GENERAL INFO
| Title: | CpSRhnbBC6F52_41_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485574 |
| 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 | Rh14 | 2.100439 |
| C1 | C2 | 1.545414 |
| C1 | H5 | 1.088405 |
| C1 | C4 | 1.451949 |
| C2 | C7 | 1.546905 |
| C2 | C10 | 1.540623 |
| C2 | H12 | 1.093405 |
| C3 | C7 | 1.539530 |
| C3 | H13 | 1.092660 |
| C3 | C11 | 1.635861 |
| C3 | C4 | 1.522559 |
| C4 | Rh14 | 2.058820 |
| C4 | H6 | 1.089651 |
| C7 | H8 | 1.097790 |
| C7 | H9 | 1.094804 |
| C10 | H64 | 1.092815 |
| C10 | H65 | 1.096287 |
| C10 | C11 | 1.555401 |
| C11 | B40 | 1.554997 |
| C11 | H63 | 1.130482 |
| Rh14 | C15 | 2.241527 |
| Rh14 | C19 | 2.244713 |
| Rh14 | C18 | 2.293038 |
| Rh14 | C17 | 2.093584 |
| Rh14 | C16 | 2.287335 |
| C15 | C17 | 1.463632 |
| C15 | C16 | 1.406736 |
| C15 | C20 | 1.492608 |
| C16 | C18 | 1.466917 |
| C16 | C24 | 1.493837 |
| C17 | C19 | 1.462679 |
| C17 | C36 | 1.492474 |
| C18 | C19 | 1.406192 |
| C18 | C28 | 1.494052 |
| C19 | C32 | 1.492241 |
| C20 | H22 | 1.098872 |
| C20 | H21 | 1.093748 |
| C20 | H23 | 1.092985 |
| C24 | H26 | 1.092877 |
| C24 | H25 | 1.095087 |
| C24 | H27 | 1.098693 |
| C28 | H31 | 1.092867 |
| C28 | H29 | 1.095773 |
| C28 | H30 | 1.098684 |
| C32 | H34 | 1.093265 |
| C32 | H33 | 1.094065 |
| C32 | H35 | 1.098700 |
| C36 | H38 | 1.093875 |
| C36 | H39 | 1.098648 |
| C36 | H37 | 1.093156 |
| B40 | C47 | 1.579513 |
| B40 | C41 | 1.569395 |
| C41 | C43 | 1.401677 |
| C41 | C42 | 1.401284 |
| C42 | C44 | 1.386645 |
| C42 | F62 | 1.338573 |
| C43 | C45 | 1.387141 |
| C43 | F58 | 1.340751 |
| C44 | F61 | 1.336111 |
| C44 | C46 | 1.389525 |
| C45 | C46 | 1.389847 |
| C45 | F59 | 1.334219 |
| C46 | F60 | 1.329333 |
| C47 | C49 | 1.388848 |
| C47 | C48 | 1.389056 |
| C48 | C50 | 1.387349 |
| C48 | F57 | 1.346076 |
| C49 | F53 | 1.347081 |
| C49 | C51 | 1.387968 |
| C50 | F56 | 1.335108 |
| C50 | C52 | 1.390767 |
| C51 | C52 | 1.390354 |
| C51 | F54 | 1.335177 |
| C52 | F55 | 1.332540 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.12240600762834 | Eh |
| Nuclear Repulsion | 5597.29895591345849 | Eh |
| Electronic Energy | -7850.42136192108683 | Eh |
| One Electron Energy | -14289.49088669189587 | Eh |
| Two Electron Energy | 6439.06952477080904 | Eh |
| Potential Energy | -4428.40404978372135 | Eh |
| Kinetic Energy | 2175.28164377609255 | Eh |
| Virial Ratio | 2.03578422244966 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 81.458948026 | -82.576923164 | -1.117975138 |
| y | -26.485301227 | 27.214437881 | 0.729136653 |
| z | -0.837764544 | 0.482951557 | -0.354812987 |
| μ [Debye] | 3.510443828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.12240601 | Eh |
| Dispersion correction | -0.03831467 | Eh |
| Final Single Point Energy | -2253.14461974 | Eh |
| Nuclear Repulsion | 5597.29895591 | Eh |
| Zero point vibrational energy | 0.46565244 | Eh |
| Total enthalpy | -2252.63813244 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06703745 | Eh |
| Rotational entropy | 0.01813007 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10674573 | Eh |
| Final Gibbs free energy | -2252.74487817 | Eh |
Report data
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