GENERAL INFO
| Title: | CpS_RhIII_RAr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485604 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H23BF9Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H57 | 1.097372 |
| C1 | Rh10 | 2.060136 |
| C1 | C32 | 1.582413 |
| C1 | C4 | 1.549517 |
| C2 | C3 | 1.421120 |
| C2 | C11 | 1.386676 |
| C2 | Rh10 | 2.027371 |
| C3 | C12 | 1.395239 |
| C3 | B19 | 1.554104 |
| C4 | H41 | 1.096519 |
| C4 | C31 | 1.607619 |
| C4 | B19 | 1.570602 |
| C5 | C7 | 1.395243 |
| C5 | C36 | 1.490846 |
| C5 | Rh10 | 2.278838 |
| C5 | C6 | 1.469624 |
| C6 | C37 | 1.488758 |
| C6 | C8 | 1.463300 |
| C6 | Rh10 | 2.082364 |
| C7 | C9 | 1.474060 |
| C7 | Rh10 | 2.333932 |
| C7 | C38 | 1.489862 |
| C8 | C40 | 1.489304 |
| C8 | C9 | 1.402655 |
| C8 | Rh10 | 2.228882 |
| C9 | C39 | 1.491109 |
| C9 | Rh10 | 2.282689 |
| C11 | C14 | 1.389387 |
| C11 | F15 | 1.361090 |
| C12 | C13 | 1.386597 |
| C12 | F18 | 1.351250 |
| C13 | F17 | 1.338694 |
| C13 | C14 | 1.389143 |
| C14 | F16 | 1.338008 |
| B19 | C20 | 1.579833 |
| C20 | C22 | 1.399332 |
| C20 | C21 | 1.398418 |
| C21 | F27 | 1.343409 |
| C21 | C23 | 1.387803 |
| C22 | C24 | 1.386641 |
| C22 | F26 | 1.344208 |
| C23 | C25 | 1.388730 |
| C23 | F28 | 1.336299 |
| C24 | C25 | 1.389424 |
| C24 | F30 | 1.336498 |
| C25 | F29 | 1.331596 |
| C31 | C33 | 1.538524 |
| C31 | H63 | 1.091884 |
| C31 | C35 | 1.513666 |
| C32 | C34 | 1.518680 |
| C32 | H58 | 1.094734 |
| C32 | C33 | 1.536245 |
| C33 | H60 | 1.090819 |
| C33 | H59 | 1.094595 |
| C34 | H61 | 1.085120 |
| C34 | C35 | 1.341003 |
| C35 | H62 | 1.084767 |
| C36 | H42 | 1.097596 |
| C36 | H44 | 1.091668 |
| C36 | H43 | 1.094230 |
| C37 | H55 | 1.093926 |
| C37 | H56 | 1.091670 |
| C37 | H54 | 1.099467 |
| C38 | H46 | 1.090963 |
| C38 | H45 | 1.097841 |
| C38 | H47 | 1.095384 |
| C39 | H48 | 1.098152 |
| C39 | H50 | 1.092339 |
| C39 | H49 | 1.094723 |
| C40 | H52 | 1.093052 |
| C40 | H51 | 1.097481 |
| C40 | H53 | 1.094217 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.68137945964827 | Eh |
| Nuclear Repulsion | 5317.05247721028536 | Eh |
| Electronic Energy | -7469.73385666993363 | Eh |
| One Electron Energy | -13591.14901132898740 | Eh |
| Two Electron Energy | 6121.41515465905377 | Eh |
| Potential Energy | -4227.23928866824645 | Eh |
| Kinetic Energy | 2074.55790920859863 | Eh |
| Virial Ratio | 2.03765788841289 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.145258482 | 33.887570755 | 2.742312273 |
| y | -65.643879468 | 66.576896173 | 0.933016705 |
| z | -8.437504486 | 9.461064028 | 1.023559542 |
| μ [Debye] | 7.808935839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.68137946 | Eh |
| Dispersion correction | -0.03892348 | Eh |
| Final Single Point Energy | -2152.69833703 | Eh |
| Nuclear Repulsion | 5317.05247721 | Eh |
| Zero point vibrational energy | 0.45203699 | Eh |
| Total enthalpy | -2152.20717886 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06301117 | Eh |
| Rotational entropy | 0.01792448 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10247133 | Eh |
| Final Gibbs free energy | -2152.30965019 | Eh |
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