GENERAL INFO
| Title: | CpSRhR_i1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485686 |
| 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 | 1.454416 |
| C1 | C32 | 1.546477 |
| C1 | C4 | 1.525683 |
| C1 | Rh10 | 2.104582 |
| C2 | C11 | 1.422832 |
| C2 | C3 | 1.426409 |
| C2 | Rh10 | 2.206331 |
| C3 | B19 | 1.644911 |
| C3 | C12 | 1.363558 |
| C4 | B19 | 1.673669 |
| C4 | C31 | 1.568143 |
| C4 | H42 | 1.095463 |
| C5 | C6 | 1.413628 |
| C5 | C36 | 1.485235 |
| C5 | Rh10 | 2.189976 |
| C5 | C7 | 1.465900 |
| C6 | C8 | 1.476912 |
| C6 | Rh10 | 2.191935 |
| C6 | C37 | 1.490161 |
| C7 | C9 | 1.455668 |
| C7 | C38 | 1.483913 |
| C7 | Rh10 | 2.121104 |
| C8 | C9 | 1.406629 |
| C8 | C40 | 1.488894 |
| C8 | Rh10 | 2.232935 |
| C9 | Rh10 | 2.272119 |
| C9 | C39 | 1.490320 |
| Rh10 | C11 | 2.278389 |
| C11 | F15 | 1.373878 |
| C11 | C14 | 1.409796 |
| C12 | F18 | 1.342151 |
| C12 | C13 | 1.415548 |
| C13 | F17 | 1.336717 |
| C13 | C14 | 1.376692 |
| C14 | F16 | 1.338559 |
| B19 | C20 | 1.632196 |
| B19 | F41 | 1.435072 |
| C20 | C21 | 1.389092 |
| C20 | C22 | 1.393570 |
| C21 | C23 | 1.390817 |
| C21 | F27 | 1.353133 |
| C22 | F26 | 1.348451 |
| C22 | C24 | 1.387887 |
| C23 | C25 | 1.386989 |
| C23 | F28 | 1.340821 |
| C24 | C25 | 1.389038 |
| C24 | F30 | 1.340703 |
| C25 | F29 | 1.337640 |
| C31 | C35 | 1.522228 |
| C31 | C33 | 1.543628 |
| C31 | H63 | 1.091204 |
| C32 | H58 | 1.091142 |
| C32 | C33 | 1.560158 |
| C32 | C34 | 1.520053 |
| C33 | H59 | 1.094678 |
| C33 | H60 | 1.095805 |
| C34 | C35 | 1.337639 |
| C34 | H61 | 1.084724 |
| C35 | H62 | 1.085425 |
| C36 | H44 | 1.093300 |
| C36 | H45 | 1.093399 |
| C36 | H43 | 1.098399 |
| C37 | H57 | 1.092464 |
| C37 | H56 | 1.093673 |
| C37 | H55 | 1.098430 |
| C38 | H48 | 1.093030 |
| C38 | H46 | 1.099415 |
| C38 | H47 | 1.093929 |
| C39 | H49 | 1.097189 |
| C39 | H50 | 1.095503 |
| C39 | H51 | 1.092040 |
| C40 | H53 | 1.091478 |
| C40 | H52 | 1.097810 |
| C40 | H54 | 1.094885 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2251.97704120076378 | Eh |
| Nuclear Repulsion | 5737.28506597543128 | Eh |
| Electronic Energy | -7989.26210717619506 | Eh |
| One Electron Energy | -14569.87973716576380 | Eh |
| Two Electron Energy | 6580.61762998956874 | Eh |
| Potential Energy | -4425.71273311625555 | Eh |
| Kinetic Energy | 2173.73569191549223 | Eh |
| Virial Ratio | 2.03599395712012 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.583126521 | 53.071307324 | 4.488180803 |
| y | -60.952623580 | 62.833065668 | 1.880442088 |
| z | -41.458325319 | 44.116826237 | 2.658500918 |
| μ [Debye] | 14.094368809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2251.9770412 | Eh |
| Dispersion correction | -0.04016404 | Eh |
| Final Single Point Energy | -2251.99965009 | Eh |
| Nuclear Repulsion | 5737.28506598 | Eh |
| Zero point vibrational energy | 0.44382277 | Eh |
| Total enthalpy | -2251.51601894 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06430177 | Eh |
| Rotational entropy | 0.01791582 | Eh |
| Translational entropy | 0.02157398 | Eh |
| Final entropy | 0.10379157 | Eh |
| Final Gibbs free energy | -2251.61981051 | Eh |
Report data
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