GENERAL INFO
| Title: | CpSRh_alkene_MI_H2_i2_sF62H64_93ts_ircr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485662 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.473127 |
| C1 | C32 | 1.540829 |
| C1 | C4 | 1.441813 |
| C1 | Rh10 | 2.234664 |
| C2 | C3 | 1.425109 |
| C2 | C11 | 1.377904 |
| C3 | B19 | 1.576746 |
| C3 | C12 | 1.378803 |
| C4 | C31 | 1.527465 |
| C4 | B19 | 1.547643 |
| C4 | Rh10 | 2.142913 |
| C5 | C6 | 1.432836 |
| C5 | Rh10 | 2.195849 |
| C5 | C36 | 1.493831 |
| C5 | C7 | 1.455651 |
| C6 | C8 | 1.425765 |
| C6 | Rh10 | 2.282120 |
| C6 | C37 | 1.492609 |
| C7 | Rh10 | 2.307059 |
| C7 | C38 | 1.494972 |
| C7 | C9 | 1.417356 |
| C8 | C40 | 1.490871 |
| C8 | C9 | 1.447676 |
| C8 | Rh10 | 2.347239 |
| C9 | C39 | 1.492816 |
| Rh10 | H64 | 1.563404 |
| Rh10 | C35 | 2.102898 |
| C11 | C14 | 1.398363 |
| C11 | F15 | 1.347680 |
| C12 | C13 | 1.398993 |
| C12 | F18 | 1.339031 |
| C13 | C14 | 1.387582 |
| C13 | F17 | 1.336799 |
| C14 | F16 | 1.335292 |
| B19 | C20 | 1.558482 |
| C20 | C22 | 1.398210 |
| C20 | C21 | 1.396932 |
| C21 | C23 | 1.387815 |
| C21 | F27 | 1.340565 |
| C22 | F26 | 1.340644 |
| C22 | C24 | 1.386091 |
| C23 | F28 | 1.336158 |
| C23 | C25 | 1.389253 |
| C24 | F30 | 1.336542 |
| C24 | C25 | 1.390326 |
| C25 | F29 | 1.331966 |
| C31 | H59 | 1.090515 |
| C31 | C33 | 1.544327 |
| C31 | C35 | 1.570021 |
| C32 | H56 | 1.091496 |
| C32 | C33 | 1.555413 |
| C32 | C34 | 1.538067 |
| C33 | H57 | 1.096725 |
| C33 | H58 | 1.096599 |
| C34 | H60 | 1.101602 |
| C34 | C35 | 1.532093 |
| C34 | H62 | 1.091660 |
| C35 | H61 | 1.090913 |
| C36 | H41 | 1.098323 |
| C36 | H42 | 1.093520 |
| C36 | H43 | 1.092329 |
| C37 | H55 | 1.094669 |
| C37 | H53 | 1.097774 |
| C37 | H54 | 1.092716 |
| C38 | H46 | 1.090665 |
| C38 | H44 | 1.098168 |
| C38 | H45 | 1.093149 |
| C39 | H48 | 1.092142 |
| C39 | H47 | 1.098042 |
| C39 | H49 | 1.094181 |
| C40 | H50 | 1.098574 |
| C40 | H52 | 1.092596 |
| C40 | H51 | 1.091732 |
| F63 | H65 | 0.951152 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.17768671939666 | Eh |
| Nuclear Repulsion | 5780.71061208558149 | Eh |
| Electronic Energy | -8033.88829880497815 | Eh |
| One Electron Energy | -14656.72896245901939 | Eh |
| Two Electron Energy | 6622.84066365404124 | Eh |
| Potential Energy | -4427.82250708528682 | Eh |
| Kinetic Energy | 2174.64482036589015 | Eh |
| Virial Ratio | 2.03611296227229 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.414910072 | 24.982583214 | 1.567673143 |
| y | 40.416110528 | -41.429188086 | -1.013077558 |
| z | -30.014620963 | 32.186327712 | 2.171706750 |
| μ [Debye] | 7.278706275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.17768672 | Eh |
| Dispersion correction | -0.04119222 | Eh |
| Final Single Point Energy | -2253.18710708 | Eh |
| Nuclear Repulsion | 5780.71061209 | Eh |
| Zero point vibrational energy | 0.46326976 | Eh |
| Total enthalpy | -2252.6833095 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06511968 | Eh |
| Rotational entropy | 0.01796037 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10465826 | Eh |
| Final Gibbs free energy | -2252.78796776 | Eh |
Report data
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