GENERAL INFO
| Title: | CpSRhH_BF_MIts_i1_sC34H60_13ts_ircr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485642 |
| 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 | C4 | 1.416014 |
| C1 | C2 | 1.457668 |
| C1 | C32 | 1.526768 |
| C1 | Rh10 | 2.262116 |
| C2 | C11 | 1.385673 |
| C2 | C3 | 1.414229 |
| C3 | B19 | 1.649777 |
| C3 | C12 | 1.375799 |
| C4 | B19 | 1.648889 |
| C4 | C31 | 1.544808 |
| C4 | Rh10 | 2.213622 |
| C5 | C7 | 1.434396 |
| C5 | Rh10 | 2.227880 |
| C5 | C36 | 1.492271 |
| C5 | C6 | 1.444971 |
| C6 | Rh10 | 2.221288 |
| C6 | C37 | 1.492703 |
| C6 | C8 | 1.438225 |
| C7 | C9 | 1.439876 |
| C7 | C38 | 1.487954 |
| C7 | Rh10 | 2.266982 |
| C8 | C9 | 1.432320 |
| C8 | C40 | 1.491957 |
| C8 | Rh10 | 2.270742 |
| C9 | C39 | 1.491488 |
| C9 | Rh10 | 2.306145 |
| Rh10 | H61 | 1.556955 |
| Rh10 | C34 | 2.200208 |
| Rh10 | C35 | 2.177141 |
| C11 | F15 | 1.351932 |
| C11 | C14 | 1.389541 |
| C12 | C13 | 1.395661 |
| C12 | F18 | 1.344629 |
| C13 | F17 | 1.337520 |
| C13 | C14 | 1.392713 |
| C14 | F16 | 1.339032 |
| B19 | F63 | 1.421390 |
| B19 | C20 | 1.636931 |
| C20 | C22 | 1.393826 |
| C20 | C21 | 1.390189 |
| C21 | C23 | 1.391358 |
| C21 | F27 | 1.348790 |
| C22 | C24 | 1.387455 |
| C22 | F26 | 1.350290 |
| C23 | C25 | 1.387149 |
| C23 | F28 | 1.339990 |
| C24 | C25 | 1.388971 |
| C24 | F30 | 1.340770 |
| C25 | F29 | 1.337010 |
| C31 | C35 | 1.543368 |
| C31 | H59 | 1.089345 |
| C31 | C33 | 1.550135 |
| C32 | H56 | 1.089036 |
| C32 | C34 | 1.535431 |
| C32 | C33 | 1.550857 |
| C33 | H58 | 1.096348 |
| C33 | H57 | 1.097355 |
| C34 | H60 | 1.083993 |
| C34 | C35 | 1.405922 |
| C35 | H62 | 1.083749 |
| C36 | H43 | 1.092201 |
| C36 | H41 | 1.097695 |
| C36 | H42 | 1.092058 |
| C37 | H54 | 1.093401 |
| C37 | H53 | 1.097870 |
| C37 | H55 | 1.092278 |
| C38 | H45 | 1.093243 |
| C38 | H44 | 1.098127 |
| C38 | H46 | 1.091938 |
| C39 | H47 | 1.097973 |
| C39 | H49 | 1.092606 |
| C39 | H48 | 1.091681 |
| C40 | H50 | 1.097519 |
| C40 | H51 | 1.092580 |
| C40 | H52 | 1.094104 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2252.01564727254663 | Eh |
| Nuclear Repulsion | 5737.93208235242219 | Eh |
| Electronic Energy | -7989.94772962496882 | Eh |
| One Electron Energy | -14570.82730390967117 | Eh |
| Two Electron Energy | 6580.87957428470236 | Eh |
| Potential Energy | -4425.54730512731658 | Eh |
| Kinetic Energy | 2173.53165785477040 | Eh |
| Virial Ratio | 2.03610896999551 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.971630611 | 32.826451408 | 1.854820797 |
| y | 14.738496019 | -14.214263802 | 0.524232218 |
| z | -59.964971762 | 64.723345747 | 4.758373985 |
| μ [Debye] | 13.049429183 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2252.01564727 | Eh |
| Dispersion correction | -0.04040283 | Eh |
| Final Single Point Energy | -2252.02628663 | Eh |
| Nuclear Repulsion | 5737.93208235 | Eh |
| Zero point vibrational energy | 0.44201936 | Eh |
| Total enthalpy | -2251.54489574 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0628558 | Eh |
| Rotational entropy | 0.01794263 | Eh |
| Translational entropy | 0.02157398 | Eh |
| Final entropy | 0.10237241 | Eh |
| Final Gibbs free energy | -2251.64726815 | Eh |
Report data
This HTML file
