GENERAL INFO
| Title: | alt-constrF9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485112 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C16H20AuNP |
| Calculation type: | Geometry optimization Minimum Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | C3 | 2.067781 |
| Au1 | P11 | 2.306711 |
| C2 | C5 | 1.566046 |
| C2 | H14 | 1.085433 |
| C2 | C3 | 1.330652 |
| C3 | C7 | 1.495988 |
| C4 | C28 | 1.444851 |
| C4 | C5 | 1.456103 |
| C4 | C10 | 1.453741 |
| C5 | H6 | 1.091000 |
| C5 | H25 | 1.085638 |
| C7 | H9 | 1.093597 |
| C7 | H8 | 1.091697 |
| C7 | C10 | 1.591896 |
| C10 | H27 | 1.089386 |
| C10 | H26 | 1.085874 |
| P11 | C15 | 1.812080 |
| P11 | C12 | 1.812044 |
| P11 | C13 | 1.812235 |
| C12 | H20 | 1.092586 |
| C12 | H21 | 1.091746 |
| C12 | H19 | 1.091685 |
| C13 | H22 | 1.091731 |
| C13 | H24 | 1.091717 |
| C13 | H23 | 1.092598 |
| C15 | H18 | 1.091718 |
| C15 | H16 | 1.091716 |
| C15 | H17 | 1.092596 |
| C28 | C30 | 1.406833 |
| C28 | C29 | 1.405008 |
| C29 | C31 | 1.381823 |
| C29 | H32 | 1.081101 |
| C30 | C33 | 1.379045 |
| C30 | H34 | 1.081420 |
| C31 | H36 | 1.082638 |
| C31 | C35 | 1.393473 |
| C33 | H37 | 1.082601 |
| C33 | C35 | 1.396215 |
| C35 | C38 | 1.442566 |
| C38 | N39 | 1.148953 |
Solvation input
| CPCM Dielectric | -0.08608382572681Eh |
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 |
| N | 1.8900 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1153.99043869528145 | Eh |
| Nuclear Repulsion | 1563.10388690220316 | Eh |
| Electronic Energy | -2717.00246596727357 | Eh |
| One Electron Energy | -4710.35487759651915 | Eh |
| Two Electron Energy | 1993.35241162924558 | Eh |
| Potential Energy | -2214.04734612733591 | Eh |
| Kinetic Energy | 1060.05690743205446 | Eh |
| Virial Ratio | 2.08861178169272 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.675061003 | 3.580197949 | -0.094863054 |
| y | 255.265384701 | -255.610152623 | -0.344767922 |
| z | -17.626141998 | 19.643702528 | 2.017560530 |
| μ [Debye] | 5.208152421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1153.9904387 | Eh |
| Dispersion correction | -0.10809784 | Eh |
| Final Single Point Energy | -1154.09952167 | Eh |
| CPCM Dielectric | -0.08608383 | Eh |
| Nuclear Repulsion | 1563.1038869 | Eh |
| Zero point vibrational energy | 0.32080977 | Eh |
| Total enthalpy | -1153.75632 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0340849 | Eh |
| Rotational entropy | 0.01688441 | Eh |
| Translational entropy | 0.02101484 | Eh |
| Final entropy | 0.07198415 | Eh |
| Final Gibbs free energy | -1153.82830415 | Eh |
Report data
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