GENERAL INFO
| Title: | CpSRhR_i1_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485687 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H22BF10Rh |
| Calculation type: | Single point |
| Method: | DFT ( r2scan0 ) |
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 |
Solvation input
| CPCM Dielectric | -0.02136209314948Eh |
Parameters: |
|
| Epsilon | 2.3741 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| Rh | 1.9500 |
| F | 1.7300 |
| B | 1.9200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2251.84122857583407 | Eh |
| Nuclear Repulsion | 5731.36662042368062 | Eh |
| Electronic Energy | -7983.17945549965134 | Eh |
| One Electron Energy | -14557.55764887816258 | Eh |
| Two Electron Energy | 6574.37819337851124 | Eh |
| Potential Energy | -4424.43565774032140 | Eh |
| Kinetic Energy | 2172.59442916448734 | Eh |
| Virial Ratio | 2.03647565249526 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.583126521 | 53.938187008 | 5.355060487 |
| y | -60.952623580 | 63.217754738 | 2.265131158 |
| z | -41.458325319 | 44.789898311 | 3.331572992 |
| μ [Debye] | 17.033246420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2251.84122858 | Eh |
| Dispersion correction | -0.04331372 | Eh |
| Final Single Point Energy | -2251.88454229 | Eh |
| CPCM Dielectric | -0.02136209 | Eh |
| Nuclear Repulsion | 5731.36662042 | Eh |
Report data
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