GENERAL INFO
| Title: | CpS_RhIII_RAr_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485605 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H23BF9Rh |
| Calculation type: | Single point |
| Method: | DFT ( r2scan0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H57 | 1.097372 |
| C1 | Rh10 | 2.060136 |
| C1 | C32 | 1.582413 |
| C1 | C4 | 1.549517 |
| C2 | C3 | 1.421120 |
| C2 | C11 | 1.386676 |
| C2 | Rh10 | 2.027371 |
| C3 | C12 | 1.395239 |
| C3 | B19 | 1.554104 |
| C4 | H41 | 1.096519 |
| C4 | C31 | 1.607619 |
| C4 | B19 | 1.570602 |
| C5 | C7 | 1.395243 |
| C5 | C36 | 1.490846 |
| C5 | Rh10 | 2.278838 |
| C5 | C6 | 1.469624 |
| C6 | C37 | 1.488758 |
| C6 | C8 | 1.463300 |
| C6 | Rh10 | 2.082364 |
| C7 | C9 | 1.474060 |
| C7 | Rh10 | 2.333932 |
| C7 | C38 | 1.489862 |
| C8 | C40 | 1.489304 |
| C8 | C9 | 1.402655 |
| C8 | Rh10 | 2.228882 |
| C9 | C39 | 1.491109 |
| C9 | Rh10 | 2.282689 |
| C11 | C14 | 1.389387 |
| C11 | F15 | 1.361090 |
| C12 | C13 | 1.386597 |
| C12 | F18 | 1.351250 |
| C13 | F17 | 1.338694 |
| C13 | C14 | 1.389143 |
| C14 | F16 | 1.338008 |
| B19 | C20 | 1.579833 |
| C20 | C22 | 1.399332 |
| C20 | C21 | 1.398418 |
| C21 | F27 | 1.343409 |
| C21 | C23 | 1.387803 |
| C22 | C24 | 1.386641 |
| C22 | F26 | 1.344208 |
| C23 | C25 | 1.388730 |
| C23 | F28 | 1.336299 |
| C24 | C25 | 1.389424 |
| C24 | F30 | 1.336498 |
| C25 | F29 | 1.331596 |
| C31 | C33 | 1.538524 |
| C31 | H63 | 1.091884 |
| C31 | C35 | 1.513666 |
| C32 | C34 | 1.518680 |
| C32 | H58 | 1.094734 |
| C32 | C33 | 1.536245 |
| C33 | H60 | 1.090819 |
| C33 | H59 | 1.094595 |
| C34 | H61 | 1.085120 |
| C34 | C35 | 1.341003 |
| C35 | H62 | 1.084767 |
| C36 | H42 | 1.097596 |
| C36 | H44 | 1.091668 |
| C36 | H43 | 1.094230 |
| C37 | H55 | 1.093926 |
| C37 | H56 | 1.091670 |
| C37 | H54 | 1.099467 |
| C38 | H46 | 1.090963 |
| C38 | H45 | 1.097841 |
| C38 | H47 | 1.095384 |
| C39 | H48 | 1.098152 |
| C39 | H50 | 1.092339 |
| C39 | H49 | 1.094723 |
| C40 | H52 | 1.093052 |
| C40 | H51 | 1.097481 |
| C40 | H53 | 1.094217 |
Solvation input
| CPCM Dielectric | -0.01254533536757Eh |
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 | -2152.54376131772415 | Eh |
| Nuclear Repulsion | 5381.16664421615951 | Eh |
| Electronic Energy | -7533.68940048731110 | Eh |
| One Electron Energy | -13718.80902711150884 | Eh |
| Two Electron Energy | 6185.11962662419774 | Eh |
| Potential Energy | -4226.01763995675537 | Eh |
| Kinetic Energy | 2073.47387863903077 | Eh |
| Virial Ratio | 2.03813401436752 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.145258482 | 34.516450347 | 3.371191865 |
| y | -65.643879468 | 66.743981977 | 1.100102509 |
| z | -8.437504486 | 9.691185250 | 1.253680765 |
| μ [Debye] | 9.560295160 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.54376132 | Eh |
| Dispersion correction | -0.0416569 | Eh |
| Final Single Point Energy | -2152.58541822 | Eh |
| CPCM Dielectric | -0.01254534 | Eh |
| Nuclear Repulsion | 5381.16664422 | Eh |
Report data
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