GENERAL INFO
| Title: | alt-constrF21 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485109 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H18F2AuNO2P |
| Calculation type: | Geometry optimization Minimum Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | P11 | 2.306095 |
| Au1 | C3 | 2.069253 |
| C2 | C5 | 1.571601 |
| C2 | C3 | 1.328997 |
| C2 | H14 | 1.085000 |
| C3 | C7 | 1.492315 |
| C4 | C5 | 1.449691 |
| C4 | C28 | 1.455957 |
| C4 | C10 | 1.446153 |
| C5 | H25 | 1.086142 |
| C5 | H6 | 1.090546 |
| C7 | C10 | 1.604399 |
| C7 | H9 | 1.093124 |
| C7 | H8 | 1.091453 |
| C10 | H27 | 1.088817 |
| C10 | H26 | 1.085957 |
| P11 | C12 | 1.811793 |
| P11 | C15 | 1.811735 |
| P11 | C13 | 1.811897 |
| C12 | H21 | 1.091728 |
| C12 | H19 | 1.091683 |
| C12 | H20 | 1.092580 |
| C13 | H22 | 1.091770 |
| C13 | H23 | 1.092608 |
| C13 | H24 | 1.091706 |
| C15 | H17 | 1.092590 |
| C15 | H16 | 1.091679 |
| C15 | H18 | 1.091682 |
| C28 | C30 | 1.401738 |
| C28 | C29 | 1.399630 |
| C29 | H32 | 1.081039 |
| C29 | C31 | 1.377951 |
| C30 | H34 | 1.081381 |
| C30 | C33 | 1.374532 |
| C31 | F36 | 1.333670 |
| C31 | C35 | 1.385404 |
| C33 | F37 | 1.333788 |
| C33 | C35 | 1.388549 |
| C35 | N38 | 1.468617 |
| N38 | O39 | 1.211607 |
| N38 | O40 | 1.211576 |
Solvation input
| CPCM Dielectric | -0.08843542384050Eh |
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 | -1464.83602312464336 | Eh |
| Nuclear Repulsion | 2051.43660580912410 | Eh |
| Electronic Energy | -3516.17932893350599 | Eh |
| One Electron Energy | -6114.50971204750658 | Eh |
| Two Electron Energy | 2598.33038311400060 | Eh |
| Potential Energy | -2834.88170691248433 | Eh |
| Kinetic Energy | 1370.04568378784120 | Eh |
| Virial Ratio | 2.06918772159095 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.535037748 | -6.616122681 | -0.081084933 |
| y | 325.400308019 | -327.940176239 | -2.539868219 |
| z | -17.220113419 | 19.866152369 | 2.646038950 |
| μ [Debye] | 9.324979233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1464.83602312 | Eh |
| Dispersion correction | -0.11029162 | Eh |
| Final Single Point Energy | -1464.94736896 | Eh |
| CPCM Dielectric | -0.08843542 | Eh |
| Nuclear Repulsion | 2051.43660581 | Eh |
| Zero point vibrational energy | 0.30769742 | Eh |
| Total enthalpy | -1464.61465075 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03906775 | Eh |
| Rotational entropy | 0.01731275 | Eh |
| Translational entropy | 0.02117938 | Eh |
| Final entropy | 0.07755989 | Eh |
| Final Gibbs free energy | -1464.69221064 | Eh |
Report data
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