GENERAL INFO
| Title: | CpSRh_alkene_MI_H2_i1b_sC33H64_27ts_ircf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485652 |
| 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 | C4 | 1.420962 |
| C1 | C2 | 1.471169 |
| C1 | C32 | 1.527922 |
| C1 | Rh10 | 2.196682 |
| C2 | C11 | 1.383689 |
| C2 | C3 | 1.407086 |
| C3 | C12 | 1.377651 |
| C3 | B19 | 1.637036 |
| C4 | C31 | 1.545525 |
| C4 | B19 | 1.666634 |
| C4 | Rh10 | 2.298484 |
| C5 | C7 | 1.455779 |
| C5 | C36 | 1.487519 |
| C5 | Rh10 | 2.154869 |
| C5 | C6 | 1.462660 |
| C6 | C8 | 1.406408 |
| C6 | Rh10 | 2.328380 |
| C6 | C37 | 1.489583 |
| C7 | C38 | 1.490795 |
| C7 | C9 | 1.420722 |
| C7 | Rh10 | 2.164750 |
| C8 | C40 | 1.489617 |
| C8 | Rh10 | 2.315100 |
| C8 | C9 | 1.462455 |
| C9 | C39 | 1.491532 |
| C9 | Rh10 | 2.211924 |
| Rh10 | H64 | 1.560309 |
| C11 | F15 | 1.350914 |
| C11 | C14 | 1.389376 |
| C12 | C13 | 1.394160 |
| C12 | F18 | 1.347182 |
| C13 | F17 | 1.339543 |
| C13 | C14 | 1.392389 |
| C14 | F16 | 1.339888 |
| B19 | F63 | 1.417405 |
| B19 | C20 | 1.648469 |
| C20 | C21 | 1.390766 |
| C20 | C22 | 1.393737 |
| C21 | C23 | 1.391043 |
| C21 | F27 | 1.349590 |
| C22 | F26 | 1.350949 |
| C22 | C24 | 1.387979 |
| C23 | F28 | 1.339951 |
| C23 | C25 | 1.386955 |
| C24 | C25 | 1.388753 |
| C24 | F30 | 1.340822 |
| C25 | F29 | 1.336897 |
| C31 | H59 | 1.090696 |
| C31 | C35 | 1.538389 |
| C31 | C33 | 1.557633 |
| C32 | H56 | 1.090900 |
| C32 | C34 | 1.562745 |
| C32 | C33 | 1.547733 |
| C33 | H57 | 1.098609 |
| C33 | H58 | 1.094161 |
| C34 | C35 | 1.552612 |
| C34 | H60 | 1.095952 |
| C34 | H65 | 1.129178 |
| C35 | H61 | 1.092775 |
| C35 | H62 | 1.096433 |
| C36 | H41 | 1.097852 |
| C36 | H42 | 1.088116 |
| C36 | H43 | 1.095661 |
| C37 | H54 | 1.092443 |
| C37 | H55 | 1.090175 |
| C37 | H53 | 1.098402 |
| C38 | H44 | 1.097874 |
| C38 | H46 | 1.091767 |
| C38 | H45 | 1.092352 |
| C39 | H49 | 1.093721 |
| C39 | H48 | 1.092127 |
| C39 | H47 | 1.098055 |
| C40 | H50 | 1.097750 |
| C40 | H52 | 1.091415 |
| C40 | H51 | 1.095073 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.20161715778522 | Eh |
| Nuclear Repulsion | 5779.60352511611200 | Eh |
| Electronic Energy | -8032.80514227389722 | Eh |
| One Electron Energy | -14655.75227206918134 | Eh |
| Two Electron Energy | 6622.94712979528413 | Eh |
| Potential Energy | -4427.98246632245446 | Eh |
| Kinetic Energy | 2174.78084916466923 | Eh |
| Virial Ratio | 2.03605915879903 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.426450941 | 11.134517248 | 1.708066307 |
| y | -28.551962178 | 28.668222220 | 0.116260042 |
| z | -69.431089068 | 74.642729894 | 5.211640825 |
| μ [Debye] | 13.943379696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.20161716 | Eh |
| Dispersion correction | -0.04120181 | Eh |
| Final Single Point Energy | -2253.21137757 | Eh |
| Nuclear Repulsion | 5779.60352512 | Eh |
| Zero point vibrational energy | 0.46451114 | Eh |
| Total enthalpy | -2252.70668838 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06467625 | Eh |
| Rotational entropy | 0.01795358 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10420804 | Eh |
| Final Gibbs free energy | -2252.81089642 | Eh |
Report data
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