GENERAL INFO
| Title: | CpSRhH2R_sC0H64_19ts_vib_back |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485594 |
| 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 | C4 | 1.554993 |
| C1 | H65 | 1.182127 |
| C1 | C2 | 1.496911 |
| C1 | C32 | 1.575304 |
| C2 | C11 | 1.421419 |
| C2 | C3 | 1.419326 |
| C2 | Rh10 | 2.251761 |
| C3 | C12 | 1.367147 |
| C3 | B19 | 1.637321 |
| C4 | H42 | 1.096935 |
| C4 | C31 | 1.566032 |
| C4 | B19 | 1.668344 |
| C5 | C6 | 1.465335 |
| C5 | C36 | 1.487698 |
| C5 | C7 | 1.402728 |
| C5 | Rh10 | 2.328115 |
| C6 | C37 | 1.490594 |
| C6 | C8 | 1.440093 |
| C6 | Rh10 | 2.152220 |
| C7 | C38 | 1.486840 |
| C7 | C9 | 1.462521 |
| C7 | Rh10 | 2.351349 |
| C8 | C40 | 1.491981 |
| C8 | Rh10 | 2.144095 |
| C8 | C9 | 1.438216 |
| C9 | C39 | 1.487749 |
| C9 | Rh10 | 2.171088 |
| Rh10 | H58 | 1.558490 |
| Rh10 | H65 | 1.831667 |
| C11 | C14 | 1.411795 |
| C11 | F15 | 1.352406 |
| C12 | C13 | 1.408400 |
| C12 | F18 | 1.341953 |
| C13 | C14 | 1.376622 |
| C13 | F17 | 1.337648 |
| C14 | F16 | 1.338017 |
| B19 | C20 | 1.636171 |
| B19 | F41 | 1.438324 |
| C20 | C22 | 1.393875 |
| C20 | C21 | 1.389104 |
| C21 | C23 | 1.390778 |
| C21 | F27 | 1.353681 |
| C22 | C24 | 1.387989 |
| C22 | F26 | 1.348733 |
| C23 | F28 | 1.340476 |
| C23 | C25 | 1.386789 |
| C24 | F30 | 1.340464 |
| C24 | C25 | 1.388955 |
| C25 | F29 | 1.337325 |
| C31 | C35 | 1.518807 |
| C31 | H64 | 1.090665 |
| C31 | C33 | 1.544305 |
| C32 | H59 | 1.090036 |
| C32 | C34 | 1.516340 |
| C32 | C33 | 1.545202 |
| C33 | H60 | 1.093869 |
| C33 | H61 | 1.095357 |
| C34 | C35 | 1.338032 |
| C34 | H62 | 1.084585 |
| C35 | H63 | 1.085224 |
| C36 | H44 | 1.093703 |
| C36 | H43 | 1.098255 |
| C36 | H45 | 1.091949 |
| C37 | H57 | 1.092733 |
| C37 | H56 | 1.091998 |
| C37 | H55 | 1.098163 |
| C38 | H48 | 1.093452 |
| C38 | H46 | 1.098253 |
| C38 | H47 | 1.091852 |
| C39 | H51 | 1.092073 |
| C39 | H50 | 1.093364 |
| C39 | H49 | 1.098339 |
| C40 | H52 | 1.097585 |
| C40 | H54 | 1.091549 |
| C40 | H53 | 1.091797 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.18036108558681 | Eh |
| Nuclear Repulsion | 5813.51524513706863 | Eh |
| Electronic Energy | -8066.69560622265544 | Eh |
| One Electron Energy | -14722.32778390794556 | Eh |
| Two Electron Energy | 6655.63217768529012 | Eh |
| Potential Energy | -4427.87586696884864 | Eh |
| Kinetic Energy | 2174.69550588326183 | Eh |
| Virial Ratio | 2.03609004340608 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.070299271 | 61.277666006 | 4.207366735 |
| y | -61.558390557 | 63.181761741 | 1.623371185 |
| z | -48.848417560 | 51.012633455 | 2.164215895 |
| μ [Debye] | 12.714351882 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.18036109 | Eh |
| Dispersion correction | -0.04147173 | Eh |
| Final Single Point Energy | -2253.19818305 | Eh |
| Nuclear Repulsion | 5813.51524514 | Eh |
| Zero point vibrational energy | 0.46299877 | Eh |
| Total enthalpy | -2252.69511239 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06429208 | Eh |
| Rotational entropy | 0.0179305 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10380079 | Eh |
| Final Gibbs free energy | -2252.79891317 | Eh |
Report data
This HTML file
