GENERAL INFO
| Title: | CpS_RhHR_re_sC33H56_18ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485630 |
| 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 | 1.456214 |
| C1 | C32 | 1.479290 |
| C1 | C4 | 1.371885 |
| C2 | C11 | 1.371439 |
| C2 | C3 | 1.430903 |
| C3 | C12 | 1.372097 |
| C3 | B19 | 1.590546 |
| C4 | C31 | 1.510962 |
| C4 | B19 | 1.527217 |
| C5 | C36 | 1.492650 |
| C5 | C6 | 1.468739 |
| C5 | C7 | 1.394780 |
| C6 | Rh10 | 2.226559 |
| C6 | C37 | 1.494239 |
| C6 | C8 | 1.421777 |
| C7 | Rh10 | 2.359444 |
| C7 | C9 | 1.468443 |
| C7 | C38 | 1.488431 |
| C8 | Rh10 | 2.221777 |
| C8 | C40 | 1.492581 |
| C8 | C9 | 1.444230 |
| C9 | Rh10 | 2.132974 |
| C9 | C39 | 1.494349 |
| Rh10 | H57 | 1.599965 |
| Rh10 | C34 | 2.135028 |
| C11 | F15 | 1.344723 |
| C11 | C14 | 1.404778 |
| C12 | C13 | 1.409453 |
| C12 | F18 | 1.343134 |
| C13 | F17 | 1.336467 |
| C13 | C14 | 1.380414 |
| C14 | F16 | 1.335475 |
| B19 | C20 | 1.556361 |
| C20 | C22 | 1.396939 |
| C20 | C21 | 1.397578 |
| C21 | C23 | 1.387692 |
| C21 | F27 | 1.338810 |
| C22 | F26 | 1.347561 |
| C22 | C24 | 1.385839 |
| C23 | C25 | 1.390518 |
| C23 | F28 | 1.335243 |
| C24 | F30 | 1.336984 |
| C24 | C25 | 1.390657 |
| C25 | F29 | 1.331906 |
| C31 | C35 | 1.559398 |
| C31 | H63 | 1.092036 |
| C31 | C33 | 1.554913 |
| C32 | H58 | 1.090196 |
| C32 | C34 | 1.606914 |
| C32 | C33 | 1.560948 |
| C33 | H60 | 1.094418 |
| C33 | H59 | 1.097023 |
| C34 | H61 | 1.097231 |
| C34 | C35 | 1.536223 |
| C34 | H57 | 1.434066 |
| C35 | H62 | 1.095179 |
| C35 | H41 | 1.143445 |
| C36 | H43 | 1.093486 |
| C36 | H42 | 1.099520 |
| C36 | H44 | 1.092458 |
| C37 | H54 | 1.098607 |
| C37 | H55 | 1.092974 |
| C37 | H56 | 1.093926 |
| C38 | H47 | 1.093582 |
| C38 | H46 | 1.092059 |
| C38 | H45 | 1.099418 |
| C39 | H50 | 1.092726 |
| C39 | H49 | 1.093391 |
| C39 | H48 | 1.098530 |
| C40 | H51 | 1.099582 |
| C40 | H52 | 1.093189 |
| C40 | H53 | 1.093315 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.64779510831158 | Eh |
| Nuclear Repulsion | 5359.93863342952318 | Eh |
| Electronic Energy | -7512.58642853783476 | Eh |
| One Electron Energy | -13675.52452778757470 | Eh |
| Two Electron Energy | 6162.93809924973993 | Eh |
| Potential Energy | -4227.40388880317187 | Eh |
| Kinetic Energy | 2074.75609369486074 | Eh |
| Virial Ratio | 2.03754258230650 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.823642347 | 46.633360012 | 0.809717665 |
| y | -13.116486476 | 13.111241847 | -0.005244629 |
| z | -88.552369717 | 90.386315683 | 1.833945965 |
| μ [Debye] | 5.095672992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.64779511 | Eh |
| Dispersion correction | -0.03890223 | Eh |
| Final Single Point Energy | -2152.65485651 | Eh |
| Nuclear Repulsion | 5359.93863343 | Eh |
| Zero point vibrational energy | 0.44786917 | Eh |
| Total enthalpy | -2152.16827643 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06183038 | Eh |
| Rotational entropy | 0.0179648 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10133085 | Eh |
| Final Gibbs free energy | -2152.26960728 | Eh |
Report data
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