GENERAL INFO
| Title: | CpS_RhH2e2_alt_sC34H40_12ts_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485625 |
| 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 | 1.464628 |
| C1 | C32 | 1.499053 |
| C1 | C4 | 1.367628 |
| C2 | C11 | 1.370633 |
| C2 | C3 | 1.427161 |
| C3 | C12 | 1.368255 |
| C3 | B19 | 1.594624 |
| C4 | C31 | 1.512574 |
| C4 | B19 | 1.528022 |
| C5 | C7 | 1.420264 |
| C5 | C36 | 1.489650 |
| C5 | C6 | 1.440227 |
| C6 | Rh10 | 2.281238 |
| C6 | C37 | 1.494939 |
| C6 | C8 | 1.428309 |
| C7 | C9 | 1.439002 |
| C7 | C38 | 1.493635 |
| C8 | Rh10 | 2.202186 |
| C8 | C9 | 1.444425 |
| C8 | C40 | 1.495140 |
| C9 | Rh10 | 2.224442 |
| C9 | C39 | 1.495419 |
| Rh10 | H41 | 1.582154 |
| Rh10 | H57 | 1.547072 |
| Rh10 | C34 | 2.131149 |
| Rh10 | C35 | 2.162092 |
| C11 | F15 | 1.342122 |
| C11 | C14 | 1.408522 |
| C12 | F18 | 1.340354 |
| C12 | C13 | 1.412282 |
| C13 | F17 | 1.334457 |
| C13 | C14 | 1.378349 |
| C14 | F16 | 1.333526 |
| B19 | C20 | 1.553575 |
| C20 | C22 | 1.398282 |
| C20 | C21 | 1.397246 |
| C21 | C23 | 1.387258 |
| C21 | F27 | 1.338655 |
| C22 | C24 | 1.385946 |
| C22 | F26 | 1.342753 |
| C23 | C25 | 1.390893 |
| C23 | F28 | 1.334660 |
| C24 | F30 | 1.335454 |
| C24 | C25 | 1.391119 |
| C25 | F29 | 1.330559 |
| C31 | C33 | 1.569337 |
| C31 | C35 | 1.551335 |
| C31 | H63 | 1.091518 |
| C32 | C33 | 1.575181 |
| C32 | H58 | 1.090511 |
| C32 | C34 | 1.564098 |
| C33 | H59 | 1.096665 |
| C33 | H60 | 1.097045 |
| C34 | H61 | 1.086708 |
| C34 | C35 | 1.444933 |
| C35 | H62 | 1.088264 |
| C36 | H42 | 1.097696 |
| C36 | H43 | 1.099342 |
| C36 | H44 | 1.091061 |
| C37 | H55 | 1.092460 |
| C37 | H54 | 1.098618 |
| C37 | H56 | 1.093232 |
| C38 | H45 | 1.097642 |
| C38 | H46 | 1.091081 |
| C38 | H47 | 1.093830 |
| C39 | H49 | 1.093455 |
| C39 | H50 | 1.092710 |
| C39 | H48 | 1.099213 |
| C40 | H53 | 1.092790 |
| C40 | H52 | 1.092359 |
| C40 | H51 | 1.098288 |
Solvation input
| CPCM Dielectric | -0.01131191673670Eh |
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 | -2152.51504610651546 | Eh |
| Nuclear Repulsion | 5318.77045052262656 | Eh |
| Electronic Energy | -7471.26663314979487 | Eh |
| One Electron Energy | -13592.13544868874669 | Eh |
| Two Electron Energy | 6120.86881553895182 | Eh |
| Potential Energy | -4225.81177885365014 | Eh |
| Kinetic Energy | 2073.29673274713468 | Eh |
| Virial Ratio | 2.03820886422486 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.240071705 | 49.543402338 | 0.303330633 |
| y | -6.752536869 | 6.857210068 | 0.104673199 |
| z | -105.206295326 | 106.286664108 | 1.080368782 |
| μ [Debye] | 2.864644299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.51504611 | Eh |
| Dispersion correction | -0.04156655 | Eh |
| Final Single Point Energy | -2152.55661265 | Eh |
| CPCM Dielectric | -0.01131192 | Eh |
| Nuclear Repulsion | 5318.77045052 | Eh |
Report data
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