GENERAL INFO
| Title: | CpS_RhHR_re-i2_sC34H40_17ts_ircr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485632 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H23BF9Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C32 | 1.503128 |
| C1 | C4 | 1.367409 |
| C1 | C2 | 1.462929 |
| C2 | C11 | 1.371330 |
| C2 | C3 | 1.425027 |
| C3 | C12 | 1.368677 |
| C3 | B19 | 1.594223 |
| C4 | B19 | 1.537203 |
| C4 | C31 | 1.506389 |
| C5 | C7 | 1.413338 |
| C5 | C6 | 1.447049 |
| C5 | C36 | 1.483623 |
| C6 | C37 | 1.492848 |
| C6 | C8 | 1.455698 |
| C6 | Rh10 | 2.149520 |
| C7 | C9 | 1.445653 |
| C7 | C38 | 1.493178 |
| C8 | C40 | 1.493994 |
| C8 | Rh10 | 2.157960 |
| C8 | C9 | 1.423611 |
| C9 | C39 | 1.494224 |
| C9 | Rh10 | 2.277383 |
| Rh10 | C35 | 2.070003 |
| Rh10 | H41 | 1.552273 |
| Rh10 | C34 | 2.352536 |
| Rh10 | H57 | 1.929225 |
| C11 | F15 | 1.344319 |
| C11 | C14 | 1.406296 |
| C12 | F18 | 1.342308 |
| C12 | C13 | 1.410142 |
| C13 | C14 | 1.380277 |
| C13 | F17 | 1.335694 |
| C14 | F16 | 1.334300 |
| B19 | C20 | 1.557397 |
| C20 | C21 | 1.399375 |
| C20 | C22 | 1.399065 |
| C21 | C23 | 1.387486 |
| C21 | F27 | 1.338321 |
| C22 | F26 | 1.343028 |
| C22 | C24 | 1.385616 |
| C23 | C25 | 1.390027 |
| C23 | F28 | 1.334717 |
| C24 | F30 | 1.335627 |
| C24 | C25 | 1.391043 |
| C25 | F29 | 1.330528 |
| C31 | H63 | 1.090570 |
| C31 | C33 | 1.563072 |
| C31 | C35 | 1.565371 |
| C32 | C34 | 1.560414 |
| C32 | C33 | 1.559646 |
| C32 | H58 | 1.091556 |
| C33 | H59 | 1.096803 |
| C33 | H60 | 1.095999 |
| C34 | H57 | 1.155519 |
| C34 | H61 | 1.093931 |
| C34 | C35 | 1.529257 |
| C35 | H62 | 1.090105 |
| C36 | H44 | 1.096540 |
| C36 | H42 | 1.102783 |
| C36 | H43 | 1.091771 |
| C37 | H54 | 1.099496 |
| C37 | H55 | 1.092494 |
| C37 | H56 | 1.093114 |
| C38 | H45 | 1.097859 |
| C38 | H47 | 1.095214 |
| C38 | H46 | 1.092139 |
| C39 | H50 | 1.092904 |
| C39 | H49 | 1.094100 |
| C39 | H48 | 1.099005 |
| C40 | H53 | 1.092177 |
| C40 | H51 | 1.098159 |
| C40 | H52 | 1.092478 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.66875761447136 | Eh |
| Nuclear Repulsion | 5337.62299962679390 | Eh |
| Electronic Energy | -7490.29175724126526 | Eh |
| One Electron Energy | -13630.58549597705678 | Eh |
| Two Electron Energy | 6140.29373873579152 | Eh |
| Potential Energy | -4227.35812051473295 | Eh |
| Kinetic Energy | 2074.68936290026159 | Eh |
| Virial Ratio | 2.03758605799434 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.700325500 | 62.503046580 | 0.802721080 |
| y | -29.342764320 | 29.615220059 | 0.272455739 |
| z | -97.740507259 | 98.706170425 | 0.965663166 |
| μ [Debye] | 3.266085426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.66875761 | Eh |
| Dispersion correction | -0.03878681 | Eh |
| Final Single Point Energy | -2152.68075291 | Eh |
| Nuclear Repulsion | 5337.62299963 | Eh |
| Zero point vibrational energy | 0.44920104 | Eh |
| Total enthalpy | -2152.19268465 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06225528 | Eh |
| Rotational entropy | 0.01803092 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10182187 | Eh |
| Final Gibbs free energy | -2152.29450652 | Eh |
Report data
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