GENERAL INFO
| Title: | CpSRhH_i1_bHTS_11ts_r_ircr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485688 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H22BF10Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.492794 |
| C1 | C2 | 1.457348 |
| C1 | C32 | 1.529715 |
| C1 | Rh10 | 2.111603 |
| C2 | C11 | 1.387821 |
| C2 | C3 | 1.408070 |
| C3 | C12 | 1.380253 |
| C3 | B19 | 1.624871 |
| C4 | B19 | 1.742908 |
| C4 | C31 | 1.547800 |
| C4 | Rh10 | 2.270675 |
| C4 | H63 | 1.155054 |
| C5 | Rh10 | 2.267869 |
| C5 | C36 | 1.492077 |
| C5 | C6 | 1.413908 |
| C5 | C7 | 1.461183 |
| C6 | Rh10 | 2.273888 |
| C6 | C37 | 1.492194 |
| C6 | C8 | 1.454527 |
| C7 | C9 | 1.430523 |
| C7 | C38 | 1.492285 |
| C7 | Rh10 | 2.201869 |
| C8 | C40 | 1.491887 |
| C8 | C9 | 1.439442 |
| C8 | Rh10 | 2.186384 |
| C9 | C39 | 1.490879 |
| C9 | Rh10 | 2.233652 |
| Rh10 | C34 | 2.187021 |
| Rh10 | C35 | 2.208243 |
| Rh10 | H63 | 1.914489 |
| C11 | C14 | 1.386738 |
| C11 | F15 | 1.350821 |
| C12 | F18 | 1.343944 |
| C12 | C13 | 1.392369 |
| C13 | C14 | 1.394890 |
| C13 | F17 | 1.337578 |
| C14 | F16 | 1.338694 |
| B19 | C20 | 1.624212 |
| B19 | F41 | 1.409887 |
| C20 | C22 | 1.394250 |
| C20 | C21 | 1.391562 |
| C21 | C23 | 1.390642 |
| C21 | F27 | 1.347374 |
| C22 | F26 | 1.348180 |
| C22 | C24 | 1.387563 |
| C23 | C25 | 1.387826 |
| C23 | F28 | 1.338882 |
| C24 | C25 | 1.389173 |
| C24 | F30 | 1.339398 |
| C25 | F29 | 1.335673 |
| C31 | H62 | 1.089929 |
| C31 | C33 | 1.542864 |
| C31 | C35 | 1.546824 |
| C32 | C34 | 1.534411 |
| C32 | H57 | 1.089258 |
| C32 | C33 | 1.545126 |
| C33 | H59 | 1.096052 |
| C33 | H58 | 1.095950 |
| C34 | H60 | 1.084038 |
| C34 | C35 | 1.404085 |
| C35 | H61 | 1.084390 |
| C36 | H42 | 1.097918 |
| C36 | H43 | 1.092490 |
| C36 | H44 | 1.093408 |
| C37 | H54 | 1.097899 |
| C37 | H56 | 1.092555 |
| C37 | H55 | 1.094037 |
| C38 | H45 | 1.097758 |
| C38 | H47 | 1.092714 |
| C38 | H46 | 1.094023 |
| C39 | H50 | 1.092437 |
| C39 | H48 | 1.098193 |
| C39 | H49 | 1.092184 |
| C40 | H51 | 1.097915 |
| C40 | H52 | 1.092641 |
| C40 | H53 | 1.093695 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2252.03097209730549 | Eh |
| Nuclear Repulsion | 5731.76686247850557 | Eh |
| Electronic Energy | -7983.79783457581107 | Eh |
| One Electron Energy | -14558.16195374913514 | Eh |
| Two Electron Energy | 6574.36411917332407 | Eh |
| Potential Energy | -4425.70502066951667 | Eh |
| Kinetic Energy | 2173.67404857221072 | Eh |
| Virial Ratio | 2.03604814787045 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.285870531 | 49.324477226 | 3.038606695 |
| y | 5.867212382 | -5.720171506 | 0.147040876 |
| z | -53.293059478 | 56.906509942 | 3.613450464 |
| μ [Debye] | 12.006269939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2252.0309721 | Eh |
| Dispersion correction | -0.04018281 | Eh |
| Final Single Point Energy | -2252.04307837 | Eh |
| Nuclear Repulsion | 5731.76686248 | Eh |
| Zero point vibrational energy | 0.44376126 | Eh |
| Total enthalpy | -2251.56000729 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06311486 | Eh |
| Rotational entropy | 0.01796013 | Eh |
| Translational entropy | 0.02157398 | Eh |
| Final entropy | 0.10264897 | Eh |
| Final Gibbs free energy | -2251.66265627 | Eh |
Report data
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