GENERAL INFO
| Title: | CpS_RhIII_RAr_sC0C1_20ts_ircr_sRh9H40_34ts_ircr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485612 |
| 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 | C2 | 1.512426 |
| C1 | C32 | 1.593129 |
| C1 | C4 | 1.574207 |
| C1 | H57 | 1.095751 |
| C2 | C11 | 1.412256 |
| C2 | C3 | 1.451118 |
| C2 | Rh10 | 2.222071 |
| C3 | C12 | 1.417003 |
| C3 | B19 | 1.545506 |
| C3 | Rh10 | 2.213878 |
| C4 | B19 | 1.632346 |
| C4 | C31 | 1.604353 |
| C4 | H41 | 1.098082 |
| C5 | C36 | 1.491561 |
| C5 | C6 | 1.418661 |
| C5 | Rh10 | 2.213024 |
| C5 | C7 | 1.451129 |
| C6 | Rh10 | 2.207045 |
| C6 | C37 | 1.491036 |
| C6 | C8 | 1.474561 |
| C7 | C9 | 1.465552 |
| C7 | C38 | 1.488520 |
| C7 | Rh10 | 2.120892 |
| C8 | C9 | 1.400279 |
| C8 | C40 | 1.492135 |
| C8 | Rh10 | 2.276279 |
| C9 | C39 | 1.489150 |
| C9 | Rh10 | 2.278248 |
| Rh10 | B19 | 2.182893 |
| C11 | F15 | 1.346783 |
| C11 | C14 | 1.367330 |
| C12 | C13 | 1.366954 |
| C12 | F18 | 1.345203 |
| C13 | F17 | 1.341246 |
| C13 | C14 | 1.419684 |
| C14 | F16 | 1.340225 |
| B19 | C20 | 1.571943 |
| C20 | C21 | 1.395748 |
| C20 | C22 | 1.393149 |
| C21 | C23 | 1.389210 |
| C21 | F27 | 1.343678 |
| C22 | C24 | 1.386582 |
| C22 | F26 | 1.350417 |
| C23 | F28 | 1.337666 |
| C23 | C25 | 1.389314 |
| C24 | F30 | 1.339925 |
| C24 | C25 | 1.389700 |
| C25 | F29 | 1.335277 |
| C31 | C35 | 1.507367 |
| C31 | H63 | 1.091395 |
| C31 | C33 | 1.537772 |
| C32 | C34 | 1.507797 |
| C32 | H58 | 1.092156 |
| C32 | C33 | 1.539825 |
| C33 | H59 | 1.093947 |
| C33 | H60 | 1.092988 |
| C34 | H61 | 1.084823 |
| C34 | C35 | 1.342364 |
| C35 | H62 | 1.085192 |
| C36 | H42 | 1.098195 |
| C36 | H43 | 1.091679 |
| C36 | H44 | 1.094307 |
| C37 | H55 | 1.094908 |
| C37 | H54 | 1.098144 |
| C37 | H56 | 1.090332 |
| C38 | H45 | 1.098741 |
| C38 | H47 | 1.093109 |
| C38 | H46 | 1.092911 |
| C39 | H50 | 1.092394 |
| C39 | H48 | 1.097586 |
| C39 | H49 | 1.096539 |
| C40 | H53 | 1.094198 |
| C40 | H51 | 1.098201 |
| C40 | H52 | 1.092510 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.70658382403690 | Eh |
| Nuclear Repulsion | 5488.45871083348447 | Eh |
| Electronic Energy | -7641.16529465752137 | Eh |
| One Electron Energy | -13933.26421659140397 | Eh |
| Two Electron Energy | 6292.09892193388259 | Eh |
| Potential Energy | -4227.45736677473906 | Eh |
| Kinetic Energy | 2074.75078295070261 | Eh |
| Virial Ratio | 2.03757357342093 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.788940312 | 38.158403845 | 2.369463533 |
| y | -24.552058299 | 25.086429119 | 0.534370820 |
| z | 2.048072600 | -1.106079679 | 0.941992920 |
| μ [Debye] | 6.621986411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.70658382 | Eh |
| Dispersion correction | -0.04014757 | Eh |
| Final Single Point Energy | -2152.74052054 | Eh |
| Nuclear Repulsion | 5488.45871083 | Eh |
| Zero point vibrational energy | 0.45324136 | Eh |
| Total enthalpy | -2152.24851327 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06213639 | Eh |
| Rotational entropy | 0.01777015 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10144222 | Eh |
| Final Gibbs free energy | -2152.3499555 | Eh |
Report data
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