GENERAL INFO
| Title: | hexa-F_Ce_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467188 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H12CeF6N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.396350 |
| C1 | C3 | 1.414478 |
| C1 | F51 | 1.329648 |
| C2 | C4 | 1.411098 |
| C2 | F55 | 1.334744 |
| C3 | C5 | 1.431233 |
| C3 | C7 | 1.433570 |
| C4 | N6 | 1.337098 |
| C4 | C15 | 1.511650 |
| C5 | C10 | 1.452156 |
| C5 | N6 | 1.345532 |
| N6 | Ce37 | 2.731463 |
| C7 | C8 | 1.379237 |
| C7 | F54 | 1.337038 |
| C8 | F53 | 1.337250 |
| C8 | C9 | 1.433027 |
| C9 | C11 | 1.414450 |
| C9 | C10 | 1.431101 |
| C10 | N12 | 1.343180 |
| C11 | F50 | 1.330278 |
| C11 | C14 | 1.396659 |
| N12 | C13 | 1.335434 |
| N12 | Ce37 | 2.752906 |
| C13 | C17 | 1.511693 |
| C13 | C14 | 1.412199 |
| C14 | F52 | 1.334864 |
| C15 | N19 | 1.336113 |
| C15 | O16 | 1.263943 |
| O16 | Ce37 | 2.550029 |
| C17 | O18 | 1.264267 |
| C17 | N20 | 1.337175 |
| O18 | Ce37 | 2.534041 |
| N19 | C25 | 1.462043 |
| N19 | C21 | 1.460630 |
| N20 | C33 | 1.462493 |
| N20 | C29 | 1.461003 |
| C21 | H22 | 1.104949 |
| C21 | H24 | 1.105410 |
| C21 | H23 | 1.100447 |
| C25 | H28 | 1.107383 |
| C25 | H27 | 1.103664 |
| C25 | H26 | 1.100481 |
| C29 | H30 | 1.100388 |
| C29 | H32 | 1.105271 |
| C29 | H31 | 1.104935 |
| C33 | H35 | 1.103850 |
| C33 | H34 | 1.107302 |
| C33 | H36 | 1.100169 |
| Ce37 | O49 | 2.644338 |
| Ce37 | O41 | 2.613006 |
| Ce37 | O40 | 2.607672 |
| Ce37 | O48 | 2.627692 |
| Ce37 | O44 | 2.607233 |
| Ce37 | O45 | 2.632051 |
| N38 | O39 | 1.229526 |
| N38 | O41 | 1.281139 |
| N38 | O40 | 1.281640 |
| N42 | O44 | 1.282967 |
| N42 | O45 | 1.277946 |
| N42 | O43 | 1.230440 |
| N46 | O48 | 1.280806 |
| N46 | O47 | 1.232410 |
| N46 | O49 | 1.278200 |
Solvation input
| CPCM Dielectric | -0.07603176Eh |
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 |
| Ce | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2530.94405773 | Eh |
| Nuclear Repulsion | 5983.09747263 | Eh |
| Electronic Energy | -8514.04153037 | Eh |
| One Electron Energy | -15405.94302137 | Eh |
| Two Electron Energy | 6891.90149100 | Eh |
| Potential Energy | -5016.67063202 | Eh |
| Kinetic Energy | 2485.72657429 | Eh |
| Virial Ratio | 2.01819085 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.55940 | 33.40419 | -2.15521 |
| y | -132.39166 | 125.80380 | -6.58786 |
| z | -37.17047 | 35.45500 | -1.71547 |
| μ [Debye] | 18.14986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2530.94405773 | Eh |
| Dispersion correction | -0.08451889 | Eh |
| Final Single Point Energy | -2531.02857662 | Eh |
| CPCM Dielectric | -0.07603176 | Eh |
| Nuclear Repulsion | 5983.09747263 | Eh |
| Zero point vibrational energy | 0.32772981 | Eh |
| Total enthalpy | -2530.65657212 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07536354 | Eh |
| Rotational entropy | 0.0181406 | Eh |
| Translational entropy | 0.021737 | Eh |
| Final entropy | 0.11524114 | Eh |
| Final Gibbs free energy | -2530.77181326 | Eh |
Report data
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