GENERAL INFO
| Title: | Y_position,_Me_group,_Eu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438336 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22EuN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.431272 |
| C1 | C54 | 1.498560 |
| C1 | C2 | 1.398416 |
| C2 | C4 | 1.411311 |
| C2 | H11 | 1.095806 |
| C3 | C5 | 1.426023 |
| C3 | C7 | 1.437155 |
| C4 | N6 | 1.338425 |
| C4 | C19 | 1.509428 |
| C5 | C10 | 1.449519 |
| C5 | N6 | 1.351004 |
| N6 | Eu41 | 2.565880 |
| C7 | C8 | 1.376982 |
| C7 | H12 | 1.096802 |
| C8 | H13 | 1.096720 |
| C8 | C9 | 1.436718 |
| C9 | C14 | 1.430847 |
| C9 | C10 | 1.425805 |
| C10 | N15 | 1.349070 |
| C14 | C17 | 1.398000 |
| C14 | C58 | 1.498933 |
| N15 | C16 | 1.337031 |
| N15 | Eu41 | 2.604576 |
| C16 | C21 | 1.509677 |
| C16 | C17 | 1.413507 |
| C17 | H18 | 1.094782 |
| C19 | N23 | 1.340521 |
| C19 | O20 | 1.267008 |
| O20 | Eu41 | 2.468579 |
| C21 | O22 | 1.267327 |
| C21 | N24 | 1.342504 |
| O22 | Eu41 | 2.446731 |
| N23 | C29 | 1.461394 |
| N23 | C25 | 1.461897 |
| N24 | C33 | 1.462434 |
| N24 | C37 | 1.462073 |
| C25 | H26 | 1.106906 |
| C25 | H28 | 1.104870 |
| C25 | H27 | 1.100168 |
| C29 | H31 | 1.104030 |
| C29 | H32 | 1.107789 |
| C29 | H30 | 1.100331 |
| C33 | H35 | 1.107091 |
| C33 | H36 | 1.104333 |
| C33 | H34 | 1.100376 |
| C37 | H39 | 1.104376 |
| C37 | H40 | 1.100091 |
| C37 | H38 | 1.107708 |
| Eu41 | N50 | 3.016385 |
| Eu41 | O53 | 2.589063 |
| Eu41 | O52 | 2.578840 |
| Eu41 | O48 | 2.554066 |
| Eu41 | N46 | 3.000439 |
| Eu41 | O49 | 2.582425 |
| Eu41 | O44 | 2.542756 |
| Eu41 | N42 | 2.979594 |
| Eu41 | O45 | 2.554560 |
| N42 | O44 | 1.280152 |
| N42 | O43 | 1.232074 |
| N42 | O45 | 1.278414 |
| N46 | O49 | 1.275986 |
| N46 | O47 | 1.233384 |
| N46 | O48 | 1.279882 |
| N50 | O53 | 1.276163 |
| N50 | O52 | 1.278615 |
| N50 | O51 | 1.235056 |
| C54 | H57 | 1.102235 |
| C54 | H55 | 1.107934 |
| C54 | H56 | 1.107894 |
| C58 | H61 | 1.102345 |
| C58 | H60 | 1.107805 |
| C58 | H59 | 1.108088 |
Solvation input
| CPCM Dielectric | -0.09758154Eh |
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 | -2018.03865179 | Eh |
| Nuclear Repulsion | 5042.60605159 | Eh |
| Electronic Energy | -7060.64470338 | Eh |
| One Electron Energy | -12814.85027838 | Eh |
| Two Electron Energy | 5754.20557501 | Eh |
| Potential Energy | -3991.97673316 | Eh |
| Kinetic Energy | 1973.93808138 | Eh |
| Virial Ratio | 2.02234142 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.35940 | 14.46034 | 0.10093 |
| y | -153.57313 | 143.58331 | -9.98982 |
| z | -45.86903 | 43.39763 | -2.47140 |
| μ [Debye] | 26.15886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2018.03865179 | Eh |
| Dispersion correction | -0.09001746 | Eh |
| Final Single Point Energy | -2018.12866924 | Eh |
| CPCM Dielectric | -0.09758154 | Eh |
| Nuclear Repulsion | 5042.60605159 | Eh |
| Zero point vibrational energy | 0.43066124 | Eh |
| Total enthalpy | -2017.65654435 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06957125 | Eh |
| Rotational entropy | 0.01778633 | Eh |
| Translational entropy | 0.0216035 | Eh |
| Final entropy | 0.10896108 | Eh |
| Final Gibbs free energy | -2017.76550544 | Eh |
Report data
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