GENERAL INFO
| Title: | CpSRh_CFact_exo_g3_ts_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485579 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Single point |
| Method: | DFT ( r2scan0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H5 | 1.084872 |
| C1 | C4 | 1.338991 |
| C1 | C2 | 1.514368 |
| C2 | C10 | 1.562812 |
| C2 | H12 | 1.092667 |
| C2 | C7 | 1.537913 |
| C3 | C7 | 1.541741 |
| C3 | C11 | 1.588268 |
| C3 | C4 | 1.516125 |
| C3 | H13 | 1.087243 |
| C4 | H6 | 1.085982 |
| C7 | H9 | 1.094525 |
| C7 | H8 | 1.093842 |
| C10 | H65 | 1.096958 |
| C10 | H64 | 1.091703 |
| C10 | C11 | 1.575798 |
| C11 | H63 | 1.098354 |
| C11 | B40 | 1.587656 |
| Rh14 | C17 | 2.222762 |
| Rh14 | F62 | 2.187959 |
| Rh14 | C18 | 2.186074 |
| Rh14 | C19 | 2.191914 |
| Rh14 | C16 | 2.155357 |
| Rh14 | C15 | 2.299728 |
| Rh14 | C41 | 2.262929 |
| Rh14 | C42 | 1.938742 |
| C15 | C16 | 1.445299 |
| C15 | C20 | 1.490681 |
| C15 | C17 | 1.414409 |
| C16 | C24 | 1.490764 |
| C16 | C18 | 1.460136 |
| C17 | C36 | 1.489535 |
| C17 | C19 | 1.469815 |
| C18 | C28 | 1.491394 |
| C18 | C19 | 1.419688 |
| C19 | C32 | 1.490266 |
| C20 | H21 | 1.092346 |
| C20 | H23 | 1.092150 |
| C20 | H22 | 1.098420 |
| C24 | H27 | 1.098185 |
| C24 | H26 | 1.093080 |
| C24 | H25 | 1.092938 |
| C28 | H31 | 1.092600 |
| C28 | H30 | 1.097612 |
| C28 | H29 | 1.093708 |
| C32 | H33 | 1.093270 |
| C32 | H35 | 1.098193 |
| C32 | H34 | 1.092058 |
| C36 | H38 | 1.095001 |
| C36 | H39 | 1.097579 |
| C36 | H37 | 1.090625 |
| B40 | C47 | 1.589852 |
| B40 | C41 | 1.591693 |
| C41 | C43 | 1.418535 |
| C41 | C42 | 1.409868 |
| C42 | C44 | 1.384183 |
| C43 | F58 | 1.338605 |
| C43 | C45 | 1.377465 |
| C44 | C46 | 1.376335 |
| C44 | F61 | 1.340701 |
| C45 | C46 | 1.410482 |
| C45 | F59 | 1.338056 |
| C46 | F60 | 1.332701 |
| C47 | C48 | 1.391345 |
| C47 | C49 | 1.389150 |
| C48 | C50 | 1.387756 |
| C48 | F57 | 1.349126 |
| C49 | C51 | 1.385673 |
| C49 | F53 | 1.352622 |
| C50 | F56 | 1.337678 |
| C50 | C52 | 1.388349 |
| C51 | C52 | 1.388873 |
| C51 | F54 | 1.339640 |
| C52 | F55 | 1.335484 |
Solvation input
| CPCM Dielectric | -0.01615178970926Eh |
Parameters: |
|
| Epsilon | 2.3741 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| Rh | 1.9500 |
| B | 1.9200 |
| F | 1.7300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2252.95493880942740 | Eh |
| Nuclear Repulsion | 5832.21243945218885 | Eh |
| Electronic Energy | -8085.14309923308610 | Eh |
| One Electron Energy | -14760.08640925238251 | Eh |
| Two Electron Energy | 6674.94331001929640 | Eh |
| Potential Energy | -4426.54130115957014 | Eh |
| Kinetic Energy | 2173.58636235014274 | Eh |
| Virial Ratio | 2.03651503240638 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.692587646 | -32.492612049 | -1.800024403 |
| y | -67.114689709 | 66.212445389 | -0.902244320 |
| z | 28.513827836 | -31.958015956 | -3.444188120 |
| μ [Debye] | 10.140647817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2252.95493881 | Eh |
| Dispersion correction | -0.04376127 | Eh |
| Final Single Point Energy | -2252.99870008 | Eh |
| CPCM Dielectric | -0.01615179 | Eh |
| Nuclear Repulsion | 5832.21243945 | Eh |
Report data
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