GENERAL INFO
| Title: | CpS_RhIII_RAr_sC0C1_20ts_ircr_sRh9H40_34ts_ircr_sC3H40_15ts_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485615 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H23BF9Rh |
| Calculation type: | Single point |
| Method: | DFT ( r2scan0 ) |
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 |
Solvation input
| CPCM Dielectric | -0.01316477630896Eh |
Parameters: |
|
| Epsilon | 2.3741 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| Rh | 1.9500 |
| F | 1.7300 |
| B | 1.9200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.54684801795429 | Eh |
| Nuclear Repulsion | 5474.40899035502571 | Eh |
| Electronic Energy | -7626.93422318778357 | Eh |
| One Electron Energy | -13904.80987332311997 | Eh |
| Two Electron Energy | 6277.87565013533640 | Eh |
| Potential Energy | -4226.06971095911013 | Eh |
| Kinetic Energy | 2073.52286294115584 | Eh |
| Virial Ratio | 2.03811097841704 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.953054570 | 48.452538826 | 3.499484255 |
| y | -19.124050573 | 19.860215006 | 0.736164433 |
| z | -19.540512105 | 20.664415808 | 1.123903702 |
| μ [Debye] | 9.528009616 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.54684802 | Eh |
| Dispersion correction | -0.04296073 | Eh |
| Final Single Point Energy | -2152.58980875 | Eh |
| CPCM Dielectric | -0.01316478 | Eh |
| Nuclear Repulsion | 5474.40899036 | Eh |
Report data
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