GENERAL INFO
| Title: | constrF24 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485118 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C17H19F6AuP |
| Calculation type: | Geometry optimization Minimum Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | P11 | 2.306881 |
| Au1 | C3 | 2.067751 |
| C2 | C5 | 1.571232 |
| C2 | H14 | 1.085027 |
| C2 | C3 | 1.332186 |
| C3 | C7 | 1.495393 |
| C4 | C10 | 1.460253 |
| C4 | C28 | 1.444583 |
| C4 | C5 | 1.451408 |
| C5 | H25 | 1.085285 |
| C5 | H6 | 1.089533 |
| C7 | C10 | 1.583446 |
| C7 | H8 | 1.091771 |
| C7 | H9 | 1.094177 |
| C10 | H26 | 1.086172 |
| C10 | H27 | 1.089911 |
| P11 | C12 | 1.811901 |
| P11 | C13 | 1.812123 |
| P11 | C15 | 1.811965 |
| C12 | H21 | 1.091717 |
| C12 | H20 | 1.092581 |
| C12 | H19 | 1.091703 |
| C13 | H23 | 1.092595 |
| C13 | H22 | 1.091683 |
| C13 | H24 | 1.091724 |
| C15 | H16 | 1.091738 |
| C15 | H17 | 1.092626 |
| C15 | H18 | 1.091723 |
| C28 | C29 | 1.401792 |
| C28 | C30 | 1.406087 |
| C29 | H32 | 1.081876 |
| C29 | C31 | 1.383986 |
| C30 | H34 | 1.080429 |
| C30 | C33 | 1.378725 |
| C31 | C36 | 1.509432 |
| C31 | C35 | 1.386087 |
| C33 | C37 | 1.509047 |
| C33 | C35 | 1.392172 |
| C35 | H38 | 1.083470 |
| C36 | F41 | 1.349537 |
| C36 | F40 | 1.347256 |
| C36 | F39 | 1.342526 |
| C37 | F42 | 1.343563 |
| C37 | F43 | 1.346312 |
| C37 | F44 | 1.349545 |
Solvation input
| CPCM Dielectric | -0.08248465292150Eh |
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 | -1736.11858886117921 | Eh |
| Nuclear Repulsion | 2587.64452223471289 | Eh |
| Electronic Energy | -4323.67634923544756 | Eh |
| One Electron Energy | -7563.19377196879759 | Eh |
| Two Electron Energy | 3239.51742273335003 | Eh |
| Potential Energy | -3376.24930964701616 | Eh |
| Kinetic Energy | 1640.13072078583673 | Eh |
| Virial Ratio | 2.05852452299007 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.548376423 | -34.681067560 | -1.132691137 |
| y | 366.196583892 | -368.121898380 | -1.925314487 |
| z | -5.625332239 | 6.970589238 | 1.345256999 |
| μ [Debye] | 6.627974782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1736.11858886 | Eh |
| Dispersion correction | -0.11741606 | Eh |
| Final Single Point Energy | -1736.23863443 | Eh |
| CPCM Dielectric | -0.08248465 | Eh |
| Nuclear Repulsion | 2587.64452223 | Eh |
| Zero point vibrational energy | 0.33089463 | Eh |
| Total enthalpy | -1735.87974797 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04549094 | Eh |
| Rotational entropy | 0.01773499 | Eh |
| Translational entropy | 0.02132441 | Eh |
| Final entropy | 0.08455033 | Eh |
| Final Gibbs free energy | -1735.9642983 | Eh |
Report data
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