GENERAL INFO
| Title: | CpS_RhHR_H2e_sH40H56_27ts_ircf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485620 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H23BF9Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.476515 |
| C1 | C32 | 1.554291 |
| C1 | C4 | 1.443426 |
| C1 | Rh10 | 2.187895 |
| C2 | C11 | 1.377601 |
| C2 | C3 | 1.428390 |
| C3 | C12 | 1.380740 |
| C3 | B19 | 1.576867 |
| C4 | C31 | 1.550220 |
| C4 | B19 | 1.530556 |
| C4 | Rh10 | 2.173610 |
| C5 | C7 | 1.426919 |
| C5 | C6 | 1.435078 |
| C5 | C36 | 1.492737 |
| C6 | Rh10 | 2.277509 |
| C6 | C37 | 1.492933 |
| C6 | C8 | 1.439561 |
| C7 | C38 | 1.489453 |
| C7 | C9 | 1.432865 |
| C8 | C9 | 1.442905 |
| C8 | C40 | 1.494652 |
| C8 | Rh10 | 2.180045 |
| C9 | C39 | 1.493502 |
| C9 | Rh10 | 2.245087 |
| Rh10 | H41 | 1.542012 |
| Rh10 | H57 | 1.536005 |
| C11 | F15 | 1.348618 |
| C11 | C14 | 1.397786 |
| C12 | C13 | 1.398368 |
| C12 | F18 | 1.346004 |
| C13 | C14 | 1.386950 |
| C13 | F17 | 1.338851 |
| C14 | F16 | 1.336145 |
| B19 | C20 | 1.566994 |
| C20 | C22 | 1.395594 |
| C20 | C21 | 1.397131 |
| C21 | C23 | 1.387876 |
| C21 | F27 | 1.341320 |
| C22 | F26 | 1.343561 |
| C22 | C24 | 1.387563 |
| C23 | F28 | 1.336010 |
| C23 | C25 | 1.389434 |
| C24 | C25 | 1.389568 |
| C24 | F30 | 1.337677 |
| C25 | F29 | 1.332883 |
| C31 | C35 | 1.519232 |
| C31 | H63 | 1.091862 |
| C31 | C33 | 1.564589 |
| C32 | H58 | 1.090631 |
| C32 | C34 | 1.517854 |
| C32 | C33 | 1.566296 |
| C33 | H60 | 1.096648 |
| C33 | H59 | 1.094860 |
| C34 | H61 | 1.084339 |
| C34 | C35 | 1.336015 |
| C35 | H62 | 1.084377 |
| C36 | H42 | 1.098359 |
| C36 | H43 | 1.093819 |
| C36 | H44 | 1.091043 |
| C37 | H54 | 1.098599 |
| C37 | H56 | 1.091344 |
| C37 | H55 | 1.092300 |
| C38 | H45 | 1.098299 |
| C38 | H46 | 1.091355 |
| C38 | H47 | 1.093798 |
| C39 | H50 | 1.092064 |
| C39 | H49 | 1.093113 |
| C39 | H48 | 1.098312 |
| C40 | H53 | 1.092481 |
| C40 | H52 | 1.092428 |
| C40 | H51 | 1.097966 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.68835581451731 | Eh |
| Nuclear Repulsion | 5464.32273234406057 | Eh |
| Electronic Energy | -7617.01108815857788 | Eh |
| One Electron Energy | -13883.85980808100430 | Eh |
| Two Electron Energy | 6266.84871992242643 | Eh |
| Potential Energy | -4227.20617606469750 | Eh |
| Kinetic Energy | 2074.51782025018019 | Eh |
| Virial Ratio | 2.03768130348232 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.744022001 | 42.789838785 | 2.045816784 |
| y | -10.883060638 | 11.432377119 | 0.549316481 |
| z | -48.869188076 | 49.804908761 | 0.935720685 |
| μ [Debye] | 5.886163258 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.68835581 | Eh |
| Dispersion correction | -0.04045997 | Eh |
| Final Single Point Energy | -2152.69980063 | Eh |
| Nuclear Repulsion | 5464.32273234 | Eh |
| Zero point vibrational energy | 0.44750026 | Eh |
| Total enthalpy | -2152.21342074 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06233949 | Eh |
| Rotational entropy | 0.01785477 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10172994 | Eh |
| Final Gibbs free energy | -2152.31515068 | Eh |
Report data
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