GENERAL INFO
| Title: | CpSRhH2R_sRh9H41_2_19ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485676 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2SCAN-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.430965 |
| C1 | C2 | 1.439753 |
| C1 | C32 | 1.525966 |
| C1 | Rh10 | 2.203393 |
| C2 | C3 | 1.435727 |
| C2 | C11 | 1.406798 |
| C2 | Rh10 | 2.333723 |
| C3 | C12 | 1.390634 |
| C3 | B19 | 1.657843 |
| C4 | B19 | 1.665437 |
| C4 | C31 | 1.555044 |
| C4 | Rh10 | 2.273594 |
| C5 | C36 | 1.492078 |
| C5 | C7 | 1.464237 |
| C5 | C6 | 1.360704 |
| C6 | C37 | 1.488832 |
| C6 | C8 | 1.509230 |
| C7 | C38 | 1.483794 |
| C7 | C9 | 1.386347 |
| C8 | C40 | 1.508728 |
| C8 | C9 | 1.464031 |
| C8 | Rh10 | 2.164809 |
| C9 | C39 | 1.501021 |
| Rh10 | H58 | 1.580482 |
| Rh10 | H65 | 1.533056 |
| Rh10 | H42 | 1.585144 |
| C11 | C14 | 1.374917 |
| C11 | F15 | 1.337708 |
| C12 | C13 | 1.383835 |
| C12 | F18 | 1.339259 |
| C13 | F17 | 1.331483 |
| C13 | C14 | 1.408023 |
| C14 | F16 | 1.333002 |
| B19 | C20 | 1.642873 |
| B19 | F41 | 1.400876 |
| C20 | C22 | 1.393817 |
| C20 | C21 | 1.389712 |
| C21 | F27 | 1.352961 |
| C21 | C23 | 1.390581 |
| C22 | C24 | 1.387889 |
| C22 | F26 | 1.349057 |
| C23 | F28 | 1.338684 |
| C23 | C25 | 1.387602 |
| C24 | F30 | 1.338732 |
| C24 | C25 | 1.389242 |
| C25 | F29 | 1.335357 |
| C31 | H64 | 1.089571 |
| C31 | C33 | 1.564439 |
| C31 | C35 | 1.523053 |
| C32 | C34 | 1.525038 |
| C32 | C33 | 1.570857 |
| C32 | H59 | 1.089804 |
| C33 | H61 | 1.095561 |
| C33 | H60 | 1.093828 |
| C34 | H62 | 1.083363 |
| C34 | C35 | 1.335462 |
| C35 | H63 | 1.084203 |
| C36 | H44 | 1.092630 |
| C36 | H43 | 1.096393 |
| C36 | H45 | 1.098929 |
| C37 | H56 | 1.095972 |
| C37 | H57 | 1.092813 |
| C37 | H55 | 1.098325 |
| C38 | H47 | 1.095715 |
| C38 | H46 | 1.099152 |
| C38 | H48 | 1.090304 |
| C39 | H49 | 1.098337 |
| C39 | H50 | 1.094624 |
| C39 | H51 | 1.092887 |
| C40 | H54 | 1.093372 |
| C40 | H52 | 1.099480 |
| C40 | H53 | 1.091798 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.05695182085856 | Eh |
| Nuclear Repulsion | 5823.75271966000400 | Eh |
| Electronic Energy | -8076.80967148086256 | Eh |
| One Electron Energy | -14742.12751103419214 | Eh |
| Two Electron Energy | 6665.31783955332958 | Eh |
| Potential Energy | -4427.94137304269225 | Eh |
| Kinetic Energy | 2174.88442122183369 | Eh |
| Virial Ratio | 2.03594330339408 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.622140920 | 12.565234520 | 1.943093600 |
| y | -71.963746511 | 71.725113971 | -0.238632540 |
| z | -39.729281692 | 41.611401786 | 1.882120094 |
| μ [Debye] | 6.902717672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.05695182 | Eh |
| Dispersion correction | -0.04213689 | Eh |
| Final Single Point Energy | -2253.09661384 | Eh |
| Nuclear Repulsion | 5823.75271966 | Eh |
| Zero point vibrational energy | 0.45437753 | Eh |
| Total enthalpy | -2252.60166344 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06532605 | Eh |
| Rotational entropy | 0.01791628 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10482054 | Eh |
| Final Gibbs free energy | -2252.70648398 | Eh |
Report data
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