GENERAL INFO
| Title: | CpSRhH_BF_HFelim_sH62F40_41ts_ircr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485694 |
| 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 | C2 | 1.465588 |
| C1 | C32 | 1.532618 |
| C1 | C4 | 1.456607 |
| C1 | Rh10 | 2.112325 |
| C2 | C11 | 1.378494 |
| C2 | C3 | 1.425873 |
| C3 | C12 | 1.382085 |
| C3 | B19 | 1.574649 |
| C4 | C31 | 1.534929 |
| C4 | B19 | 1.542124 |
| C4 | Rh10 | 2.219457 |
| C5 | Rh10 | 2.302457 |
| C5 | C36 | 1.496153 |
| C5 | C6 | 1.424688 |
| C5 | C7 | 1.449483 |
| C6 | Rh10 | 2.238064 |
| C6 | C37 | 1.493300 |
| C6 | C8 | 1.448340 |
| C7 | C38 | 1.494313 |
| C7 | C9 | 1.436539 |
| C7 | Rh10 | 2.269531 |
| C8 | C40 | 1.492696 |
| C8 | C9 | 1.425575 |
| C8 | Rh10 | 2.233754 |
| C9 | C39 | 1.490147 |
| C9 | Rh10 | 2.279633 |
| Rh10 | C34 | 2.142576 |
| Rh10 | C35 | 2.166056 |
| C11 | C14 | 1.395035 |
| C11 | F15 | 1.347642 |
| C12 | C13 | 1.396139 |
| C12 | F18 | 1.340428 |
| C13 | C14 | 1.390408 |
| C13 | F17 | 1.337977 |
| C14 | F16 | 1.335683 |
| B19 | C20 | 1.560548 |
| C20 | C22 | 1.400625 |
| C20 | C21 | 1.399442 |
| C21 | C23 | 1.387894 |
| C21 | F27 | 1.339633 |
| C22 | F26 | 1.340692 |
| C22 | C24 | 1.386155 |
| C23 | C25 | 1.388749 |
| C23 | F28 | 1.336084 |
| C24 | C25 | 1.389946 |
| C24 | F30 | 1.336789 |
| C25 | F29 | 1.331700 |
| C31 | H62 | 1.088801 |
| C31 | C33 | 1.550887 |
| C31 | C35 | 1.537740 |
| C32 | C34 | 1.538049 |
| C32 | H57 | 1.089791 |
| C32 | C33 | 1.548412 |
| C33 | H59 | 1.096983 |
| C33 | H58 | 1.097434 |
| C34 | H60 | 1.084280 |
| C34 | C35 | 1.412854 |
| C35 | H61 | 1.084206 |
| C36 | H43 | 1.093894 |
| C36 | H44 | 1.090031 |
| C36 | H42 | 1.098203 |
| C37 | H55 | 1.094447 |
| C37 | H54 | 1.098140 |
| C37 | H56 | 1.092967 |
| C38 | H45 | 1.097960 |
| C38 | H47 | 1.095137 |
| C38 | H46 | 1.089630 |
| C39 | H50 | 1.092380 |
| C39 | H49 | 1.093490 |
| C39 | H48 | 1.098365 |
| C40 | H53 | 1.093579 |
| C40 | H51 | 1.098011 |
| C40 | H52 | 1.093515 |
| F41 | H63 | 0.948031 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2251.99089804083997 | Eh |
| Nuclear Repulsion | 5730.10329682920110 | Eh |
| Electronic Energy | -7982.09419487004106 | Eh |
| One Electron Energy | -14554.55524906861319 | Eh |
| Two Electron Energy | 6572.46105419857213 | Eh |
| Potential Energy | -4425.59544951167209 | Eh |
| Kinetic Energy | 2173.60455147083212 | Eh |
| Virial Ratio | 2.03606283696681 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.989020581 | 36.793870978 | 1.804850398 |
| y | 7.731735127 | -7.912005838 | -0.180270712 |
| z | -53.112144755 | 55.517857420 | 2.405712666 |
| μ [Debye] | 7.658128150 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2251.99089804 | Eh |
| Dispersion correction | -0.03960424 | Eh |
| Final Single Point Energy | -2252.00431678 | Eh |
| Nuclear Repulsion | 5730.10329683 | Eh |
| Zero point vibrational energy | 0.44282114 | Eh |
| Total enthalpy | -2251.52118977 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06516558 | Eh |
| Rotational entropy | 0.01796278 | Eh |
| Translational entropy | 0.02157398 | Eh |
| Final entropy | 0.10470234 | Eh |
| Final Gibbs free energy | -2251.62589211 | Eh |
Report data
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