GENERAL INFO
| Title: | constrF21 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485117 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H18F2AuNO2P |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | C3 | 2.067444 |
| Au1 | P11 | 2.307031 |
| C2 | C3 | 1.334016 |
| C2 | H14 | 1.084749 |
| C2 | C5 | 1.575328 |
| C3 | C7 | 1.491087 |
| C4 | C28 | 1.462801 |
| C4 | C5 | 1.440708 |
| C4 | C10 | 1.461609 |
| C5 | H25 | 1.084932 |
| C5 | H6 | 1.087268 |
| C7 | H8 | 1.091846 |
| C7 | C10 | 1.587326 |
| C7 | H9 | 1.093473 |
| C10 | H27 | 1.090343 |
| C10 | H26 | 1.085438 |
| P11 | C12 | 1.811499 |
| P11 | C15 | 1.811539 |
| P11 | C13 | 1.811519 |
| C12 | H20 | 1.092573 |
| C12 | H19 | 1.091676 |
| C12 | H21 | 1.091670 |
| C13 | H22 | 1.091690 |
| C13 | H23 | 1.092563 |
| C13 | H24 | 1.091658 |
| C15 | H17 | 1.092584 |
| C15 | H18 | 1.091658 |
| C15 | H16 | 1.091670 |
| C28 | C30 | 1.401851 |
| C28 | C29 | 1.397735 |
| C29 | H32 | 1.080617 |
| C29 | C31 | 1.379341 |
| C30 | C33 | 1.373906 |
| C30 | H34 | 1.081435 |
| C31 | F36 | 1.334152 |
| C31 | C35 | 1.384227 |
| C33 | C35 | 1.389634 |
| C33 | F37 | 1.334519 |
| C35 | N38 | 1.467526 |
| N38 | O39 | 1.212151 |
| N38 | O40 | 1.211977 |
Solvation input
| CPCM Dielectric | -0.08853690708015Eh |
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 |
| N | 1.8900 |
| O | 2.1140 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1464.83505192274902 | Eh |
| Nuclear Repulsion | 2064.36010170907957 | Eh |
| Electronic Energy | -3529.10180852331086 | Eh |
| One Electron Energy | -6140.45511362482284 | Eh |
| Two Electron Energy | 2611.35330510151198 | Eh |
| Potential Energy | -2834.60043583489551 | Eh |
| Kinetic Energy | 1369.76538391214649 | Eh |
| Virial Ratio | 2.06940580418165 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.109766149 | -36.997489333 | -0.887723184 |
| y | 318.971947325 | -321.913698506 | -2.941751181 |
| z | -17.697360547 | 20.284934506 | 2.587573959 |
| μ [Debye] | 10.210782992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1464.83505192 | Eh |
| Dispersion correction | -0.11023216 | Eh |
| Final Single Point Energy | -1464.94793907 | Eh |
| CPCM Dielectric | -0.08853691 | Eh |
| Nuclear Repulsion | 2064.36010171 | Eh |
| Zero point vibrational energy | 0.30750956 | Eh |
| Total enthalpy | -1464.61708214 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03508152 | Eh |
| Rotational entropy | 0.01730959 | Eh |
| Translational entropy | 0.02117938 | Eh |
| Final entropy | 0.0735705 | Eh |
| Final Gibbs free energy | -1464.69065263 | Eh |
Report data
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