GENERAL INFO
| Title: | tetra-F_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467231 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H14F4LuN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.418680 |
| C1 | F51 | 1.336404 |
| C1 | C2 | 1.387531 |
| C2 | H55 | 1.094559 |
| C2 | C4 | 1.411361 |
| C3 | C5 | 1.428698 |
| C3 | C7 | 1.432142 |
| C4 | N6 | 1.338917 |
| C4 | C15 | 1.510433 |
| C5 | C10 | 1.447407 |
| C5 | N6 | 1.345844 |
| N6 | Lu37 | 2.516596 |
| C7 | C8 | 1.381470 |
| C7 | F53 | 1.338370 |
| C8 | F52 | 1.338614 |
| C8 | C9 | 1.431388 |
| C9 | C11 | 1.418377 |
| C9 | C10 | 1.428363 |
| C10 | N12 | 1.342609 |
| C11 | F50 | 1.337616 |
| C11 | C14 | 1.387191 |
| N12 | C13 | 1.336174 |
| N12 | Lu37 | 2.570463 |
| C13 | C17 | 1.510224 |
| C13 | C14 | 1.413643 |
| C14 | H54 | 1.094143 |
| C15 | N19 | 1.339425 |
| C15 | O16 | 1.264493 |
| O16 | Lu37 | 2.367135 |
| C17 | O18 | 1.265062 |
| C17 | N20 | 1.340688 |
| O18 | Lu37 | 2.352581 |
| N19 | C25 | 1.462015 |
| N19 | C21 | 1.461874 |
| N20 | C29 | 1.462729 |
| N20 | C33 | 1.463055 |
| C21 | H24 | 1.104418 |
| C21 | H22 | 1.107135 |
| C21 | H23 | 1.100273 |
| C25 | H28 | 1.107529 |
| C25 | H27 | 1.103720 |
| C25 | H26 | 1.100465 |
| C29 | H32 | 1.103642 |
| C29 | H30 | 1.100862 |
| C29 | H31 | 1.107085 |
| C33 | H36 | 1.099904 |
| C33 | H35 | 1.104200 |
| C33 | H34 | 1.107498 |
| Lu37 | O45 | 2.477408 |
| Lu37 | O49 | 2.527591 |
| Lu37 | O48 | 2.471571 |
| Lu37 | O44 | 2.455717 |
| Lu37 | O41 | 2.442417 |
| Lu37 | O40 | 2.439193 |
| N38 | O41 | 1.279090 |
| N38 | O39 | 1.230591 |
| N38 | O40 | 1.278864 |
| N42 | O45 | 1.276288 |
| N42 | O43 | 1.230076 |
| N42 | O44 | 1.281041 |
| N46 | O49 | 1.273060 |
| N46 | O48 | 1.280851 |
| N46 | O47 | 1.233595 |
Solvation input
| CPCM Dielectric | -0.08747229Eh |
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 |
| Lu | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2340.54906357 | Eh |
| Nuclear Repulsion | 5576.86326599 | Eh |
| Electronic Energy | -7917.41232956 | Eh |
| One Electron Energy | -14333.77019397 | Eh |
| Two Electron Energy | 6416.35786441 | Eh |
| Potential Energy | -4633.40721723 | Eh |
| Kinetic Energy | 2292.85815366 | Eh |
| Virial Ratio | 2.02079976 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.63912 | 7.90513 | 0.26601 |
| y | -150.12141 | 143.91582 | -6.20559 |
| z | -44.88545 | 43.32487 | -1.56058 |
| μ [Debye] | 16.27852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2340.54906357 | Eh |
| Dispersion correction | -0.08397784 | Eh |
| Final Single Point Energy | -2340.63304142 | Eh |
| CPCM Dielectric | -0.08747229 | Eh |
| Nuclear Repulsion | 5576.86326599 | Eh |
| Zero point vibrational energy | 0.3450834 | Eh |
| Total enthalpy | -2340.24627989 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0700825 | Eh |
| Rotational entropy | 0.01796345 | Eh |
| Translational entropy | 0.02173488 | Eh |
| Final entropy | 0.10978083 | Eh |
| Final Gibbs free energy | -2340.35606072 | Eh |
Report data
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