GENERAL INFO
| Title: | CpS_RhIII_RAr_sC0C1_20ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485606 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H23BF9Rh |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H57 | 1.104402 |
| C1 | Rh10 | 2.268834 |
| C1 | C32 | 1.568851 |
| C1 | C4 | 1.552240 |
| C2 | C3 | 1.435076 |
| C2 | C11 | 1.405270 |
| C2 | Rh10 | 1.998023 |
| C3 | C12 | 1.403016 |
| C3 | B19 | 1.526017 |
| C4 | C31 | 1.606232 |
| C4 | B19 | 1.582871 |
| C4 | H41 | 1.097754 |
| C5 | C7 | 1.413796 |
| C5 | C36 | 1.490417 |
| C5 | Rh10 | 2.198531 |
| C5 | C6 | 1.454343 |
| C6 | C37 | 1.487216 |
| C6 | Rh10 | 2.100024 |
| C6 | C8 | 1.476628 |
| C7 | C9 | 1.478878 |
| C7 | Rh10 | 2.217491 |
| C7 | C38 | 1.490687 |
| C8 | C9 | 1.388479 |
| C8 | Rh10 | 2.323674 |
| C8 | C40 | 1.489702 |
| C9 | C39 | 1.491178 |
| C9 | Rh10 | 2.345249 |
| C11 | F15 | 1.371981 |
| C11 | C14 | 1.369682 |
| C12 | C13 | 1.379107 |
| C12 | F18 | 1.348442 |
| C13 | C14 | 1.408055 |
| C13 | F17 | 1.342638 |
| C14 | F16 | 1.338844 |
| B19 | C20 | 1.566759 |
| C20 | C21 | 1.400692 |
| C20 | C22 | 1.403362 |
| C21 | F27 | 1.343327 |
| C21 | C23 | 1.387125 |
| C22 | C24 | 1.386660 |
| C22 | F26 | 1.341700 |
| C23 | C25 | 1.388975 |
| C23 | F28 | 1.336813 |
| C24 | F30 | 1.336550 |
| C24 | C25 | 1.389490 |
| C25 | F29 | 1.331634 |
| C31 | C35 | 1.514814 |
| C31 | H63 | 1.089527 |
| C31 | C33 | 1.539937 |
| C32 | H58 | 1.091641 |
| C32 | C34 | 1.519614 |
| C32 | C33 | 1.538830 |
| C33 | H60 | 1.091346 |
| C33 | H59 | 1.093738 |
| C34 | H61 | 1.085123 |
| C34 | C35 | 1.340393 |
| C35 | H62 | 1.084942 |
| C36 | H44 | 1.092707 |
| C36 | H42 | 1.097893 |
| C36 | H43 | 1.095382 |
| C37 | H56 | 1.092550 |
| C37 | H54 | 1.099351 |
| C37 | H55 | 1.093496 |
| C38 | H45 | 1.098628 |
| C38 | H47 | 1.094497 |
| C38 | H46 | 1.092361 |
| C39 | H48 | 1.097878 |
| C39 | H50 | 1.092113 |
| C39 | H49 | 1.095315 |
| C40 | H53 | 1.096699 |
| C40 | H52 | 1.092354 |
| C40 | H51 | 1.097823 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.63990181279860 | Eh |
| Nuclear Repulsion | 5400.82641259026241 | Eh |
| Electronic Energy | -7553.46631440306101 | Eh |
| One Electron Energy | -13758.04592112723003 | Eh |
| Two Electron Energy | 6204.57960672416903 | Eh |
| Potential Energy | -4227.38027159837475 | Eh |
| Kinetic Energy | 2074.74036978557660 | Eh |
| Virial Ratio | 2.03754664109383 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.999659679 | 43.747333304 | 2.747673625 |
| y | -80.657020037 | 81.465310296 | 0.808290259 |
| z | -6.943149259 | 8.113632010 | 1.170482751 |
| μ [Debye] | 7.864420510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.63990181 | Eh |
| Dispersion correction | -0.03894159 | Eh |
| Final Single Point Energy | -2152.64968708 | Eh |
| Nuclear Repulsion | 5400.82641259 | Eh |
| Zero point vibrational energy | 0.45001958 | Eh |
| Total enthalpy | -2152.16078323 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0625012 | Eh |
| Rotational entropy | 0.0179242 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10196108 | Eh |
| Final Gibbs free energy | -2152.26274431 | Eh |
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