GENERAL INFO
| Title: | alt-constrF20 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485108 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C17H18F6AuNO2P |
| Calculation type: | Geometry optimization Minimum Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | P11 | 2.306192 |
| Au1 | C3 | 2.069085 |
| C2 | C3 | 1.329715 |
| C2 | C5 | 1.569793 |
| C2 | H14 | 1.084801 |
| C3 | C7 | 1.492947 |
| C4 | C28 | 1.454505 |
| C4 | C10 | 1.449755 |
| C4 | C5 | 1.450101 |
| C5 | H25 | 1.085568 |
| C5 | H6 | 1.090202 |
| C7 | C10 | 1.601546 |
| C7 | H8 | 1.091519 |
| C7 | H9 | 1.093472 |
| C10 | H27 | 1.088765 |
| C10 | H26 | 1.085585 |
| P11 | C12 | 1.811896 |
| P11 | C15 | 1.811797 |
| P11 | C13 | 1.811703 |
| C12 | H19 | 1.091707 |
| C12 | H20 | 1.092612 |
| C12 | H21 | 1.091684 |
| C13 | H23 | 1.092624 |
| C13 | H22 | 1.091700 |
| C13 | H24 | 1.091683 |
| C15 | H16 | 1.091700 |
| C15 | H17 | 1.092566 |
| C15 | H18 | 1.091714 |
| C28 | C30 | 1.398668 |
| C28 | C29 | 1.399853 |
| C29 | H32 | 1.080015 |
| C29 | C31 | 1.381802 |
| C30 | C33 | 1.384013 |
| C30 | H34 | 1.079877 |
| C31 | C36 | 1.518749 |
| C31 | C35 | 1.390712 |
| C33 | C35 | 1.388705 |
| C33 | C37 | 1.518551 |
| C35 | N38 | 1.482686 |
| C36 | F41 | 1.344745 |
| C36 | F40 | 1.342681 |
| C36 | F39 | 1.340196 |
| C37 | F44 | 1.344484 |
| C37 | F43 | 1.342834 |
| C37 | F42 | 1.340299 |
| N38 | O46 | 1.209697 |
| N38 | O45 | 1.209572 |
Solvation input
| CPCM Dielectric | -0.09418100028140Eh |
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 |
| F | 1.7300 |
| O | 2.1140 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1940.69589179821060 | Eh |
| Nuclear Repulsion | 3127.53569762629741 | Eh |
| Electronic Energy | -5068.13340457948834 | Eh |
| One Electron Energy | -8917.32879040758235 | Eh |
| Two Electron Energy | 3849.19538582809355 | Eh |
| Potential Energy | -3785.05321502544666 | Eh |
| Kinetic Energy | 1844.35732322723629 | Eh |
| Virial Ratio | 2.05223422129634 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.050882914 | -6.001475773 | -1.950592859 |
| y | 425.516228096 | -429.979873296 | -4.463645200 |
| z | 28.122877280 | -30.473450718 | -2.350573438 |
| μ [Debye] | 13.747846521 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1940.6958918 | Eh |
| Dispersion correction | -0.12569718 | Eh |
| Final Single Point Energy | -1940.82245313 | Eh |
| CPCM Dielectric | -0.094181 | Eh |
| Nuclear Repulsion | 3127.53569763 | Eh |
| Zero point vibrational energy | 0.33331151 | Eh |
| Total enthalpy | -1940.45869234 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04944358 | Eh |
| Rotational entropy | 0.01793175 | Eh |
| Translational entropy | 0.02143288 | Eh |
| Final entropy | 0.08880821 | Eh |
| Final Gibbs free energy | -1940.54750055 | Eh |
Report data
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