GENERAL INFO
| Title: | CpS_RhIII_RAr_sC0C1_20ts_ircr_sRh9H40_34ts_ircr_sC3H40_15ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485614 |
| 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 | 1.507902 |
| C1 | H57 | 1.100330 |
| C1 | C32 | 1.575664 |
| C1 | C4 | 1.559405 |
| C2 | C11 | 1.380080 |
| C2 | C3 | 1.416433 |
| C3 | C12 | 1.388541 |
| C3 | B19 | 1.582571 |
| C4 | B19 | 1.537943 |
| C4 | C31 | 1.537196 |
| C4 | Rh10 | 2.173264 |
| C5 | C7 | 1.403996 |
| C5 | Rh10 | 2.272963 |
| C5 | C6 | 1.464231 |
| C5 | C36 | 1.490352 |
| C6 | C37 | 1.488563 |
| C6 | C8 | 1.460226 |
| C6 | Rh10 | 2.136154 |
| C7 | C9 | 1.471881 |
| C7 | C38 | 1.489837 |
| C7 | Rh10 | 2.281685 |
| C8 | C40 | 1.492570 |
| C8 | Rh10 | 2.238487 |
| C8 | C9 | 1.403710 |
| C9 | C39 | 1.489811 |
| C9 | Rh10 | 2.256048 |
| Rh10 | H41 | 1.585818 |
| Rh10 | B19 | 2.261338 |
| C11 | F15 | 1.348568 |
| C11 | C14 | 1.392237 |
| C12 | C13 | 1.388171 |
| C12 | F18 | 1.350240 |
| C13 | C14 | 1.393399 |
| C13 | F17 | 1.339225 |
| C14 | F16 | 1.337626 |
| B19 | C20 | 1.578441 |
| C20 | C21 | 1.398497 |
| C20 | C22 | 1.396009 |
| C21 | C23 | 1.389714 |
| C21 | F27 | 1.343999 |
| C22 | C24 | 1.386636 |
| C22 | F26 | 1.350243 |
| C23 | F28 | 1.337852 |
| C23 | C25 | 1.388172 |
| C24 | F30 | 1.340496 |
| C24 | C25 | 1.388492 |
| C25 | F29 | 1.335525 |
| C31 | C35 | 1.521065 |
| C31 | H63 | 1.090355 |
| C31 | C33 | 1.554735 |
| C32 | C34 | 1.522592 |
| C32 | H58 | 1.091865 |
| C32 | C33 | 1.543597 |
| C33 | H60 | 1.095461 |
| C33 | H59 | 1.094103 |
| C34 | H61 | 1.084794 |
| C34 | C35 | 1.337356 |
| C35 | H62 | 1.084846 |
| C36 | H43 | 1.092536 |
| C36 | H42 | 1.098159 |
| C36 | H44 | 1.092512 |
| C37 | H55 | 1.093126 |
| C37 | H54 | 1.099087 |
| C37 | H56 | 1.089541 |
| C38 | H47 | 1.095481 |
| C38 | H46 | 1.090595 |
| C38 | H45 | 1.098095 |
| C39 | H49 | 1.094722 |
| C39 | H50 | 1.092140 |
| C39 | H48 | 1.098313 |
| C40 | H52 | 1.092405 |
| C40 | H51 | 1.098119 |
| C40 | H53 | 1.092504 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.69118276058816 | Eh |
| Nuclear Repulsion | 5476.03728941907411 | Eh |
| Electronic Energy | -7628.72847217966228 | Eh |
| One Electron Energy | -13908.21592664138916 | Eh |
| Two Electron Energy | 6279.48745446172688 | Eh |
| Potential Energy | -4227.38306350526000 | Eh |
| Kinetic Energy | 2074.69188074467183 | Eh |
| Virial Ratio | 2.03759560768509 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.953054570 | 47.813035995 | 2.859981424 |
| y | -19.124050573 | 19.761752947 | 0.637702374 |
| z | -19.540512105 | 20.480288322 | 0.939776217 |
| μ [Debye] | 7.821694139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.69118276 | Eh |
| Dispersion correction | -0.03987444 | Eh |
| Final Single Point Energy | -2152.70087984 | Eh |
| Nuclear Repulsion | 5476.03728942 | Eh |
| Zero point vibrational energy | 0.44876282 | Eh |
| Total enthalpy | -2152.21349418 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06190504 | Eh |
| Rotational entropy | 0.0178327 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10127342 | Eh |
| Final Gibbs free energy | -2152.3147676 | Eh |
Report data
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