GENERAL INFO
| Title: | CpSRhH2R_sC0H64_19ts_vib_fwd_r |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485674 |
| 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 | 1.524569 |
| C1 | C2 | 1.456406 |
| C1 | C32 | 1.537839 |
| C1 | Rh10 | 2.186979 |
| C2 | C11 | 1.419540 |
| C2 | C3 | 1.432034 |
| C2 | Rh10 | 2.244943 |
| C3 | C12 | 1.364320 |
| C3 | B19 | 1.639738 |
| C4 | H42 | 1.096139 |
| C4 | C31 | 1.564934 |
| C4 | B19 | 1.676021 |
| C5 | C6 | 1.448438 |
| C5 | C36 | 1.489302 |
| C5 | C7 | 1.409253 |
| C5 | Rh10 | 2.357017 |
| C6 | C37 | 1.492010 |
| C6 | C8 | 1.457595 |
| C6 | Rh10 | 2.175446 |
| C7 | C38 | 1.488359 |
| C7 | C9 | 1.460867 |
| C8 | C40 | 1.493230 |
| C8 | Rh10 | 2.219454 |
| C8 | C9 | 1.415397 |
| C9 | C39 | 1.490078 |
| C9 | Rh10 | 2.306084 |
| Rh10 | H58 | 1.546635 |
| Rh10 | H65 | 1.549693 |
| C11 | C14 | 1.400933 |
| C11 | F15 | 1.344491 |
| C12 | C13 | 1.406728 |
| C12 | F18 | 1.343160 |
| C13 | C14 | 1.383059 |
| C13 | F17 | 1.333543 |
| C14 | F16 | 1.337423 |
| B19 | C20 | 1.638890 |
| B19 | F41 | 1.427526 |
| C20 | C22 | 1.394186 |
| C20 | C21 | 1.389559 |
| C21 | C23 | 1.390163 |
| C21 | F27 | 1.355044 |
| C22 | C24 | 1.388546 |
| C22 | F26 | 1.347326 |
| C23 | C25 | 1.386980 |
| C23 | F28 | 1.340235 |
| C24 | C25 | 1.388636 |
| C24 | F30 | 1.339939 |
| C25 | F29 | 1.336869 |
| C31 | C35 | 1.522291 |
| C31 | H64 | 1.090918 |
| C31 | C33 | 1.545414 |
| C32 | H59 | 1.090174 |
| C32 | C33 | 1.555420 |
| C32 | C34 | 1.521448 |
| C33 | H61 | 1.095129 |
| C33 | H60 | 1.093727 |
| C34 | C35 | 1.337619 |
| C34 | H62 | 1.084747 |
| C35 | H63 | 1.085149 |
| C36 | H44 | 1.093944 |
| C36 | H43 | 1.098159 |
| C36 | H45 | 1.093151 |
| C37 | H57 | 1.092336 |
| C37 | H56 | 1.092021 |
| C37 | H55 | 1.097901 |
| C38 | H48 | 1.092698 |
| C38 | H46 | 1.098824 |
| C38 | H47 | 1.092149 |
| C39 | H51 | 1.092034 |
| C39 | H50 | 1.095367 |
| C39 | H49 | 1.097842 |
| C40 | H52 | 1.097557 |
| C40 | H54 | 1.091921 |
| C40 | H53 | 1.092069 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.17705908352582 | Eh |
| Nuclear Repulsion | 5816.63161280730401 | Eh |
| Electronic Energy | -8069.80867189082983 | Eh |
| One Electron Energy | -14728.60374146737558 | Eh |
| Two Electron Energy | 6658.79506957654576 | Eh |
| Potential Energy | -4427.84822640795574 | Eh |
| Kinetic Energy | 2174.67116732443037 | Eh |
| Virial Ratio | 2.03610012076248 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.702491071 | 50.513700180 | 3.811209110 |
| y | -54.969696760 | 56.552781289 | 1.583084530 |
| z | -52.266550151 | 54.466998008 | 2.200447857 |
| μ [Debye] | 11.887748291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.17705908 | Eh |
| Dispersion correction | -0.04207434 | Eh |
| Final Single Point Energy | -2253.18415452 | Eh |
| Nuclear Repulsion | 5816.63161281 | Eh |
| Zero point vibrational energy | 0.45996869 | Eh |
| Total enthalpy | -2252.68363058 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06560753 | Eh |
| Rotational entropy | 0.01791086 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.1050966 | Eh |
| Final Gibbs free energy | -2252.78872718 | Eh |
Report data
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