GENERAL INFO
| Title: | Y_position,_CN_group,_Eu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445885 |
| 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 | 1.429428 |
| C1 | C56 | 1.433770 |
| C1 | C2 | 1.399624 |
| C2 | C4 | 1.411827 |
| C2 | H11 | 1.095112 |
| C3 | C7 | 1.434007 |
| C3 | C5 | 1.426651 |
| C4 | N6 | 1.337748 |
| C4 | C19 | 1.511395 |
| C5 | C10 | 1.449739 |
| C5 | N6 | 1.347557 |
| N6 | Eu41 | 2.602860 |
| C7 | C8 | 1.376267 |
| C7 | H12 | 1.098134 |
| C8 | H13 | 1.097980 |
| C8 | C9 | 1.433600 |
| C9 | C10 | 1.426019 |
| C9 | C14 | 1.429256 |
| C10 | N15 | 1.345648 |
| C14 | C17 | 1.399430 |
| C14 | C54 | 1.433664 |
| N15 | C16 | 1.336223 |
| N15 | Eu41 | 2.645139 |
| C16 | C21 | 1.512038 |
| C16 | C17 | 1.413775 |
| C17 | H18 | 1.094072 |
| C19 | N23 | 1.337894 |
| C19 | O20 | 1.265362 |
| O20 | Eu41 | 2.463826 |
| C21 | O22 | 1.265379 |
| C21 | N24 | 1.340091 |
| O22 | Eu41 | 2.442009 |
| N23 | C29 | 1.462002 |
| N23 | C25 | 1.462422 |
| N24 | C37 | 1.462615 |
| N24 | C33 | 1.462980 |
| C25 | H28 | 1.104620 |
| C25 | H26 | 1.106758 |
| C25 | H27 | 1.100542 |
| C29 | H32 | 1.107527 |
| C29 | H31 | 1.103853 |
| C29 | H30 | 1.100242 |
| C33 | H35 | 1.106977 |
| C33 | H36 | 1.104052 |
| C33 | H34 | 1.100704 |
| C37 | H39 | 1.104247 |
| C37 | H40 | 1.099990 |
| C37 | H38 | 1.107452 |
| Eu41 | N50 | 2.996697 |
| Eu41 | O53 | 2.563632 |
| Eu41 | O52 | 2.563652 |
| Eu41 | O48 | 2.540819 |
| Eu41 | O49 | 2.571647 |
| Eu41 | N46 | 2.989230 |
| Eu41 | O44 | 2.531492 |
| Eu41 | O45 | 2.543081 |
| Eu41 | N42 | 2.968341 |
| N42 | O44 | 1.280569 |
| N42 | O45 | 1.279947 |
| N42 | O43 | 1.230202 |
| N46 | O49 | 1.277207 |
| N46 | O47 | 1.231009 |
| N46 | O48 | 1.281251 |
| N50 | O53 | 1.277973 |
| N50 | O52 | 1.279443 |
| N50 | O51 | 1.232714 |
| C54 | N55 | 1.171588 |
| C56 | N57 | 1.171546 |
Solvation input
| CPCM Dielectric | -0.09764900Eh |
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 | -2123.70749382 | Eh |
| Nuclear Repulsion | 5230.55214350 | Eh |
| Electronic Energy | -7354.25963732 | Eh |
| One Electron Energy | -13326.67661883 | Eh |
| Two Electron Energy | 5972.41698151 | Eh |
| Potential Energy | -4202.63286613 | Eh |
| Kinetic Energy | 2078.92537231 | Eh |
| Virial Ratio | 2.02154100 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.00721 | 15.33283 | -0.67439 |
| y | -147.62482 | 142.15068 | -5.47415 |
| z | -43.88877 | 42.85262 | -1.03614 |
| μ [Debye] | 14.26460 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2123.70749382 | Eh |
| Dispersion correction | -0.08873402 | Eh |
| Final Single Point Energy | -2123.79622784 | Eh |
| CPCM Dielectric | -0.097649 | Eh |
| Nuclear Repulsion | 5230.5521435 | Eh |
| Zero point vibrational energy | 0.37349814 | Eh |
| Total enthalpy | -2123.38072195 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07086347 | Eh |
| Rotational entropy | 0.01794933 | Eh |
| Translational entropy | 0.02164799 | Eh |
| Final entropy | 0.11046078 | Eh |
| Final Gibbs free energy | -2123.49118273 | Eh |
Report data
This HTML file
