GENERAL INFO
| Title: | CpSRhArF_BF_exo-rot_optbeta |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485584 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H58 | 1.094110 |
| C1 | H59 | 1.132654 |
| C1 | C32 | 1.563602 |
| C1 | C4 | 1.546384 |
| C2 | C3 | 1.415328 |
| C2 | C11 | 1.387283 |
| C2 | Rh10 | 2.019551 |
| C3 | C12 | 1.385419 |
| C3 | B19 | 1.610451 |
| C4 | C31 | 1.576008 |
| C4 | B19 | 1.634660 |
| C4 | H42 | 1.097012 |
| C5 | C7 | 1.450324 |
| C5 | Rh10 | 2.112843 |
| C5 | C6 | 1.454334 |
| C5 | C36 | 1.486575 |
| C6 | Rh10 | 2.248452 |
| C6 | C37 | 1.491138 |
| C6 | C8 | 1.409268 |
| C7 | C38 | 1.490542 |
| C7 | C9 | 1.435128 |
| C7 | Rh10 | 2.143883 |
| C8 | C40 | 1.488517 |
| C8 | C9 | 1.469516 |
| C8 | Rh10 | 2.227645 |
| C9 | C39 | 1.489800 |
| C9 | Rh10 | 2.140708 |
| Rh10 | F41 | 2.124047 |
| C11 | C14 | 1.386467 |
| C11 | F15 | 1.356922 |
| C12 | C13 | 1.389137 |
| C12 | F18 | 1.352269 |
| C13 | F17 | 1.336987 |
| C13 | C14 | 1.390295 |
| C14 | F16 | 1.340983 |
| B19 | C20 | 1.623678 |
| B19 | F41 | 1.539323 |
| C20 | C22 | 1.394933 |
| C20 | C21 | 1.390620 |
| C21 | F27 | 1.349021 |
| C21 | C23 | 1.390795 |
| C22 | F26 | 1.350596 |
| C22 | C24 | 1.387385 |
| C23 | F28 | 1.339715 |
| C23 | C25 | 1.386906 |
| C24 | C25 | 1.388454 |
| C24 | F30 | 1.340608 |
| C25 | F29 | 1.336622 |
| C31 | C33 | 1.543695 |
| C31 | H65 | 1.090006 |
| C31 | C35 | 1.520164 |
| C32 | C34 | 1.518555 |
| C32 | C33 | 1.540600 |
| C32 | H60 | 1.093590 |
| C33 | H62 | 1.094585 |
| C33 | H61 | 1.094197 |
| C34 | H63 | 1.084678 |
| C34 | C35 | 1.338205 |
| C35 | H64 | 1.085017 |
| C36 | H45 | 1.091931 |
| C36 | H44 | 1.093066 |
| C36 | H43 | 1.098727 |
| C37 | H56 | 1.091699 |
| C37 | H55 | 1.096753 |
| C37 | H57 | 1.094768 |
| C38 | H46 | 1.097482 |
| C38 | H48 | 1.089021 |
| C38 | H47 | 1.093102 |
| C39 | H49 | 1.098380 |
| C39 | H51 | 1.093450 |
| C39 | H50 | 1.089704 |
| C40 | H52 | 1.097686 |
| C40 | H53 | 1.094146 |
| C40 | H54 | 1.091516 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.14396686787222 | Eh |
| Nuclear Repulsion | 5742.93555448748702 | Eh |
| Electronic Energy | -7996.07952135535925 | Eh |
| One Electron Energy | -14582.72513448606333 | Eh |
| Two Electron Energy | 6586.64561313070408 | Eh |
| Potential Energy | -4428.92015248980442 | Eh |
| Kinetic Energy | 2175.77618562193220 | Eh |
| Virial Ratio | 2.03555870394998 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.903173463 | 54.447571797 | 4.544398333 |
| y | -42.203588834 | 44.522076582 | 2.318487748 |
| z | 23.945209426 | -23.255473524 | 0.689735902 |
| μ [Debye] | 13.085367000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.14396687 | Eh |
| Dispersion correction | -0.03953049 | Eh |
| Final Single Point Energy | -2253.20398207 | Eh |
| Nuclear Repulsion | 5742.93555449 | Eh |
| Zero point vibrational energy | 0.46568189 | Eh |
| Total enthalpy | -2252.69768615 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06580115 | Eh |
| Rotational entropy | 0.01796748 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10534684 | Eh |
| Final Gibbs free energy | -2252.80303299 | Eh |
Report data
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