GENERAL INFO
| Title: | constrF15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485114 |
| 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 | C3 | 2.067474 |
| Au1 | P11 | 2.307272 |
| C2 | H14 | 1.085402 |
| C2 | C3 | 1.331845 |
| C2 | C5 | 1.563476 |
| C3 | C7 | 1.497980 |
| C4 | C28 | 1.435674 |
| C4 | C5 | 1.459046 |
| C4 | C10 | 1.460553 |
| C5 | H6 | 1.091055 |
| C5 | H25 | 1.085195 |
| C7 | C10 | 1.582008 |
| C7 | H9 | 1.094153 |
| C7 | H8 | 1.091863 |
| C10 | H26 | 1.085813 |
| C10 | H27 | 1.089834 |
| P11 | C15 | 1.812187 |
| P11 | C13 | 1.812333 |
| P11 | C12 | 1.812231 |
| C12 | H21 | 1.091728 |
| C12 | H19 | 1.091747 |
| C12 | H20 | 1.092586 |
| C13 | H23 | 1.092630 |
| C13 | H24 | 1.091703 |
| C13 | H22 | 1.091715 |
| C15 | H18 | 1.091724 |
| C15 | H16 | 1.091725 |
| C15 | H17 | 1.092605 |
| C28 | C30 | 1.408723 |
| C28 | C29 | 1.408693 |
| C29 | H32 | 1.080782 |
| C29 | C31 | 1.371445 |
| C30 | C33 | 1.371173 |
| C30 | H34 | 1.080632 |
| C31 | F36 | 1.337619 |
| C31 | C35 | 1.389945 |
| C33 | F38 | 1.337627 |
| C33 | C35 | 1.390438 |
| C35 | F37 | 1.322442 |
Solvation input
| CPCM Dielectric | -0.07802251256260Eh |
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 | -1359.52218181411104 | Eh |
| Nuclear Repulsion | 1796.75557537238865 | Eh |
| Electronic Energy | -3156.19501888147852 | Eh |
| One Electron Energy | -5467.50320110051507 | Eh |
| Two Electron Energy | 2311.30818221903655 | Eh |
| Potential Energy | -2624.29886568499069 | Eh |
| Kinetic Energy | 1264.77668387087965 | Eh |
| Virial Ratio | 2.07491085118146 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.935833420 | 3.231676969 | 0.295843549 |
| y | 268.648639741 | -268.735405590 | -0.086765849 |
| z | -19.373946058 | 20.798077365 | 1.424131307 |
| μ [Debye] | 3.703707322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.52218181 | Eh |
| Dispersion correction | -0.1041858 | Eh |
| Final Single Point Energy | -1359.62839117 | Eh |
| CPCM Dielectric | -0.07802251 | Eh |
| Nuclear Repulsion | 1796.75557537 | Eh |
| Zero point vibrational energy | 0.29766348 | Eh |
| Total enthalpy | -1359.30767816 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03505078 | Eh |
| Rotational entropy | 0.01707521 | Eh |
| Translational entropy | 0.02110237 | Eh |
| Final entropy | 0.07322835 | Eh |
| Final Gibbs free energy | -1359.38090652 | Eh |
Report data
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