GENERAL INFO
| Title: | CpSRhHRArF_BF_exo-b-syn_s_45ts_r_ircf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485602 |
| 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 | H58 | 1.096885 |
| C1 | Rh10 | 2.063605 |
| C1 | C32 | 1.591841 |
| C1 | C4 | 1.549689 |
| C2 | C3 | 1.426442 |
| C2 | C11 | 1.388557 |
| C2 | Rh10 | 2.045127 |
| C3 | C12 | 1.395084 |
| C3 | B19 | 1.563747 |
| C4 | B19 | 1.574537 |
| C4 | H42 | 1.096088 |
| C4 | C31 | 1.598058 |
| C5 | C36 | 1.490820 |
| C5 | C7 | 1.395268 |
| C5 | C6 | 1.457771 |
| C5 | Rh10 | 2.322215 |
| C6 | C8 | 1.464692 |
| C6 | C37 | 1.490277 |
| C6 | Rh10 | 2.143052 |
| C7 | C38 | 1.488466 |
| C7 | C9 | 1.477648 |
| C7 | Rh10 | 2.318890 |
| C8 | C40 | 1.490096 |
| C8 | Rh10 | 2.225289 |
| C8 | C9 | 1.402937 |
| C9 | C39 | 1.490998 |
| C9 | Rh10 | 2.252171 |
| C11 | F15 | 1.360844 |
| C11 | C14 | 1.390163 |
| C12 | C13 | 1.388886 |
| C12 | F18 | 1.349759 |
| C13 | F17 | 1.337136 |
| C13 | C14 | 1.384961 |
| C14 | F16 | 1.337900 |
| B19 | C20 | 1.577375 |
| C20 | C22 | 1.398249 |
| C20 | C21 | 1.395235 |
| C21 | C23 | 1.387973 |
| C21 | F27 | 1.345988 |
| C22 | C24 | 1.386505 |
| C22 | F26 | 1.340596 |
| C23 | F28 | 1.337611 |
| C23 | C25 | 1.388165 |
| C24 | F30 | 1.337162 |
| C24 | C25 | 1.389519 |
| C25 | F29 | 1.332968 |
| C31 | H65 | 1.091187 |
| C31 | C33 | 1.537930 |
| C31 | C35 | 1.515447 |
| C32 | C33 | 1.536456 |
| C32 | C34 | 1.519764 |
| C32 | H60 | 1.095009 |
| C33 | H62 | 1.091371 |
| C33 | H61 | 1.094564 |
| C34 | C35 | 1.339946 |
| C34 | H63 | 1.084845 |
| C35 | H64 | 1.084626 |
| C36 | H44 | 1.094506 |
| C36 | H43 | 1.097680 |
| C36 | H45 | 1.090260 |
| C37 | H55 | 1.099384 |
| C37 | H56 | 1.089784 |
| C37 | H57 | 1.093118 |
| C38 | H46 | 1.097476 |
| C38 | H47 | 1.090532 |
| C38 | H48 | 1.095945 |
| C39 | H51 | 1.093052 |
| C39 | H49 | 1.098144 |
| C39 | H50 | 1.094301 |
| C40 | H54 | 1.094083 |
| C40 | H53 | 1.093037 |
| C40 | H52 | 1.097476 |
| F41 | H59 | 0.961151 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.13909674708339 | Eh |
| Nuclear Repulsion | 5710.34422973443088 | Eh |
| Electronic Energy | -7963.48332648151427 | Eh |
| One Electron Energy | -14517.89922917714102 | Eh |
| Two Electron Energy | 6554.41590269562676 | Eh |
| Potential Energy | -4427.81168116255685 | Eh |
| Kinetic Energy | 2174.67258441547392 | Eh |
| Virial Ratio | 2.03608198902857 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.410838482 | 37.314759442 | 2.903920960 |
| y | -52.849073576 | 55.031634725 | 2.182561149 |
| z | 2.497130273 | -1.305774717 | 1.191355556 |
| μ [Debye] | 9.717403182 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.13909675 | Eh |
| Dispersion correction | -0.04022333 | Eh |
| Final Single Point Energy | -2253.15342032 | Eh |
| Nuclear Repulsion | 5710.34422973 | Eh |
| Zero point vibrational energy | 0.46389972 | Eh |
| Total enthalpy | -2252.64837319 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06654424 | Eh |
| Rotational entropy | 0.01799082 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10611327 | Eh |
| Final Gibbs free energy | -2252.75448646 | Eh |
Report data
This HTML file
