GENERAL INFO
| Title: | CpSRhH2R_sH57H64_17ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485678 |
| 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 | C4 | 1.527937 |
| C1 | C32 | 1.537004 |
| C1 | C2 | 1.465297 |
| C1 | Rh10 | 2.156685 |
| C2 | C11 | 1.416601 |
| C2 | C3 | 1.432040 |
| C2 | Rh10 | 2.254416 |
| C3 | C12 | 1.368563 |
| C3 | B19 | 1.636897 |
| C4 | H42 | 1.093463 |
| C4 | C31 | 1.567298 |
| C4 | B19 | 1.672419 |
| C5 | C6 | 1.422800 |
| C5 | C36 | 1.488216 |
| C5 | C7 | 1.431635 |
| C6 | C37 | 1.491232 |
| C6 | C8 | 1.467032 |
| C6 | Rh10 | 2.217028 |
| C7 | C38 | 1.487919 |
| C7 | C9 | 1.443977 |
| C7 | Rh10 | 2.353113 |
| C8 | Rh10 | 2.168388 |
| C8 | C40 | 1.493008 |
| C8 | C9 | 1.426274 |
| C9 | C39 | 1.493158 |
| C9 | Rh10 | 2.265762 |
| Rh10 | H58 | 1.565671 |
| Rh10 | H65 | 1.571904 |
| C11 | F15 | 1.342069 |
| C11 | C14 | 1.390790 |
| C12 | C13 | 1.399892 |
| C12 | F18 | 1.343769 |
| C13 | C14 | 1.389635 |
| C13 | F17 | 1.331545 |
| C14 | F16 | 1.336947 |
| B19 | C20 | 1.642757 |
| B19 | F41 | 1.426279 |
| C20 | C22 | 1.394486 |
| C20 | C21 | 1.389384 |
| C21 | C23 | 1.390195 |
| C21 | F27 | 1.356215 |
| C22 | C24 | 1.388559 |
| C22 | F26 | 1.347150 |
| C23 | F28 | 1.340263 |
| C23 | C25 | 1.386799 |
| C24 | F30 | 1.339892 |
| C24 | C25 | 1.388563 |
| C25 | F29 | 1.336873 |
| C31 | C35 | 1.522912 |
| C31 | H64 | 1.091169 |
| C31 | C33 | 1.544363 |
| C32 | H59 | 1.090749 |
| C32 | C33 | 1.553456 |
| C32 | C34 | 1.522532 |
| C33 | H60 | 1.094008 |
| C33 | H61 | 1.095051 |
| C34 | C35 | 1.336946 |
| C34 | H62 | 1.084657 |
| C35 | H63 | 1.085321 |
| C36 | H44 | 1.093603 |
| C36 | H43 | 1.098685 |
| C36 | H45 | 1.092691 |
| C37 | H57 | 1.093249 |
| C37 | H56 | 1.092009 |
| C37 | H55 | 1.098110 |
| C38 | H48 | 1.093193 |
| C38 | H46 | 1.099062 |
| C38 | H47 | 1.091993 |
| C39 | H51 | 1.092310 |
| C39 | H49 | 1.097872 |
| C39 | H50 | 1.094065 |
| C40 | H53 | 1.092094 |
| C40 | H52 | 1.097516 |
| C40 | H54 | 1.092377 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.17684811191975 | Eh |
| Nuclear Repulsion | 5817.64735229709731 | Eh |
| Electronic Energy | -8070.82420040901707 | Eh |
| One Electron Energy | -14730.86995381380984 | Eh |
| Two Electron Energy | 6660.04575340479278 | Eh |
| Potential Energy | -4427.88115586512868 | Eh |
| Kinetic Energy | 2174.70430775320892 | Eh |
| Virial Ratio | 2.03608423456878 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.938320048 | 47.752258230 | 3.813938182 |
| y | -62.753532445 | 64.504075993 | 1.750543548 |
| z | -46.830613982 | 49.058554632 | 2.227940650 |
| μ [Debye] | 12.076683014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.17684811 | Eh |
| Dispersion correction | -0.04198536 | Eh |
| Final Single Point Energy | -2253.18375549 | Eh |
| Nuclear Repulsion | 5817.6473523 | Eh |
| Zero point vibrational energy | 0.45906182 | Eh |
| Total enthalpy | -2252.68465599 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06406663 | Eh |
| Rotational entropy | 0.01790783 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10355267 | Eh |
| Final Gibbs free energy | -2252.78820866 | Eh |
Report data
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