GENERAL INFO
| Title: | tetra-F_Nd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467220 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H14F4N7NdO11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.419454 |
| C1 | F51 | 1.336472 |
| C1 | C2 | 1.386514 |
| C2 | H55 | 1.095623 |
| C2 | C4 | 1.410639 |
| C3 | C5 | 1.430843 |
| C3 | C7 | 1.431430 |
| C4 | N6 | 1.338388 |
| C4 | C15 | 1.511642 |
| C5 | C10 | 1.452073 |
| C5 | N6 | 1.348076 |
| N6 | Nd37 | 2.645457 |
| C7 | C8 | 1.380178 |
| C7 | F53 | 1.338437 |
| C8 | F52 | 1.338756 |
| C8 | C9 | 1.430819 |
| C9 | C11 | 1.419144 |
| C9 | C10 | 1.430756 |
| C10 | N12 | 1.346124 |
| C11 | F50 | 1.337245 |
| C11 | C14 | 1.386139 |
| N12 | C13 | 1.336942 |
| N12 | Nd37 | 2.683332 |
| C13 | C17 | 1.511661 |
| C13 | C14 | 1.412590 |
| C14 | H54 | 1.094976 |
| C15 | N19 | 1.338434 |
| C15 | O16 | 1.265526 |
| O16 | Nd37 | 2.504975 |
| C17 | O18 | 1.265625 |
| C17 | N20 | 1.340447 |
| O18 | Nd37 | 2.484790 |
| N19 | C25 | 1.462018 |
| N19 | C21 | 1.462308 |
| N20 | C33 | 1.462480 |
| N20 | C29 | 1.462997 |
| C21 | H24 | 1.104677 |
| C21 | H22 | 1.106821 |
| C21 | H23 | 1.100392 |
| C25 | H28 | 1.107530 |
| C25 | H27 | 1.104006 |
| C25 | H26 | 1.100172 |
| C29 | H31 | 1.106893 |
| C29 | H32 | 1.104303 |
| C29 | H30 | 1.100337 |
| C33 | H35 | 1.104274 |
| C33 | H36 | 1.100097 |
| C33 | H34 | 1.107481 |
| Nd37 | O40 | 2.580181 |
| Nd37 | O41 | 2.590080 |
| Nd37 | O49 | 2.611066 |
| Nd37 | O48 | 2.605727 |
| Nd37 | O44 | 2.588089 |
| Nd37 | O45 | 2.612604 |
| N38 | O40 | 1.281100 |
| N38 | O41 | 1.279468 |
| N38 | O39 | 1.230844 |
| N42 | O45 | 1.277041 |
| N42 | O43 | 1.231963 |
| N42 | O44 | 1.280994 |
| N46 | O49 | 1.278009 |
| N46 | O48 | 1.279504 |
| N46 | O47 | 1.233333 |
Solvation input
| CPCM Dielectric | -0.08749381Eh |
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 |
| Nd | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2334.06019764 | Eh |
| Nuclear Repulsion | 5488.24736372 | Eh |
| Electronic Energy | -7822.30756136 | Eh |
| One Electron Energy | -14145.45932053 | Eh |
| Two Electron Energy | 6323.15175917 | Eh |
| Potential Energy | -4623.51537586 | Eh |
| Kinetic Energy | 2289.45517822 | Eh |
| Virial Ratio | 2.01948281 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.89860 | 22.15536 | -0.74324 |
| y | -131.06364 | 124.42260 | -6.64104 |
| z | -38.42379 | 37.01309 | -1.41070 |
| μ [Debye] | 17.35991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2334.06019764 | Eh |
| Dispersion correction | -0.08291876 | Eh |
| Final Single Point Energy | -2334.1431164 | Eh |
| CPCM Dielectric | -0.08749381 | Eh |
| Nuclear Repulsion | 5488.24736372 | Eh |
| Zero point vibrational energy | 0.34399059 | Eh |
| Total enthalpy | -2333.75698329 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07123935 | Eh |
| Rotational entropy | 0.01800648 | Eh |
| Translational entropy | 0.02167606 | Eh |
| Final entropy | 0.11092189 | Eh |
| Final Gibbs free energy | -2333.86790518 | Eh |
Report data
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