GENERAL INFO
| Title: | CpSRhArF_BF_exo_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485582 |
| 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 | 1.561151 |
| C1 | H59 | 1.098911 |
| C1 | H60 | 1.091734 |
| C1 | C32 | 1.564958 |
| C2 | C3 | 1.414402 |
| C2 | C11 | 1.381080 |
| C2 | Rh10 | 2.031458 |
| C3 | B19 | 1.622503 |
| C3 | C12 | 1.380767 |
| C4 | C31 | 1.579602 |
| C4 | H58 | 1.100082 |
| C4 | B19 | 1.610062 |
| C5 | Rh10 | 2.241097 |
| C5 | C7 | 1.461778 |
| C5 | C6 | 1.415853 |
| C5 | C36 | 1.485943 |
| C6 | Rh10 | 2.288040 |
| C6 | C37 | 1.491188 |
| C6 | C8 | 1.442437 |
| C7 | Rh10 | 2.138346 |
| C7 | C38 | 1.490909 |
| C7 | C9 | 1.439540 |
| C8 | Rh10 | 2.134655 |
| C8 | C40 | 1.486145 |
| C8 | C9 | 1.452036 |
| C9 | Rh10 | 2.134894 |
| C9 | C39 | 1.491800 |
| C11 | F15 | 1.356788 |
| C11 | C14 | 1.390486 |
| C12 | C13 | 1.394692 |
| C12 | F18 | 1.349219 |
| C13 | C14 | 1.385489 |
| C13 | F17 | 1.338202 |
| C14 | F16 | 1.341303 |
| B19 | C20 | 1.682090 |
| B19 | F41 | 1.524054 |
| C20 | C21 | 1.407062 |
| C20 | C22 | 1.407782 |
| C21 | F27 | 1.337127 |
| C21 | C23 | 1.389571 |
| C22 | F26 | 1.341800 |
| C22 | C24 | 1.384806 |
| C23 | F28 | 1.337257 |
| C23 | C25 | 1.387916 |
| C24 | C25 | 1.388679 |
| C24 | F30 | 1.341826 |
| C25 | F29 | 1.332496 |
| C31 | H57 | 1.090786 |
| C31 | C35 | 1.518196 |
| C31 | C33 | 1.543123 |
| C32 | H61 | 1.093034 |
| C32 | C33 | 1.539654 |
| C32 | C34 | 1.515233 |
| C33 | H64 | 1.095280 |
| C33 | H65 | 1.094868 |
| C34 | H62 | 1.084943 |
| C34 | C35 | 1.338620 |
| C35 | H63 | 1.085442 |
| C36 | H43 | 1.094672 |
| C36 | H42 | 1.090946 |
| C36 | H44 | 1.098046 |
| C37 | H55 | 1.092751 |
| C37 | H54 | 1.097604 |
| C37 | H56 | 1.091760 |
| C38 | H47 | 1.088495 |
| C38 | H46 | 1.093529 |
| C38 | H45 | 1.098422 |
| C39 | H49 | 1.088778 |
| C39 | H48 | 1.097242 |
| C39 | H50 | 1.093330 |
| C40 | H51 | 1.098466 |
| C40 | H52 | 1.091985 |
| C40 | H53 | 1.093129 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.16749253785201 | Eh |
| Nuclear Repulsion | 5893.83499550946999 | Eh |
| Electronic Energy | -8147.00248804732200 | Eh |
| One Electron Energy | -14883.50200944427343 | Eh |
| Two Electron Energy | 6736.49952139695142 | Eh |
| Potential Energy | -4428.86127570527606 | Eh |
| Kinetic Energy | 2175.69378316742450 | Eh |
| Virial Ratio | 2.03560873775980 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.907421504 | 36.606518005 | 3.699096501 |
| y | -68.680519266 | 70.278079926 | 1.597560660 |
| z | -5.092911072 | 5.800747141 | 0.707836069 |
| μ [Debye] | 10.398578217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.16749254 | Eh |
| Dispersion correction | -0.04125927 | Eh |
| Final Single Point Energy | -2253.20051355 | Eh |
| Nuclear Repulsion | 5893.83499551 | Eh |
| Zero point vibrational energy | 0.46702648 | Eh |
| Total enthalpy | -2252.69319463 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06456155 | Eh |
| Rotational entropy | 0.01782075 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10396051 | Eh |
| Final Gibbs free energy | -2252.79715515 | Eh |
Report data
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