GENERAL INFO
| Title: | alt-constrF4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485111 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C16H20F3AuP |
| Calculation type: | Geometry optimization Minimum Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | P11 | 2.307116 |
| Au1 | C3 | 2.067508 |
| C2 | H14 | 1.085294 |
| C2 | C5 | 1.565230 |
| C2 | C3 | 1.331735 |
| C3 | C7 | 1.497591 |
| C4 | C28 | 1.439934 |
| C4 | C5 | 1.456793 |
| C4 | C10 | 1.459843 |
| C5 | H25 | 1.085507 |
| C5 | H6 | 1.091044 |
| C7 | H9 | 1.094042 |
| C7 | H8 | 1.091857 |
| C7 | C10 | 1.582263 |
| C10 | H27 | 1.090260 |
| C10 | H26 | 1.086208 |
| P11 | C12 | 1.812180 |
| P11 | C13 | 1.812192 |
| P11 | C15 | 1.812283 |
| C12 | H19 | 1.091730 |
| C12 | H21 | 1.091715 |
| C12 | H20 | 1.092573 |
| C13 | H22 | 1.091707 |
| C13 | H24 | 1.091732 |
| C13 | H23 | 1.092613 |
| C15 | H16 | 1.091717 |
| C15 | H18 | 1.091720 |
| C15 | H17 | 1.092599 |
| C28 | C30 | 1.405098 |
| C28 | C29 | 1.408879 |
| C29 | H32 | 1.081231 |
| C29 | C31 | 1.378638 |
| C30 | C33 | 1.383403 |
| C30 | H34 | 1.080987 |
| C31 | H36 | 1.083613 |
| C31 | C35 | 1.393171 |
| C33 | H37 | 1.081964 |
| C33 | C35 | 1.387783 |
| C35 | C38 | 1.512230 |
| C38 | F41 | 1.341781 |
| C38 | F40 | 1.347798 |
| C38 | F39 | 1.348564 |
Solvation input
| CPCM Dielectric | -0.07731420659345Eh |
Parameters: |
|
| Epsilon | 8.9300 |
| Refrac | 1.4242 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Au | 2.1700 |
| C | 1.8500 |
| H | 1.2000 |
| P | 2.1200 |
| F | 1.7300 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1398.90971564119559 | Eh |
| Nuclear Repulsion | 1904.83734406882354 | Eh |
| Electronic Energy | -3303.66367845009290 | Eh |
| One Electron Energy | -5735.70278986835092 | Eh |
| Two Electron Energy | 2432.03911141825802 | Eh |
| Potential Energy | -2703.16124338882219 | Eh |
| Kinetic Energy | 1304.25152774762682 | Eh |
| Virial Ratio | 2.07257663562567 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.703076668 | -4.779072816 | -0.075996147 |
| y | 321.361711223 | -322.152844401 | -0.791133178 |
| z | -10.749648516 | 12.400986432 | 1.651337916 |
| μ [Debye] | 4.658210854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1398.90971564 | Eh |
| Dispersion correction | -0.10989199 | Eh |
| Final Single Point Energy | -1399.02085659 | Eh |
| CPCM Dielectric | -0.07731421 | Eh |
| Nuclear Repulsion | 1904.83734407 | Eh |
| Zero point vibrational energy | 0.32690114 | Eh |
| Total enthalpy | -1398.66980633 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03732376 | Eh |
| Rotational entropy | 0.01729493 | Eh |
| Translational entropy | 0.02114289 | Eh |
| Final entropy | 0.07576158 | Eh |
| Final Gibbs free energy | -1398.74556791 | Eh |
Report data
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