GENERAL INFO
| Title: | CpSRh_alkene_MI_H2_i2_sC34H63_29ts_ircr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485656 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C32 | 1.513731 |
| C1 | C2 | 1.444403 |
| C1 | C4 | 1.400308 |
| C2 | C11 | 1.390784 |
| C2 | C3 | 1.417901 |
| C3 | C12 | 1.374212 |
| C3 | B19 | 1.643076 |
| C4 | C31 | 1.542759 |
| C4 | B19 | 1.658180 |
| C4 | Rh10 | 2.219809 |
| C5 | C36 | 1.492286 |
| C5 | C6 | 1.430400 |
| C5 | Rh10 | 2.204694 |
| C5 | C7 | 1.463503 |
| C6 | C37 | 1.491193 |
| C6 | Rh10 | 2.223798 |
| C6 | C8 | 1.436406 |
| C7 | Rh10 | 2.300054 |
| C7 | C38 | 1.492416 |
| C7 | C9 | 1.401108 |
| C8 | C40 | 1.490965 |
| C8 | C9 | 1.466217 |
| C8 | Rh10 | 2.214534 |
| C9 | C39 | 1.487778 |
| C9 | Rh10 | 2.303145 |
| Rh10 | H64 | 1.733737 |
| Rh10 | H65 | 1.737691 |
| Rh10 | C35 | 2.102294 |
| C11 | C14 | 1.387607 |
| C11 | F15 | 1.348745 |
| C12 | F18 | 1.343760 |
| C12 | C13 | 1.395969 |
| C13 | F17 | 1.335086 |
| C13 | C14 | 1.394489 |
| C14 | F16 | 1.337545 |
| B19 | C20 | 1.636808 |
| B19 | F63 | 1.424039 |
| C20 | C22 | 1.393089 |
| C20 | C21 | 1.390076 |
| C21 | F27 | 1.349207 |
| C21 | C23 | 1.391126 |
| C22 | F26 | 1.352591 |
| C22 | C24 | 1.387084 |
| C23 | F28 | 1.339669 |
| C23 | C25 | 1.387316 |
| C24 | F30 | 1.340369 |
| C24 | C25 | 1.389114 |
| C25 | F29 | 1.336811 |
| C31 | H59 | 1.091085 |
| C31 | C33 | 1.542791 |
| C31 | C35 | 1.559703 |
| C32 | H56 | 1.091124 |
| C32 | C33 | 1.557583 |
| C32 | C34 | 1.550404 |
| C33 | H58 | 1.096169 |
| C33 | H57 | 1.096722 |
| C34 | H60 | 1.100216 |
| C34 | C35 | 1.532300 |
| C34 | H62 | 1.091277 |
| C35 | H61 | 1.092822 |
| C36 | H42 | 1.092646 |
| C36 | H41 | 1.098038 |
| C36 | H43 | 1.092461 |
| C37 | H55 | 1.092957 |
| C37 | H53 | 1.097714 |
| C37 | H54 | 1.092823 |
| C38 | H46 | 1.092785 |
| C38 | H44 | 1.097679 |
| C38 | H45 | 1.092655 |
| C39 | H49 | 1.091850 |
| C39 | H47 | 1.098350 |
| C39 | H48 | 1.093116 |
| C40 | H50 | 1.098398 |
| C40 | H52 | 1.092078 |
| C40 | H51 | 1.092055 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.18792029271935 | Eh |
| Nuclear Repulsion | 5781.05310549665774 | Eh |
| Electronic Energy | -8034.24102578937709 | Eh |
| One Electron Energy | -14658.07516988070711 | Eh |
| Two Electron Energy | 6623.83414409133002 | Eh |
| Potential Energy | -4427.81981135824753 | Eh |
| Kinetic Energy | 2174.63189106552863 | Eh |
| Virial Ratio | 2.03612382838215 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.268193080 | 38.953985196 | 2.685792116 |
| y | 54.502973463 | -55.903568091 | -1.400594628 |
| z | -28.516132325 | 31.971052863 | 3.454920538 |
| μ [Debye] | 11.678896754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.18792029 | Eh |
| Dispersion correction | -0.04190337 | Eh |
| Final Single Point Energy | -2253.20440653 | Eh |
| Nuclear Repulsion | 5781.0531055 | Eh |
| Zero point vibrational energy | 0.46167886 | Eh |
| Total enthalpy | -2252.7024709 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06464726 | Eh |
| Rotational entropy | 0.01796227 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10418774 | Eh |
| Final Gibbs free energy | -2252.80665865 | Eh |
Report data
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