GENERAL INFO
| Title: | CpSRhH_BF_MIts_i2_sRh9H61_75ts_ircr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485654 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H22BF10Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C32 | 1.538606 |
| C1 | C2 | 1.457143 |
| C1 | C4 | 1.412048 |
| C1 | Rh10 | 2.266467 |
| C2 | C11 | 1.384978 |
| C2 | C3 | 1.412351 |
| C3 | B19 | 1.641705 |
| C3 | C12 | 1.376392 |
| C4 | C31 | 1.530631 |
| C4 | B19 | 1.659454 |
| C4 | Rh10 | 2.281043 |
| C5 | C36 | 1.492045 |
| C5 | C6 | 1.431320 |
| C5 | C7 | 1.434848 |
| C5 | Rh10 | 2.226830 |
| C6 | C37 | 1.491119 |
| C6 | Rh10 | 2.229761 |
| C6 | C8 | 1.450613 |
| C7 | C38 | 1.488100 |
| C7 | Rh10 | 2.175265 |
| C7 | C9 | 1.467792 |
| C8 | C9 | 1.415219 |
| C8 | C40 | 1.493110 |
| C8 | Rh10 | 2.276773 |
| C9 | C39 | 1.484834 |
| C9 | Rh10 | 2.233623 |
| Rh10 | C35 | 2.074057 |
| Rh10 | C34 | 2.312551 |
| C11 | C14 | 1.388556 |
| C11 | F15 | 1.351238 |
| C12 | C13 | 1.394996 |
| C12 | F18 | 1.345989 |
| C13 | F17 | 1.338528 |
| C13 | C14 | 1.393544 |
| C14 | F16 | 1.339644 |
| B19 | C20 | 1.645258 |
| B19 | F63 | 1.413294 |
| C20 | C21 | 1.390782 |
| C20 | C22 | 1.394113 |
| C21 | F27 | 1.348623 |
| C21 | C23 | 1.391059 |
| C22 | C24 | 1.387937 |
| C22 | F26 | 1.349265 |
| C23 | F28 | 1.339849 |
| C23 | C25 | 1.387366 |
| C24 | F30 | 1.340368 |
| C24 | C25 | 1.388835 |
| C25 | F29 | 1.336718 |
| C31 | C33 | 1.547613 |
| C31 | C35 | 1.531821 |
| C31 | H59 | 1.089080 |
| C32 | H56 | 1.090549 |
| C32 | C33 | 1.545988 |
| C32 | C34 | 1.543711 |
| C33 | H58 | 1.095687 |
| C33 | H57 | 1.098076 |
| C34 | H60 | 1.096016 |
| C34 | C35 | 1.513936 |
| C34 | H62 | 1.163149 |
| C35 | H61 | 1.088016 |
| C36 | H41 | 1.097531 |
| C36 | H42 | 1.093609 |
| C36 | H43 | 1.092509 |
| C37 | H53 | 1.097811 |
| C37 | H55 | 1.093120 |
| C37 | H54 | 1.093070 |
| C38 | H45 | 1.092739 |
| C38 | H44 | 1.098812 |
| C38 | H46 | 1.090698 |
| C39 | H49 | 1.092718 |
| C39 | H47 | 1.098918 |
| C39 | H48 | 1.090997 |
| C40 | H50 | 1.097883 |
| C40 | H52 | 1.093042 |
| C40 | H51 | 1.093339 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2252.01476314431693 | Eh |
| Nuclear Repulsion | 5738.69991081573517 | Eh |
| Electronic Energy | -7990.71467396005210 | Eh |
| One Electron Energy | -14572.64133491143730 | Eh |
| Two Electron Energy | 6581.92666095138520 | Eh |
| Potential Energy | -4425.68205574753574 | Eh |
| Kinetic Energy | 2173.66729260321881 | Eh |
| Virial Ratio | 2.03604391104734 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.886144665 | 34.276844153 | 2.390699488 |
| y | 26.771701473 | -28.685949331 | -1.914247858 |
| z | -61.183141525 | 65.389067614 | 4.205926089 |
| μ [Debye] | 13.224582744 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2252.01476314 | Eh |
| Dispersion correction | -0.040309 | Eh |
| Final Single Point Energy | -2252.02390525 | Eh |
| Nuclear Repulsion | 5738.69991082 | Eh |
| Zero point vibrational energy | 0.44343913 | Eh |
| Total enthalpy | -2251.54089475 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06352024 | Eh |
| Rotational entropy | 0.01793089 | Eh |
| Translational entropy | 0.02157398 | Eh |
| Final entropy | 0.10302511 | Eh |
| Final Gibbs free energy | -2251.64391986 | Eh |
Report data
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