GENERAL INFO
| Title: | CpS_RhHR_re_sC33H56_18ts_ircr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485636 |
| 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 | 1.433956 |
| C1 | C32 | 1.511520 |
| C1 | C4 | 1.429279 |
| C1 | Rh10 | 2.225124 |
| C2 | C11 | 1.414693 |
| C2 | C3 | 1.465992 |
| C2 | Rh10 | 2.226439 |
| C3 | C12 | 1.415759 |
| C3 | B19 | 1.565954 |
| C3 | Rh10 | 2.225259 |
| C4 | B19 | 1.529268 |
| C4 | C31 | 1.518171 |
| C4 | Rh10 | 2.266251 |
| C5 | Rh10 | 2.212232 |
| C5 | C36 | 1.492921 |
| C5 | C6 | 1.434278 |
| C5 | C7 | 1.438664 |
| C6 | Rh10 | 2.231662 |
| C6 | C37 | 1.491681 |
| C6 | C8 | 1.448065 |
| C7 | Rh10 | 2.188588 |
| C7 | C38 | 1.489944 |
| C7 | C9 | 1.444928 |
| C8 | Rh10 | 2.265617 |
| C8 | C40 | 1.492105 |
| C8 | C9 | 1.425030 |
| C9 | Rh10 | 2.237782 |
| C9 | C39 | 1.491857 |
| Rh10 | B19 | 2.294166 |
| C11 | F15 | 1.345102 |
| C11 | C14 | 1.364833 |
| C12 | F18 | 1.344922 |
| C12 | C13 | 1.366392 |
| C13 | C14 | 1.423626 |
| C13 | F17 | 1.340770 |
| C14 | F16 | 1.338505 |
| B19 | C20 | 1.568185 |
| C20 | C22 | 1.393159 |
| C20 | C21 | 1.395149 |
| C21 | C23 | 1.389113 |
| C21 | F27 | 1.342413 |
| C22 | F26 | 1.349446 |
| C22 | C24 | 1.386871 |
| C23 | C25 | 1.389113 |
| C23 | F28 | 1.337570 |
| C24 | F30 | 1.339826 |
| C24 | C25 | 1.389528 |
| C25 | F29 | 1.335284 |
| C31 | C35 | 1.551631 |
| C31 | H63 | 1.091985 |
| C31 | C33 | 1.556851 |
| C32 | H58 | 1.091590 |
| C32 | C34 | 1.546393 |
| C32 | C33 | 1.557830 |
| C33 | H60 | 1.094520 |
| C33 | H59 | 1.097109 |
| C34 | H61 | 1.095551 |
| C34 | C35 | 1.558913 |
| C34 | H57 | 1.091143 |
| C35 | H62 | 1.095536 |
| C35 | H41 | 1.091909 |
| C36 | H43 | 1.092731 |
| C36 | H42 | 1.098053 |
| C36 | H44 | 1.093244 |
| C37 | H54 | 1.098530 |
| C37 | H56 | 1.090003 |
| C37 | H55 | 1.092227 |
| C38 | H45 | 1.097925 |
| C38 | H47 | 1.094301 |
| C38 | H46 | 1.092545 |
| C39 | H48 | 1.097933 |
| C39 | H50 | 1.092837 |
| C39 | H49 | 1.094913 |
| C40 | H52 | 1.092541 |
| C40 | H51 | 1.098786 |
| C40 | H53 | 1.092999 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.65706579131893 | Eh |
| Nuclear Repulsion | 5360.48232050238948 | Eh |
| Electronic Energy | -7513.13938629370841 | Eh |
| One Electron Energy | -13677.07039769591938 | Eh |
| Two Electron Energy | 6163.93101140221097 | Eh |
| Potential Energy | -4227.52444617162109 | Eh |
| Kinetic Energy | 2074.86738038030217 | Eh |
| Virial Ratio | 2.03749140120790 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.688274365 | 10.564157198 | 1.875882833 |
| y | -26.034569255 | 26.604391140 | 0.569821885 |
| z | -0.176059450 | 2.115839975 | 1.939780526 |
| μ [Debye] | 7.010194958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.65706579 | Eh |
| Dispersion correction | -0.04032515 | Eh |
| Final Single Point Energy | -2152.79895905 | Eh |
| Nuclear Repulsion | 5360.4823205 | Eh |
| Zero point vibrational energy | 0.4558779 | Eh |
| Total enthalpy | -2152.30473876 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06110762 | Eh |
| Rotational entropy | 0.01775959 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10040289 | Eh |
| Final Gibbs free energy | -2152.40514164 | Eh |
Report data
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