GENERAL INFO
| Title: | CpSRhHRArF_BF_exo-b-syn_sH58C1_15ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485592 |
| 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 | H58 | 1.094960 |
| C1 | Rh10 | 2.150110 |
| C1 | C32 | 1.551039 |
| C1 | C4 | 1.544060 |
| C2 | C3 | 1.409310 |
| C2 | C11 | 1.381086 |
| C2 | Rh10 | 2.060749 |
| C3 | C12 | 1.384254 |
| C3 | B19 | 1.612864 |
| C4 | H42 | 1.098141 |
| C4 | C31 | 1.570371 |
| C4 | B19 | 1.629472 |
| C5 | C6 | 1.471525 |
| C5 | C36 | 1.487687 |
| C5 | Rh10 | 2.325293 |
| C5 | C7 | 1.400849 |
| C6 | C37 | 1.490879 |
| C6 | Rh10 | 2.245688 |
| C6 | C8 | 1.412181 |
| C7 | C38 | 1.493621 |
| C7 | C9 | 1.459073 |
| C7 | Rh10 | 2.339559 |
| C8 | C40 | 1.489458 |
| C8 | C9 | 1.457045 |
| C8 | Rh10 | 2.235571 |
| C9 | C39 | 1.491236 |
| C9 | Rh10 | 2.173097 |
| Rh10 | F41 | 2.148209 |
| Rh10 | H59 | 1.547870 |
| C11 | F15 | 1.356287 |
| C11 | C14 | 1.390581 |
| C12 | C13 | 1.393115 |
| C12 | F18 | 1.349159 |
| C13 | F17 | 1.338063 |
| C13 | C14 | 1.386277 |
| C14 | F16 | 1.339617 |
| B19 | C20 | 1.617240 |
| B19 | F41 | 1.564085 |
| C20 | C21 | 1.390503 |
| C20 | C22 | 1.394868 |
| C21 | F27 | 1.349780 |
| C21 | C23 | 1.390791 |
| C22 | F26 | 1.348457 |
| C22 | C24 | 1.386943 |
| C23 | C25 | 1.386791 |
| C23 | F28 | 1.339641 |
| C24 | F30 | 1.339732 |
| C24 | C25 | 1.388884 |
| C25 | F29 | 1.336130 |
| C31 | C33 | 1.542831 |
| C31 | H65 | 1.091072 |
| C31 | C35 | 1.522651 |
| C32 | C34 | 1.527255 |
| C32 | C33 | 1.542013 |
| C32 | H60 | 1.093729 |
| C33 | H61 | 1.093909 |
| C33 | H62 | 1.092196 |
| C34 | C35 | 1.338167 |
| C34 | H63 | 1.084863 |
| C35 | H64 | 1.084938 |
| C36 | H43 | 1.097161 |
| C36 | H45 | 1.091595 |
| C36 | H44 | 1.096004 |
| C37 | H56 | 1.092301 |
| C37 | H55 | 1.097393 |
| C37 | H57 | 1.094408 |
| C38 | H46 | 1.096823 |
| C38 | H48 | 1.089756 |
| C38 | H47 | 1.093958 |
| C39 | H49 | 1.098065 |
| C39 | H51 | 1.092455 |
| C39 | H50 | 1.089946 |
| C40 | H53 | 1.092557 |
| C40 | H52 | 1.097423 |
| C40 | H54 | 1.092984 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.16599971954383 | Eh |
| Nuclear Repulsion | 5763.61099776173069 | Eh |
| Electronic Energy | -8016.77699748127452 | Eh |
| One Electron Energy | -14623.78274180373046 | Eh |
| Two Electron Energy | 6607.00574432245594 | Eh |
| Potential Energy | -4427.82106145841317 | Eh |
| Kinetic Energy | 2174.65506173886979 | Eh |
| Virial Ratio | 2.03610270859136 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.599486764 | 38.775175693 | 4.175688929 |
| y | -39.141245615 | 41.389994633 | 2.248749018 |
| z | 6.732663785 | -5.638683429 | 1.093980356 |
| μ [Debye] | 12.371545593 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.16599972 | Eh |
| Dispersion correction | -0.04076001 | Eh |
| Final Single Point Energy | -2253.17233293 | Eh |
| Nuclear Repulsion | 5763.61099776 | Eh |
| Zero point vibrational energy | 0.46184257 | Eh |
| Total enthalpy | -2252.67029203 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06456934 | Eh |
| Rotational entropy | 0.01794636 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10409391 | Eh |
| Final Gibbs free energy | -2252.77434828 | Eh |
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