GENERAL INFO
| Title: | X_position,_CF3_group,_Ce_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438697 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16CeF6N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.388359 |
| C1 | H53 | 1.094503 |
| C1 | C3 | 1.421533 |
| C2 | H11 | 1.095585 |
| C2 | C4 | 1.412125 |
| C3 | C7 | 1.451826 |
| C3 | C5 | 1.425798 |
| C4 | C17 | 1.511235 |
| C4 | N6 | 1.337102 |
| C5 | C10 | 1.448144 |
| C5 | N6 | 1.350051 |
| N6 | Ce39 | 2.688939 |
| C7 | C58 | 1.532636 |
| C7 | C8 | 1.390053 |
| C8 | C54 | 1.531328 |
| C8 | C9 | 1.451973 |
| C9 | C12 | 1.421765 |
| C9 | C10 | 1.426911 |
| C10 | N13 | 1.348047 |
| C12 | H52 | 1.093957 |
| C12 | C15 | 1.388517 |
| N13 | C14 | 1.335762 |
| N13 | Ce39 | 2.719150 |
| C14 | C19 | 1.511556 |
| C14 | C15 | 1.412815 |
| C15 | H16 | 1.094945 |
| C17 | O18 | 1.265528 |
| C17 | N21 | 1.338837 |
| O18 | Ce39 | 2.534979 |
| C19 | N22 | 1.339742 |
| C19 | O20 | 1.265954 |
| O20 | Ce39 | 2.517732 |
| N21 | C27 | 1.461899 |
| N21 | C23 | 1.462237 |
| N22 | C35 | 1.462214 |
| N22 | C31 | 1.462670 |
| C23 | H24 | 1.106703 |
| C23 | H26 | 1.104661 |
| C23 | H25 | 1.100223 |
| C27 | H29 | 1.103858 |
| C27 | H28 | 1.100313 |
| C27 | H30 | 1.107604 |
| C31 | H34 | 1.104360 |
| C31 | H32 | 1.100318 |
| C31 | H33 | 1.106853 |
| C35 | H36 | 1.107463 |
| C35 | H37 | 1.104314 |
| C35 | H38 | 1.100022 |
| Ce39 | O42 | 2.619205 |
| Ce39 | O43 | 2.627491 |
| Ce39 | O46 | 2.619886 |
| Ce39 | O51 | 2.652129 |
| Ce39 | O50 | 2.640802 |
| Ce39 | O47 | 2.644955 |
| N40 | O41 | 1.231163 |
| N40 | O42 | 1.281142 |
| N40 | O43 | 1.279685 |
| N44 | O47 | 1.277128 |
| N44 | O45 | 1.232289 |
| N44 | O46 | 1.281512 |
| N48 | O49 | 1.233690 |
| N48 | O50 | 1.279615 |
| N48 | O51 | 1.278040 |
| C54 | F56 | 1.349547 |
| C54 | F55 | 1.357633 |
| C54 | F57 | 1.362121 |
| C58 | F60 | 1.356615 |
| C58 | F59 | 1.360590 |
| C58 | F61 | 1.352569 |
Solvation input
| CPCM Dielectric | -0.08931636Eh |
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 |
| Ce | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2609.46278728 | Eh |
| Nuclear Repulsion | 6398.56329472 | Eh |
| Electronic Energy | -9008.02608200 | Eh |
| One Electron Energy | -16342.41519736 | Eh |
| Two Electron Energy | 7334.38911536 | Eh |
| Potential Energy | -5172.74513149 | Eh |
| Kinetic Energy | 2563.28234422 | Eh |
| Virial Ratio | 2.01801614 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -140.98292 | 135.50183 | -5.48109 |
| y | -127.34981 | 122.73352 | -4.61629 |
| z | 0.63150 | -0.16930 | 0.46219 |
| μ [Debye] | 18.25254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2609.46278728 | Eh |
| Dispersion correction | -0.09291429 | Eh |
| Final Single Point Energy | -2609.55570157 | Eh |
| CPCM Dielectric | -0.08931636 | Eh |
| Nuclear Repulsion | 6398.56329472 | Eh |
| Zero point vibrational energy | 0.38343697 | Eh |
| Total enthalpy | -2609.12613403 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07888092 | Eh |
| Rotational entropy | 0.01834308 | Eh |
| Translational entropy | 0.02178858 | Eh |
| Final entropy | 0.11901257 | Eh |
| Final Gibbs free energy | -2609.2451466 | Eh |
Report data
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