GENERAL INFO
| Title: | X_position,_CN_group,_Eu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445975 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16EuN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416128 |
| C1 | H53 | 1.098130 |
| C1 | C2 | 1.389622 |
| C2 | H11 | 1.095198 |
| C2 | C4 | 1.414895 |
| C3 | C7 | 1.445921 |
| C3 | C5 | 1.424622 |
| C4 | C17 | 1.511863 |
| C4 | N6 | 1.338660 |
| C5 | C10 | 1.449050 |
| C5 | N6 | 1.347378 |
| N6 | Eu39 | 2.604764 |
| C7 | C8 | 1.399357 |
| C7 | C54 | 1.430139 |
| C8 | C56 | 1.430111 |
| C8 | C9 | 1.445550 |
| C9 | C10 | 1.424549 |
| C9 | C12 | 1.416177 |
| C10 | N13 | 1.344875 |
| C12 | C15 | 1.389654 |
| C12 | H52 | 1.098101 |
| N13 | Eu39 | 2.639662 |
| N13 | C14 | 1.336763 |
| C14 | C19 | 1.512268 |
| C14 | C15 | 1.416287 |
| C15 | H16 | 1.094546 |
| C17 | O18 | 1.265713 |
| C17 | N21 | 1.338131 |
| O18 | Eu39 | 2.465642 |
| C19 | N22 | 1.339712 |
| C19 | O20 | 1.265885 |
| O20 | Eu39 | 2.445835 |
| N21 | C27 | 1.462177 |
| N21 | C23 | 1.462532 |
| N22 | C35 | 1.462716 |
| N22 | C31 | 1.462944 |
| C23 | H24 | 1.106704 |
| C23 | H25 | 1.100303 |
| C23 | H26 | 1.104532 |
| C27 | H29 | 1.103689 |
| C27 | H30 | 1.107602 |
| C27 | H28 | 1.100330 |
| C31 | H34 | 1.104231 |
| C31 | H32 | 1.100358 |
| C31 | H33 | 1.106858 |
| C35 | H37 | 1.104171 |
| C35 | H36 | 1.107460 |
| C35 | H38 | 1.100014 |
| Eu39 | O46 | 2.539765 |
| Eu39 | N48 | 3.000152 |
| Eu39 | O51 | 2.571567 |
| Eu39 | O50 | 2.561894 |
| Eu39 | N40 | 2.968505 |
| Eu39 | O42 | 2.531893 |
| Eu39 | O43 | 2.543040 |
| Eu39 | O47 | 2.570249 |
| Eu39 | N44 | 2.987423 |
| N40 | O41 | 1.230303 |
| N40 | O42 | 1.280835 |
| N40 | O43 | 1.279762 |
| N44 | O46 | 1.281414 |
| N44 | O47 | 1.277052 |
| N44 | O45 | 1.231249 |
| N48 | O49 | 1.233053 |
| N48 | O50 | 1.279620 |
| N48 | O51 | 1.277352 |
| C54 | N55 | 1.172165 |
| C56 | N57 | 1.172166 |
Solvation input
| CPCM Dielectric | -0.09985988Eh |
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 |
| Eu | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2123.70837381 | Eh |
| Nuclear Repulsion | 5227.88423045 | Eh |
| Electronic Energy | -7351.59260425 | Eh |
| One Electron Energy | -13321.66358634 | Eh |
| Two Electron Energy | 5970.07098209 | Eh |
| Potential Energy | -4202.64095255 | Eh |
| Kinetic Energy | 2078.93257874 | Eh |
| Virial Ratio | 2.02153788 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -119.97566 | 116.20621 | -3.76945 |
| y | -109.39086 | 106.10255 | -3.28832 |
| z | 1.11443 | -0.59790 | 0.51653 |
| μ [Debye] | 12.78213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2123.70837381 | Eh |
| Dispersion correction | -0.08905836 | Eh |
| Final Single Point Energy | -2123.79743217 | Eh |
| CPCM Dielectric | -0.09985988 | Eh |
| Nuclear Repulsion | 5227.88423045 | Eh |
| Zero point vibrational energy | 0.37343336 | Eh |
| Total enthalpy | -2123.381863 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07135689 | Eh |
| Rotational entropy | 0.01795809 | Eh |
| Translational entropy | 0.02164799 | Eh |
| Final entropy | 0.11096296 | Eh |
| Final Gibbs free energy | -2123.49282596 | Eh |
Report data
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