GENERAL INFO
| Title: | alt-constrF15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485106 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H18F3AuP |
| Calculation type: | Geometry optimization Minimum Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | P11 | 2.307178 |
| Au1 | C3 | 2.067599 |
| C2 | H14 | 1.085257 |
| C2 | C3 | 1.331702 |
| C2 | C5 | 1.564991 |
| C3 | C7 | 1.497555 |
| C4 | C28 | 1.435882 |
| C4 | C5 | 1.457129 |
| C4 | C10 | 1.460324 |
| C5 | H6 | 1.091068 |
| C5 | H25 | 1.085627 |
| C7 | C10 | 1.580723 |
| C7 | H9 | 1.094124 |
| C7 | H8 | 1.091808 |
| C10 | H27 | 1.090358 |
| C10 | H26 | 1.086353 |
| P11 | C15 | 1.812316 |
| P11 | C13 | 1.812143 |
| P11 | C12 | 1.812136 |
| C12 | H21 | 1.091721 |
| C12 | H19 | 1.091738 |
| C12 | H20 | 1.092568 |
| C13 | H22 | 1.091718 |
| C13 | H23 | 1.092627 |
| C13 | H24 | 1.091718 |
| C15 | H16 | 1.091711 |
| C15 | H17 | 1.092587 |
| C15 | H18 | 1.091727 |
| C28 | C30 | 1.407430 |
| C28 | C29 | 1.408386 |
| C29 | H32 | 1.081474 |
| C29 | C31 | 1.371347 |
| C30 | C33 | 1.372232 |
| C30 | H34 | 1.081082 |
| C31 | F36 | 1.337694 |
| C31 | C35 | 1.390461 |
| C33 | F38 | 1.337734 |
| C33 | C35 | 1.389816 |
| C35 | F37 | 1.322971 |
Solvation input
| CPCM Dielectric | -0.07866113233688Eh |
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 | -1359.52340878357018 | Eh |
| Nuclear Repulsion | 1791.39248233399758 | Eh |
| Electronic Energy | -3150.83254538301799 | Eh |
| One Electron Energy | -5456.71084673470341 | Eh |
| Two Electron Energy | 2305.87830135168542 | Eh |
| Potential Energy | -2624.58051475061484 | Eh |
| Kinetic Energy | 1265.05710596704466 | Eh |
| Virial Ratio | 2.07467354823031 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.069987066 | 3.306871696 | 0.236884630 |
| y | 270.459565612 | -270.627225242 | -0.167659630 |
| z | -17.941396844 | 19.383364239 | 1.441967395 |
| μ [Debye] | 3.738685090 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.52340878 | Eh |
| Dispersion correction | -0.10417595 | Eh |
| Final Single Point Energy | -1359.62847533 | Eh |
| CPCM Dielectric | -0.07866113 | Eh |
| Nuclear Repulsion | 1791.39248233 | Eh |
| Zero point vibrational energy | 0.2974721 | Eh |
| Total enthalpy | -1359.30790123 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03517989 | Eh |
| Rotational entropy | 0.01707469 | Eh |
| Translational entropy | 0.02110237 | Eh |
| Final entropy | 0.07335695 | Eh |
| Final Gibbs free energy | -1359.38125818 | Eh |
Report data
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