GENERAL INFO
| Title: | hexa-F_Eu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467193 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H12EuF6N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.397467 |
| C1 | C3 | 1.414124 |
| C1 | F51 | 1.329424 |
| C2 | F55 | 1.334521 |
| C2 | C4 | 1.411218 |
| C3 | C5 | 1.430182 |
| C3 | C7 | 1.434080 |
| C4 | N6 | 1.337755 |
| C4 | C15 | 1.511554 |
| C5 | C10 | 1.450468 |
| C5 | N6 | 1.344695 |
| N6 | Eu37 | 2.625637 |
| C7 | C8 | 1.379828 |
| C7 | F54 | 1.336823 |
| C8 | F53 | 1.337106 |
| C8 | C9 | 1.433301 |
| C9 | C11 | 1.414153 |
| C9 | C10 | 1.429935 |
| C10 | N12 | 1.341745 |
| C11 | F50 | 1.330246 |
| C11 | C14 | 1.397651 |
| N12 | C13 | 1.335371 |
| N12 | Eu37 | 2.662925 |
| C13 | C17 | 1.511348 |
| C13 | C14 | 1.413021 |
| C14 | F52 | 1.334537 |
| C15 | N19 | 1.335562 |
| C15 | O16 | 1.264730 |
| O16 | Eu37 | 2.474434 |
| C17 | O18 | 1.264968 |
| C17 | N20 | 1.337267 |
| O18 | Eu37 | 2.454304 |
| N19 | C25 | 1.462170 |
| N19 | C21 | 1.460829 |
| N20 | C33 | 1.462760 |
| N20 | C29 | 1.461431 |
| C21 | H22 | 1.104790 |
| C21 | H24 | 1.105473 |
| C21 | H23 | 1.100388 |
| C25 | H28 | 1.107436 |
| C25 | H27 | 1.103401 |
| C25 | H26 | 1.100532 |
| C29 | H30 | 1.100258 |
| C29 | H32 | 1.105191 |
| C29 | H31 | 1.104782 |
| C33 | H34 | 1.107303 |
| C33 | H35 | 1.103753 |
| C33 | H36 | 1.100342 |
| Eu37 | N38 | 2.962744 |
| Eu37 | O41 | 2.537003 |
| Eu37 | O40 | 2.525833 |
| Eu37 | N42 | 2.982440 |
| Eu37 | O45 | 2.565856 |
| Eu37 | N46 | 2.991797 |
| Eu37 | O49 | 2.558342 |
| Eu37 | O48 | 2.558345 |
| Eu37 | O44 | 2.533251 |
| N38 | O39 | 1.229328 |
| N38 | O41 | 1.280300 |
| N38 | O40 | 1.281313 |
| N42 | O43 | 1.230280 |
| N42 | O45 | 1.276842 |
| N42 | O44 | 1.282216 |
| N46 | O49 | 1.278280 |
| N46 | O48 | 1.279732 |
| N46 | O47 | 1.232087 |
Solvation input
| CPCM Dielectric | -0.07610400Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
| Eu | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2534.01648865 | Eh |
| Nuclear Repulsion | 6048.57495610 | Eh |
| Electronic Energy | -8582.59144475 | Eh |
| One Electron Energy | -15542.24090532 | Eh |
| Two Electron Energy | 6959.64946056 | Eh |
| Potential Energy | -5021.37683502 | Eh |
| Kinetic Energy | 2487.36034637 | Eh |
| Virial Ratio | 2.01875729 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.14282 | 26.71178 | -1.43104 |
| y | -138.59339 | 132.35509 | -6.23830 |
| z | -40.07017 | 38.75289 | -1.31728 |
| μ [Debye] | 16.60933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2534.01648865 | Eh |
| Dispersion correction | -0.08415152 | Eh |
| Final Single Point Energy | -2534.10064018 | Eh |
| CPCM Dielectric | -0.076104 | Eh |
| Nuclear Repulsion | 6048.5749561 | Eh |
| Zero point vibrational energy | 0.32859996 | Eh |
| Total enthalpy | -2533.72827747 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07389814 | Eh |
| Rotational entropy | 0.01810737 | Eh |
| Translational entropy | 0.021759 | Eh |
| Final entropy | 0.11376451 | Eh |
| Final Gibbs free energy | -2533.84204197 | Eh |
Report data
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