GENERAL INFO
| Title: | Y_position,_H_group,_Eu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438306 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H18EuN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416943 |
| C1 | H55 | 1.098674 |
| C1 | C2 | 1.391437 |
| C2 | H11 | 1.095399 |
| C2 | C4 | 1.415563 |
| C3 | C5 | 1.427709 |
| C3 | C7 | 1.438931 |
| C4 | N6 | 1.339171 |
| C4 | C19 | 1.509729 |
| C5 | C10 | 1.447432 |
| C5 | N6 | 1.349381 |
| N6 | Eu41 | 2.577607 |
| C7 | C8 | 1.375492 |
| C7 | H12 | 1.098564 |
| C8 | H13 | 1.098560 |
| C8 | C9 | 1.438542 |
| C9 | C14 | 1.416741 |
| C9 | C10 | 1.427414 |
| C10 | N15 | 1.347450 |
| C14 | H54 | 1.098635 |
| C14 | C17 | 1.391148 |
| N15 | Eu41 | 2.617948 |
| N15 | C16 | 1.337752 |
| C16 | C21 | 1.510254 |
| C16 | C17 | 1.417679 |
| C17 | H18 | 1.094242 |
| C19 | N23 | 1.340119 |
| C19 | O20 | 1.266801 |
| O20 | Eu41 | 2.467892 |
| C21 | O22 | 1.267097 |
| C21 | N24 | 1.342125 |
| O22 | Eu41 | 2.445985 |
| N23 | C29 | 1.461457 |
| N23 | C25 | 1.461883 |
| N24 | C33 | 1.462436 |
| N24 | C37 | 1.462222 |
| C25 | H28 | 1.104889 |
| C25 | H26 | 1.106835 |
| C25 | H27 | 1.100186 |
| C29 | H32 | 1.107771 |
| C29 | H31 | 1.104009 |
| C29 | H30 | 1.100329 |
| C33 | H35 | 1.107069 |
| C33 | H36 | 1.104258 |
| C33 | H34 | 1.100446 |
| C37 | H39 | 1.104360 |
| C37 | H40 | 1.100052 |
| C37 | H38 | 1.107666 |
| Eu41 | O45 | 2.551171 |
| Eu41 | O44 | 2.540189 |
| Eu41 | N42 | 2.976619 |
| Eu41 | N50 | 3.012400 |
| Eu41 | O53 | 2.583991 |
| Eu41 | O52 | 2.575860 |
| Eu41 | O48 | 2.549577 |
| Eu41 | N46 | 2.996738 |
| Eu41 | O49 | 2.578928 |
| N42 | O45 | 1.278939 |
| N42 | O43 | 1.231659 |
| N42 | O44 | 1.280045 |
| N46 | O49 | 1.276395 |
| N46 | O47 | 1.232757 |
| N46 | O48 | 1.280208 |
| N50 | O53 | 1.276511 |
| N50 | O52 | 1.278741 |
| N50 | O51 | 1.234616 |
Solvation input
| CPCM Dielectric | -0.09471280Eh |
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 | -1939.56143491 | Eh |
| Nuclear Repulsion | 4629.82970201 | Eh |
| Electronic Energy | -6569.39113692 | Eh |
| One Electron Energy | -11885.48637643 | Eh |
| Two Electron Energy | 5316.09523951 | Eh |
| Potential Energy | -3836.09459488 | Eh |
| Kinetic Energy | 1896.53315997 | Eh |
| Virial Ratio | 2.02268786 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.25446 | 18.32112 | 0.06666 |
| y | -113.80458 | 104.58802 | -9.21656 |
| z | -33.78013 | 31.54577 | -2.23436 |
| μ [Debye] | 24.10582 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1939.56143491 | Eh |
| Dispersion correction | -0.08196004 | Eh |
| Final Single Point Energy | -1939.64339495 | Eh |
| CPCM Dielectric | -0.0947128 | Eh |
| Nuclear Repulsion | 4629.82970201 | Eh |
| Zero point vibrational energy | 0.37697101 | Eh |
| Total enthalpy | -1939.22836784 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06326302 | Eh |
| Rotational entropy | 0.01760382 | Eh |
| Translational entropy | 0.02154457 | Eh |
| Final entropy | 0.10241141 | Eh |
| Final Gibbs free energy | -1939.33077925 | Eh |
Report data
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