GENERAL INFO
| Title: | CpSRhHR_i2_forRE_sC34H62_29ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485666 |
| 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 | 1.465341 |
| C1 | C32 | 1.535150 |
| C1 | C4 | 1.447030 |
| C1 | Rh10 | 2.215015 |
| C2 | C3 | 1.431369 |
| C2 | C11 | 1.376019 |
| C3 | C12 | 1.377923 |
| C3 | B19 | 1.588377 |
| C4 | C31 | 1.521467 |
| C4 | B19 | 1.515734 |
| C4 | Rh10 | 2.147441 |
| C5 | C6 | 1.429003 |
| C5 | C36 | 1.493420 |
| C5 | C7 | 1.450907 |
| C5 | Rh10 | 2.211765 |
| C6 | Rh10 | 2.273984 |
| C6 | C8 | 1.437408 |
| C6 | C37 | 1.492984 |
| C7 | C9 | 1.425550 |
| C7 | C38 | 1.493170 |
| C7 | Rh10 | 2.262849 |
| C8 | C9 | 1.437869 |
| C8 | C40 | 1.487743 |
| C8 | Rh10 | 2.303750 |
| C9 | C39 | 1.492309 |
| C9 | Rh10 | 2.323783 |
| Rh10 | H63 | 1.573163 |
| Rh10 | C35 | 2.215321 |
| C11 | F15 | 1.350379 |
| C11 | C14 | 1.398138 |
| C12 | F18 | 1.347401 |
| C12 | C13 | 1.400554 |
| C13 | F17 | 1.339457 |
| C13 | C14 | 1.385939 |
| C14 | F16 | 1.337662 |
| B19 | C20 | 1.571150 |
| C20 | C21 | 1.396518 |
| C20 | C22 | 1.393226 |
| C21 | C23 | 1.387807 |
| C21 | F27 | 1.342620 |
| C22 | F26 | 1.346532 |
| C22 | C24 | 1.388191 |
| C23 | F28 | 1.336690 |
| C23 | C25 | 1.389407 |
| C24 | C25 | 1.388442 |
| C24 | F30 | 1.339169 |
| C25 | F29 | 1.334378 |
| C31 | H59 | 1.091334 |
| C31 | C33 | 1.542956 |
| C31 | C35 | 1.565222 |
| C32 | H56 | 1.091138 |
| C32 | C33 | 1.555833 |
| C32 | C34 | 1.541911 |
| C33 | H57 | 1.096890 |
| C33 | H58 | 1.095357 |
| C34 | H60 | 1.101827 |
| C34 | C35 | 1.545621 |
| C34 | H62 | 1.091176 |
| C35 | H61 | 1.093586 |
| C36 | H41 | 1.097604 |
| C36 | H42 | 1.093771 |
| C36 | H43 | 1.093056 |
| C37 | H53 | 1.098331 |
| C37 | H54 | 1.094265 |
| C37 | H55 | 1.093052 |
| C38 | H46 | 1.091047 |
| C38 | H44 | 1.098472 |
| C38 | H45 | 1.092878 |
| C39 | H47 | 1.098408 |
| C39 | H49 | 1.092715 |
| C39 | H48 | 1.093314 |
| C40 | H52 | 1.092650 |
| C40 | H51 | 1.091554 |
| C40 | H50 | 1.098494 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.71367555254619 | Eh |
| Nuclear Repulsion | 5509.13812359514213 | Eh |
| Electronic Energy | -7661.85179914768833 | Eh |
| One Electron Energy | -13974.26835865727662 | Eh |
| Two Electron Energy | 6312.41655950958830 | Eh |
| Potential Energy | -4227.32281164886626 | Eh |
| Kinetic Energy | 2074.60913609632007 | Eh |
| Virial Ratio | 2.03764783355924 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.708487232 | 13.207395163 | 1.498907931 |
| y | 38.165782039 | -40.147614480 | -1.981832441 |
| z | -29.934022079 | 31.765017568 | 1.830995489 |
| μ [Debye] | 7.845443598 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.71367555 | Eh |
| Dispersion correction | -0.04053361 | Eh |
| Final Single Point Energy | -2152.72355702 | Eh |
| Nuclear Repulsion | 5509.1381236 | Eh |
| Zero point vibrational energy | 0.45039582 | Eh |
| Total enthalpy | -2152.23514904 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06042883 | Eh |
| Rotational entropy | 0.01783988 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.09980439 | Eh |
| Final Gibbs free energy | -2152.33495343 | Eh |
Report data
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