GENERAL INFO
| Title: | CpSRhHR_i2_forRE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485664 |
| 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 | C4 | 1.432614 |
| C1 | C2 | 1.461865 |
| C1 | C32 | 1.531117 |
| C1 | Rh10 | 2.294831 |
| C2 | C11 | 1.376766 |
| C2 | C3 | 1.428927 |
| C3 | B19 | 1.595758 |
| C3 | C12 | 1.373752 |
| C4 | B19 | 1.526956 |
| C4 | C31 | 1.523447 |
| C4 | Rh10 | 2.144218 |
| C5 | C36 | 1.493916 |
| C5 | C6 | 1.434349 |
| C5 | C7 | 1.452153 |
| C5 | Rh10 | 2.191787 |
| C6 | C37 | 1.493034 |
| C6 | Rh10 | 2.287346 |
| C6 | C8 | 1.429213 |
| C7 | C38 | 1.491806 |
| C7 | Rh10 | 2.276662 |
| C7 | C9 | 1.421364 |
| C8 | C40 | 1.490577 |
| C8 | C9 | 1.438453 |
| C9 | C39 | 1.489562 |
| Rh10 | H63 | 1.542578 |
| Rh10 | C35 | 2.108293 |
| C11 | F15 | 1.348902 |
| C11 | C14 | 1.400063 |
| C12 | F18 | 1.346996 |
| C12 | C13 | 1.402111 |
| C13 | C14 | 1.385296 |
| C13 | F17 | 1.338156 |
| C14 | F16 | 1.337509 |
| B19 | C20 | 1.580739 |
| C20 | C22 | 1.393194 |
| C20 | C21 | 1.398197 |
| C21 | C23 | 1.387038 |
| C21 | F27 | 1.344503 |
| C22 | F26 | 1.346180 |
| C22 | C24 | 1.389824 |
| C23 | F28 | 1.336616 |
| C23 | C25 | 1.388726 |
| C24 | C25 | 1.387231 |
| C24 | F30 | 1.338702 |
| C25 | F29 | 1.334275 |
| C31 | H59 | 1.090701 |
| C31 | C33 | 1.542976 |
| C31 | C35 | 1.569545 |
| C32 | H56 | 1.091060 |
| C32 | C33 | 1.555754 |
| C32 | C34 | 1.542785 |
| C33 | H57 | 1.096136 |
| C33 | H58 | 1.095854 |
| C34 | H60 | 1.101439 |
| C34 | C35 | 1.534473 |
| C34 | H62 | 1.091577 |
| C35 | H61 | 1.091227 |
| C36 | H41 | 1.098029 |
| C36 | H42 | 1.093536 |
| C36 | H43 | 1.092307 |
| C37 | H54 | 1.092440 |
| C37 | H53 | 1.097692 |
| C37 | H55 | 1.094710 |
| C38 | H45 | 1.090918 |
| C38 | H44 | 1.098427 |
| C38 | H46 | 1.092978 |
| C39 | H49 | 1.092309 |
| C39 | H47 | 1.098464 |
| C39 | H48 | 1.092905 |
| C40 | H52 | 1.092828 |
| C40 | H50 | 1.098196 |
| C40 | H51 | 1.093454 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.71740305421736 | Eh |
| Nuclear Repulsion | 5387.20166561482802 | Eh |
| Electronic Energy | -7539.91906866904537 | Eh |
| One Electron Energy | -13730.15663414025948 | Eh |
| Two Electron Energy | 6190.23756547121411 | Eh |
| Potential Energy | -4227.23457331138889 | Eh |
| Kinetic Energy | 2074.51717025717107 | Eh |
| Virial Ratio | 2.03769563053911 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.805655978 | 10.466593458 | 1.660937480 |
| y | 36.584909171 | -37.903327108 | -1.318417937 |
| z | -29.366406680 | 31.478565006 | 2.112158326 |
| μ [Debye] | 7.607645135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.71740305 | Eh |
| Dispersion correction | -0.04053702 | Eh |
| Final Single Point Energy | -2152.73543638 | Eh |
| Nuclear Repulsion | 5387.20166561 | Eh |
| Zero point vibrational energy | 0.45172922 | Eh |
| Total enthalpy | -2152.24550498 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06086955 | Eh |
| Rotational entropy | 0.01784269 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10024792 | Eh |
| Final Gibbs free energy | -2152.3457529 | Eh |
Report data
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