GENERAL INFO
| Title: | X_position,_CN_group,_Er_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445970 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16ErN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416050 |
| C1 | H53 | 1.098144 |
| C1 | C2 | 1.390351 |
| C2 | H11 | 1.094669 |
| C2 | C4 | 1.415305 |
| C3 | C7 | 1.446406 |
| C3 | C5 | 1.423501 |
| C4 | N6 | 1.338699 |
| C4 | C17 | 1.512654 |
| C5 | N6 | 1.346579 |
| C5 | C10 | 1.447778 |
| N6 | Er39 | 2.520412 |
| C7 | C8 | 1.399845 |
| C7 | C54 | 1.430052 |
| C8 | C56 | 1.430068 |
| C8 | C9 | 1.445935 |
| C9 | C10 | 1.423462 |
| C9 | C12 | 1.416067 |
| C10 | N13 | 1.344031 |
| C12 | C15 | 1.390364 |
| C12 | H52 | 1.098090 |
| N13 | C14 | 1.336798 |
| N13 | Er39 | 2.560879 |
| C14 | C19 | 1.513215 |
| C14 | C15 | 1.416802 |
| C15 | H16 | 1.093920 |
| C17 | N21 | 1.338453 |
| C17 | O18 | 1.266190 |
| O18 | Er39 | 2.401374 |
| C19 | N22 | 1.339934 |
| C19 | O20 | 1.266027 |
| O20 | Er39 | 2.382624 |
| N21 | C27 | 1.462100 |
| N21 | C23 | 1.462326 |
| N22 | C31 | 1.462825 |
| N22 | C35 | 1.463055 |
| C23 | H26 | 1.104396 |
| C23 | H24 | 1.106877 |
| C23 | H25 | 1.100257 |
| C27 | H29 | 1.103855 |
| C27 | H30 | 1.107581 |
| C27 | H28 | 1.100126 |
| C31 | H33 | 1.106975 |
| C31 | H32 | 1.100517 |
| C31 | H34 | 1.104010 |
| C35 | H36 | 1.107494 |
| C35 | H38 | 1.100116 |
| C35 | H37 | 1.104093 |
| Er39 | O51 | 2.489785 |
| Er39 | O50 | 2.522850 |
| Er39 | O43 | 2.489329 |
| Er39 | O42 | 2.477262 |
| Er39 | O46 | 2.489425 |
| Er39 | O47 | 2.537628 |
| N40 | O43 | 1.279174 |
| N40 | O42 | 1.278881 |
| N40 | O41 | 1.231058 |
| N44 | O46 | 1.280960 |
| N44 | O45 | 1.231873 |
| N44 | O47 | 1.275356 |
| N48 | O49 | 1.232679 |
| N48 | O50 | 1.277076 |
| N48 | O51 | 1.279270 |
| C54 | N55 | 1.172162 |
| C56 | N57 | 1.172161 |
Solvation input
| CPCM Dielectric | -0.10029622Eh |
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 | -2126.63655432 | Eh |
| Nuclear Repulsion | 5276.41650845 | Eh |
| Electronic Energy | -7403.05306277 | Eh |
| One Electron Energy | -13423.76249428 | Eh |
| Two Electron Energy | 6020.70943151 | Eh |
| Potential Energy | -4207.03301759 | Eh |
| Kinetic Energy | 2080.39646327 | Eh |
| Virial Ratio | 2.02222658 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -119.08529 | 116.22596 | -2.85932 |
| y | -122.10105 | 118.63320 | -3.46785 |
| z | 0.60453 | -0.03853 | 0.56601 |
| μ [Debye] | 11.51467 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2126.63655432 | Eh |
| Dispersion correction | -0.08944509 | Eh |
| Final Single Point Energy | -2126.72599941 | Eh |
| CPCM Dielectric | -0.10029622 | Eh |
| Nuclear Repulsion | 5276.41650845 | Eh |
| Zero point vibrational energy | 0.37412349 | Eh |
| Total enthalpy | -2126.31009789 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07023364 | Eh |
| Rotational entropy | 0.01793298 | Eh |
| Translational entropy | 0.02167817 | Eh |
| Final entropy | 0.10984478 | Eh |
| Final Gibbs free energy | -2126.41994267 | Eh |
Report data
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