GENERAL INFO
| Title: | CpS_RhH2e2_alt_sC34H40_12ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485624 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H23BF9Rh |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.66199954336844 | Eh |
| Nuclear Repulsion | 5319.29658297293099 | Eh |
| Electronic Energy | -7471.95858251629943 | Eh |
| One Electron Energy | -13593.45832359210362 | Eh |
| Two Electron Energy | 6121.49974107580420 | Eh |
| Potential Energy | -4227.16753345084726 | Eh |
| Kinetic Energy | 2074.50553390747928 | Eh |
| Virial Ratio | 2.03767474434675 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.240071705 | 49.666856214 | 0.426784510 |
| y | -6.752536869 | 6.931082980 | 0.178546110 |
| z | -105.206295326 | 106.223065004 | 1.016769678 |
| μ [Debye] | 2.839365068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.66199954 | Eh |
| Dispersion correction | -0.03881741 | Eh |
| Final Single Point Energy | -2152.66891747 | Eh |
| Nuclear Repulsion | 5319.29658297 | Eh |
| Zero point vibrational energy | 0.44621222 | Eh |
| Total enthalpy | -2152.18416538 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06159049 | Eh |
| Rotational entropy | 0.01803245 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10115862 | Eh |
| Final Gibbs free energy | -2152.285324 | Eh |
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