GENERAL INFO
| Title: | CpS_RhHR_re-i2_sC34H40_17ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485634 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H23BF9Rh |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.454757 |
| C1 | C4 | 1.373994 |
| C1 | C32 | 1.511289 |
| C2 | C11 | 1.374293 |
| C2 | C3 | 1.429364 |
| C3 | C12 | 1.372495 |
| C3 | B19 | 1.591974 |
| C4 | B19 | 1.533172 |
| C4 | C31 | 1.504814 |
| C5 | C6 | 1.456946 |
| C5 | C7 | 1.408298 |
| C5 | C36 | 1.470661 |
| C6 | C8 | 1.453979 |
| C6 | Rh10 | 2.135967 |
| C6 | C37 | 1.493614 |
| C7 | C9 | 1.458098 |
| C7 | C38 | 1.491970 |
| C7 | Rh10 | 2.356656 |
| C8 | C9 | 1.416537 |
| C8 | C40 | 1.492227 |
| C8 | Rh10 | 2.212662 |
| C9 | C39 | 1.492903 |
| C9 | Rh10 | 2.258912 |
| Rh10 | C35 | 2.138916 |
| Rh10 | H41 | 1.590886 |
| C11 | F15 | 1.348288 |
| C11 | C14 | 1.400961 |
| C12 | F18 | 1.344555 |
| C12 | C13 | 1.406438 |
| C13 | C14 | 1.383825 |
| C13 | F17 | 1.337860 |
| C14 | F16 | 1.337264 |
| B19 | C20 | 1.558421 |
| C20 | C21 | 1.398407 |
| C20 | C22 | 1.397761 |
| C21 | C23 | 1.388013 |
| C21 | F27 | 1.339783 |
| C22 | F26 | 1.347249 |
| C22 | C24 | 1.385116 |
| C23 | C25 | 1.389901 |
| C23 | F28 | 1.336321 |
| C24 | F30 | 1.337886 |
| C24 | C25 | 1.390897 |
| C25 | F29 | 1.333089 |
| C31 | H63 | 1.090638 |
| C31 | C33 | 1.561791 |
| C31 | C35 | 1.577308 |
| C32 | C33 | 1.557878 |
| C32 | C34 | 1.550024 |
| C32 | H58 | 1.091513 |
| C33 | H59 | 1.097930 |
| C33 | H60 | 1.094728 |
| C34 | H57 | 1.149637 |
| C34 | H61 | 1.096086 |
| C34 | C35 | 1.535202 |
| C35 | H62 | 1.095882 |
| C36 | H44 | 1.094357 |
| C36 | H42 | 1.120098 |
| C36 | H43 | 1.092627 |
| C37 | H54 | 1.098602 |
| C37 | H56 | 1.092553 |
| C37 | H55 | 1.092796 |
| C38 | H45 | 1.098241 |
| C38 | H47 | 1.094933 |
| C38 | H46 | 1.091764 |
| C39 | H48 | 1.098721 |
| C39 | H50 | 1.093109 |
| C39 | H49 | 1.093871 |
| C40 | H51 | 1.099070 |
| C40 | H52 | 1.093230 |
| C40 | H53 | 1.092837 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.65032752637035 | Eh |
| Nuclear Repulsion | 5344.38707121752668 | Eh |
| Electronic Energy | -7497.03739874389703 | Eh |
| One Electron Energy | -13644.67680410932917 | Eh |
| Two Electron Energy | 6147.63940536543214 | Eh |
| Potential Energy | -4227.39008115742217 | Eh |
| Kinetic Energy | 2074.73975363105228 | Eh |
| Virial Ratio | 2.03755197429411 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.133142458 | 58.637908961 | 1.504766503 |
| y | -25.735380518 | 26.224538883 | 0.489158365 |
| z | -86.980153719 | 89.129136315 | 2.148982596 |
| μ [Debye] | 6.783184238 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.65032753 | Eh |
| Dispersion correction | -0.03918211 | Eh |
| Final Single Point Energy | -2152.6572136 | Eh |
| Nuclear Repulsion | 5344.38707122 | Eh |
| Zero point vibrational energy | 0.44700251 | Eh |
| Total enthalpy | -2152.17162781 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06151213 | Eh |
| Rotational entropy | 0.01799858 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10104639 | Eh |
| Final Gibbs free energy | -2152.2726742 | Eh |
Report data
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