GENERAL INFO
| Title: | CpSRhRF_HDF_e-b-s |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485596 |
| 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 | C32 | 1.557979 |
| C1 | Rh10 | 2.119079 |
| C1 | H58 | 1.095787 |
| C1 | C4 | 1.552290 |
| C2 | H59 | 1.139077 |
| C2 | C3 | 1.413695 |
| C2 | C11 | 1.386951 |
| C2 | Rh10 | 2.356342 |
| C3 | B19 | 1.630707 |
| C3 | C12 | 1.385914 |
| C4 | B19 | 1.634055 |
| C4 | H42 | 1.098363 |
| C4 | C31 | 1.570977 |
| C5 | C7 | 1.395470 |
| C5 | Rh10 | 2.281328 |
| C5 | C6 | 1.476649 |
| C5 | C36 | 1.488831 |
| C6 | Rh10 | 2.123357 |
| C6 | C37 | 1.489970 |
| C6 | C8 | 1.433712 |
| C7 | C38 | 1.491102 |
| C7 | C9 | 1.470167 |
| C7 | Rh10 | 2.327900 |
| C8 | C40 | 1.488926 |
| C8 | C9 | 1.439021 |
| C8 | Rh10 | 2.164552 |
| C9 | C39 | 1.490922 |
| C9 | Rh10 | 2.158739 |
| Rh10 | F41 | 2.141952 |
| Rh10 | H59 | 1.836042 |
| C11 | F15 | 1.349132 |
| C11 | C14 | 1.385209 |
| C12 | F18 | 1.344760 |
| C12 | C13 | 1.395473 |
| C13 | F17 | 1.333639 |
| C13 | C14 | 1.388143 |
| C14 | F16 | 1.336376 |
| B19 | C20 | 1.624816 |
| B19 | F41 | 1.545458 |
| C20 | C21 | 1.390403 |
| C20 | C22 | 1.395177 |
| C21 | F27 | 1.349452 |
| C21 | C23 | 1.391372 |
| C22 | F26 | 1.349255 |
| C22 | C24 | 1.386535 |
| C23 | C25 | 1.386188 |
| C23 | F28 | 1.339841 |
| C24 | F30 | 1.340030 |
| C24 | C25 | 1.388810 |
| C25 | F29 | 1.336368 |
| C31 | C33 | 1.541038 |
| C31 | H65 | 1.090794 |
| C31 | C35 | 1.523031 |
| C32 | C34 | 1.528298 |
| C32 | H60 | 1.093607 |
| C32 | C33 | 1.542440 |
| C33 | H61 | 1.094250 |
| C33 | H62 | 1.090745 |
| C34 | H63 | 1.085155 |
| C34 | C35 | 1.338782 |
| C35 | H64 | 1.084874 |
| C36 | H45 | 1.091359 |
| C36 | H44 | 1.095945 |
| C36 | H43 | 1.097067 |
| C37 | H56 | 1.092522 |
| C37 | H55 | 1.098043 |
| C37 | H57 | 1.093714 |
| C38 | H46 | 1.097968 |
| C38 | H48 | 1.091556 |
| C38 | H47 | 1.092426 |
| C39 | H49 | 1.098452 |
| C39 | H51 | 1.092813 |
| C39 | H50 | 1.091193 |
| C40 | H53 | 1.092107 |
| C40 | H52 | 1.097597 |
| C40 | H54 | 1.093040 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.17714633028572 | Eh |
| Nuclear Repulsion | 5759.01960850802152 | Eh |
| Electronic Energy | -8012.19675483830724 | Eh |
| One Electron Energy | -14614.46000602036474 | Eh |
| Two Electron Energy | 6602.26325118205750 | Eh |
| Potential Energy | -4428.01554615090754 | Eh |
| Kinetic Energy | 2174.83839982062136 | Eh |
| Virial Ratio | 2.03602049077123 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.432673930 | 43.991855893 | 3.559181963 |
| y | -34.332406827 | 36.865485704 | 2.533078877 |
| z | 8.088041564 | -7.290180696 | 0.797860869 |
| μ [Debye] | 11.287657245 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.17714633 | Eh |
| Dispersion correction | -0.03992664 | Eh |
| Final Single Point Energy | -2253.18763319 | Eh |
| Nuclear Repulsion | 5759.01960851 | Eh |
| Zero point vibrational energy | 0.46585442 | Eh |
| Total enthalpy | -2252.68148084 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0648154 | Eh |
| Rotational entropy | 0.01796477 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10435838 | Eh |
| Final Gibbs free energy | -2252.78583922 | Eh |
Report data
This HTML file
