | 1.419392 |
| C9 | C10 | 1.423940 |
| C10 | N13 | 1.346166 |
| C12 | H52 | 1.096089 |
| C12 | C15 | 1.392334 |
| N13 | C14 | 1.338022 |
| N13 | Er39 | 2.532980 |
| C14 | C19 | 1.509125 |
| C14 | C15 | 1.414734 |
| C15 | H16 | 1.093971 |
| C17 | O18 | 1.267717 |
| C17 | N21 | 1.340893 |
| O18 | Er39 | 2.398455 |
| C19 | O20 | 1.267605 |
| C19 | N22 | 1.342392 |
| O20 | Er39 | 2.382508 |
| N21 | C27 | 1.461727 |
| N21 | C23 | 1.461856 |
| N22 | C31 | 1.462199 |
| N22 | C35 | 1.462433 |
| C23 | H26 | 1.104566 |
| C23 | H25 | 1.100280 |
| C23 | H24 | 1.107070 |
| C27 | H29 | 1.103992 |
| C27 | H28 | 1.100237 |
| C27 | H30 | 1.107762 |
| C31 | H34 | 1.104099 |
| C31 | H33 | 1.107210 |
| C31 | H32 | 1.100573 |
| C35 | H36 | 1.107607 |
| C35 | H38 | 1.099990 |
| C35 | H37 | 1.104546 |
| Er39 | O51 | 2.501403 |
| Er39 | O50 | 2.538301 |
| Er39 | O42 | 2.490685 |
| Er39 | O43 | 2.496924 |
| Er39 | O47 | 2.552303 |
| Er39 | O46 | 2.499417 |
| N40 | O42 | 1.277971 |
| N40 | O43 | 1.278005 |
| N40 | O41 | 1.232943 |
| N44 | O47 | 1.273911 |
| N44 | O45 | 1.233928 |
| N44 | O46 | 1.280109 |
| N48 | O49 | 1.234258 |
| N48 | O50 | 1.275992 |
| N48 | O51 | 1.278686 |
| C54 | H56 | 1.108641 |
| C54 | H57 | 1.107765 |
| C54 | H55 | 1.098747 |
| C58 | H59 | 1.108641 |
| C58 | H61 | 1.107765 |
| C58 | H60 | 1.098750 |
Solvation input
| CPCM Dielectric | -0.09665764Eh |
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 |
| Er | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2020.95926132 | Eh |
| Nuclear Repulsion | 5086.52073398 | Eh |
| Electronic Energy | -7107.47999530 | Eh |
| One Electron Energy | -12907.53497859 | Eh |
| Two Electron Energy | 5800.05498329 | Eh |
| Potential Energy | -3996.34911832 | Eh |
| Kinetic Energy | 1975.38985700 | Eh |
| Virial Ratio | 2.02306856 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -119.73153 | 114.00437 | -5.72716 |
| y | -130.90754 | 123.03479 | -7.87275 |
| z | 0.36489 | 0.20346 | 0.56835 |
| μ [Debye] | 24.78789 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2020.95926132 | Eh |
| Dispersion correction | -0.09077399 | Eh |
| Final Single Point Energy | -2021.05003532 | Eh |
| CPCM Dielectric | -0.09665764 | Eh |
| Nuclear Repulsion | 5086.52073398 | Eh |
| Zero point vibrational energy | 0.43139699 | Eh |
| Total enthalpy | -2020.57754714 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06852086 | Eh |
| Rotational entropy | 0.01777008 | Eh |
| Translational entropy | 0.02163463 | Eh |
| Final entropy | 0.10792557 | Eh |
| Final Gibbs free energy | -2020.68547272 | Eh |
Report data
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