GENERAL INFO
| Title: | CpS_RhH2e2_alt_sC34H40_12ts_ircf_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485629 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H23BF9Rh |
| Calculation type: | Single point |
| Method: | DFT ( r2scan0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.465161 |
| C1 | C32 | 1.492925 |
| C1 | C4 | 1.369038 |
| C2 | C11 | 1.369407 |
| C2 | C3 | 1.427768 |
| C3 | C12 | 1.367988 |
| C3 | B19 | 1.594584 |
| C4 | C31 | 1.510442 |
| C4 | B19 | 1.525400 |
| C5 | C7 | 1.404405 |
| C5 | C36 | 1.491658 |
| C5 | C6 | 1.459474 |
| C6 | Rh10 | 2.285644 |
| C6 | C37 | 1.493846 |
| C6 | C8 | 1.410632 |
| C7 | Rh10 | 2.321455 |
| C7 | C9 | 1.457168 |
| C7 | C38 | 1.491014 |
| C8 | Rh10 | 2.203100 |
| C8 | C9 | 1.458657 |
| C8 | C40 | 1.493874 |
| C9 | Rh10 | 2.113622 |
| C9 | C39 | 1.493330 |
| Rh10 | H57 | 1.558314 |
| Rh10 | C34 | 2.062558 |
| Rh10 | C35 | 2.369407 |
| C11 | F15 | 1.341309 |
| C11 | C14 | 1.409685 |
| C12 | C13 | 1.413387 |
| C12 | F18 | 1.340069 |
| C13 | F17 | 1.334270 |
| C13 | C14 | 1.377501 |
| C14 | F16 | 1.333104 |
| B19 | C20 | 1.554502 |
| C20 | C22 | 1.397162 |
| C20 | C21 | 1.396372 |
| C21 | C23 | 1.387423 |
| C21 | F27 | 1.338801 |
| C22 | C24 | 1.385858 |
| C22 | F26 | 1.344801 |
| C23 | C25 | 1.390848 |
| C23 | F28 | 1.334470 |
| C24 | F30 | 1.335417 |
| C24 | C25 | 1.391173 |
| C25 | F29 | 1.330676 |
| C31 | C35 | 1.558898 |
| C31 | H63 | 1.092328 |
| C31 | C33 | 1.558673 |
| C32 | H58 | 1.090665 |
| C32 | C34 | 1.571633 |
| C32 | C33 | 1.566942 |
| C33 | H60 | 1.096010 |
| C33 | H59 | 1.096412 |
| C34 | H61 | 1.090456 |
| C34 | C35 | 1.532916 |
| C35 | H62 | 1.093725 |
| C35 | H41 | 1.148520 |
| C36 | H43 | 1.096852 |
| C36 | H42 | 1.098219 |
| C36 | H44 | 1.091029 |
| C37 | H56 | 1.094290 |
| C37 | H55 | 1.092622 |
| C37 | H54 | 1.098628 |
| C38 | H45 | 1.098206 |
| C38 | H46 | 1.091411 |
| C38 | H47 | 1.093721 |
| C39 | H49 | 1.093321 |
| C39 | H50 | 1.092364 |
| C39 | H48 | 1.099432 |
| C40 | H53 | 1.092900 |
| C40 | H52 | 1.092230 |
| C40 | H51 | 1.098303 |
Solvation input
| CPCM Dielectric | -0.01195416680960Eh |
Parameters: |
|
| Epsilon | 2.3741 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| Rh | 1.9500 |
| F | 1.7300 |
| B | 1.9200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.53385734725543 | Eh |
| Nuclear Repulsion | 5307.40733571549299 | Eh |
| Electronic Energy | -7459.92153509707532 | Eh |
| One Electron Energy | -13569.43479166136240 | Eh |
| Two Electron Energy | 6109.51325656428708 | Eh |
| Potential Energy | -4225.96781553878645 | Eh |
| Kinetic Energy | 2073.43395819153102 | Eh |
| Virial Ratio | 2.03814922527106 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.145144575 | 52.700350589 | 0.555206014 |
| y | -13.784244725 | 13.722112838 | -0.062131887 |
| z | -101.100678293 | 101.912104678 | 0.811426385 |
| μ [Debye] | 2.504060484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.53385735 | Eh |
| Dispersion correction | -0.04109263 | Eh |
| Final Single Point Energy | -2152.57494998 | Eh |
| CPCM Dielectric | -0.01195417 | Eh |
| Nuclear Repulsion | 5307.40733572 | Eh |
Report data
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