GENERAL INFO
| Title: | CpSRh_CFact_exo_g3_ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485578 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.11222217609702 | Eh |
| Nuclear Repulsion | 5844.57586980117776 | Eh |
| Electronic Energy | -8097.68809197727478 | Eh |
| One Electron Energy | -14784.79226187140375 | Eh |
| Two Electron Energy | 6687.10416989412897 | Eh |
| Potential Energy | -4427.84796549820749 | Eh |
| Kinetic Energy | 2174.73574332211047 | Eh |
| Virial Ratio | 2.03603954139930 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.692587646 | -32.204639967 | -1.512052321 |
| y | -67.114689709 | 66.538816205 | -0.575873504 |
| z | 28.513827836 | -31.331476985 | -2.817649149 |
| μ [Debye] | 8.258723462 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.11222218 | Eh |
| Dispersion correction | -0.04055558 | Eh |
| Final Single Point Energy | -2253.12076224 | Eh |
| Nuclear Repulsion | 5844.5758698 | Eh |
| Zero point vibrational energy | 0.46504212 | Eh |
| Total enthalpy | -2252.61501956 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06621319 | Eh |
| Rotational entropy | 0.0178524 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.1056438 | Eh |
| Final Gibbs free energy | -2252.72066335 | Eh |
Report data
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