GENERAL INFO
| Title: | constrF20 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485116 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C17H18F6AuNO2P |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | C3 | 2.067557 |
| Au1 | P11 | 2.307106 |
| C2 | C5 | 1.574560 |
| C2 | C3 | 1.334161 |
| C2 | H14 | 1.084673 |
| C3 | C7 | 1.491549 |
| C4 | C5 | 1.441993 |
| C4 | C28 | 1.460419 |
| C4 | C10 | 1.462207 |
| C5 | H25 | 1.084473 |
| C5 | H6 | 1.087391 |
| C7 | H9 | 1.093843 |
| C7 | H8 | 1.091773 |
| C7 | C10 | 1.586533 |
| C10 | H26 | 1.085161 |
| C10 | H27 | 1.090056 |
| P11 | C13 | 1.811683 |
| P11 | C15 | 1.811464 |
| P11 | C12 | 1.811486 |
| C12 | H19 | 1.091686 |
| C12 | H20 | 1.092550 |
| C12 | H21 | 1.091725 |
| C13 | H23 | 1.092586 |
| C13 | H22 | 1.091663 |
| C13 | H24 | 1.091710 |
| C15 | H16 | 1.091725 |
| C15 | H17 | 1.092545 |
| C15 | H18 | 1.091673 |
| C28 | C29 | 1.399326 |
| C28 | C30 | 1.396358 |
| C29 | H32 | 1.080086 |
| C29 | C31 | 1.381753 |
| C30 | C33 | 1.385381 |
| C30 | H34 | 1.079553 |
| C31 | C36 | 1.518214 |
| C31 | C35 | 1.391355 |
| C33 | C37 | 1.518558 |
| C33 | C35 | 1.387232 |
| C35 | N38 | 1.482175 |
| C36 | F39 | 1.340786 |
| C36 | F41 | 1.344809 |
| C36 | F40 | 1.342995 |
| C37 | F44 | 1.344480 |
| C37 | F43 | 1.343178 |
| C37 | F42 | 1.340903 |
| N38 | O45 | 1.209891 |
| N38 | O46 | 1.210060 |
Solvation input
| CPCM Dielectric | -0.09341681844631Eh |
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 | -1940.69477592880867 | Eh |
| Nuclear Repulsion | 3146.55095121640625 | Eh |
| Electronic Energy | -5087.14834860606516 | Eh |
| One Electron Energy | -8955.60615203959969 | Eh |
| Two Electron Energy | 3868.45780343353454 | Eh |
| Potential Energy | -3784.82301029348764 | Eh |
| Kinetic Energy | 1844.12823436467920 | Eh |
| Virial Ratio | 2.05236433115911 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.719722637 | -20.710446098 | -2.990723461 |
| y | 420.844201643 | -425.804073330 | -4.959871687 |
| z | -2.065597937 | 1.821291784 | -0.244306153 |
| μ [Debye] | 14.734634298 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1940.69477593 | Eh |
| Dispersion correction | -0.12563988 | Eh |
| Final Single Point Energy | -1940.82321877 | Eh |
| CPCM Dielectric | -0.09341682 | Eh |
| Nuclear Repulsion | 3146.55095122 | Eh |
| Zero point vibrational energy | 0.33310523 | Eh |
| Total enthalpy | -1940.46042724 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04769198 | Eh |
| Rotational entropy | 0.01792162 | Eh |
| Translational entropy | 0.02143288 | Eh |
| Final entropy | 0.08704649 | Eh |
| Final Gibbs free energy | -1940.54747372 | Eh |
Report data
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