GENERAL INFO
| Title: | CpSRh_alkene_MI_H2_i2_sC34H63_29ts_ircf_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485671 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Single point |
| Method: | DFT ( r2scan0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.467408 |
| C1 | C32 | 1.521693 |
| C1 | C4 | 1.530373 |
| C1 | Rh10 | 2.041156 |
| C2 | C3 | 1.406768 |
| C2 | C11 | 1.388674 |
| C3 | B19 | 1.627549 |
| C3 | C12 | 1.379713 |
| C4 | C31 | 1.552656 |
| C4 | B19 | 1.693391 |
| C4 | Rh10 | 2.369757 |
| C4 | H65 | 1.149072 |
| C5 | C6 | 1.461047 |
| C5 | C36 | 1.492296 |
| C5 | C7 | 1.404378 |
| C5 | Rh10 | 2.294564 |
| C6 | C8 | 1.436526 |
| C6 | C37 | 1.490334 |
| C6 | Rh10 | 2.162381 |
| C7 | Rh10 | 2.236163 |
| C7 | C38 | 1.489233 |
| C7 | C9 | 1.477067 |
| C8 | C9 | 1.437299 |
| C8 | C40 | 1.488735 |
| C8 | Rh10 | 2.185269 |
| C9 | C39 | 1.485705 |
| C9 | Rh10 | 2.133381 |
| C11 | C14 | 1.387164 |
| C11 | F15 | 1.353697 |
| C12 | F18 | 1.345370 |
| C12 | C13 | 1.391708 |
| C13 | C14 | 1.394203 |
| C13 | F17 | 1.338860 |
| C14 | F16 | 1.340031 |
| B19 | C20 | 1.630810 |
| B19 | F63 | 1.430783 |
| C20 | C21 | 1.390397 |
| C20 | C22 | 1.393946 |
| C21 | F27 | 1.349027 |
| C21 | C23 | 1.391072 |
| C22 | F26 | 1.349875 |
| C22 | C24 | 1.387427 |
| C23 | F28 | 1.339814 |
| C23 | C25 | 1.387039 |
| C24 | F30 | 1.340508 |
| C24 | C25 | 1.389167 |
| C25 | F29 | 1.336845 |
| C31 | C33 | 1.542548 |
| C31 | C35 | 1.536110 |
| C31 | H59 | 1.091943 |
| C32 | H56 | 1.091306 |
| C32 | C33 | 1.544911 |
| C32 | C34 | 1.561996 |
| C33 | H57 | 1.097060 |
| C33 | H58 | 1.095108 |
| C34 | H60 | 1.095435 |
| C34 | C35 | 1.554779 |
| C34 | H62 | 1.125433 |
| C35 | H64 | 1.095180 |
| C35 | H61 | 1.096015 |
| C36 | H41 | 1.097424 |
| C36 | H42 | 1.094349 |
| C36 | H43 | 1.092004 |
| C37 | H53 | 1.098106 |
| C37 | H55 | 1.093275 |
| C37 | H54 | 1.092505 |
| C38 | H45 | 1.092218 |
| C38 | H44 | 1.098161 |
| C38 | H46 | 1.094059 |
| C39 | H48 | 1.092970 |
| C39 | H47 | 1.098983 |
| C39 | H49 | 1.092525 |
| C40 | H52 | 1.091968 |
| C40 | H50 | 1.098022 |
| C40 | H51 | 1.092604 |
Solvation input
| CPCM Dielectric | -0.01966957388470Eh |
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 | -2253.09280436197469 | Eh |
| Nuclear Repulsion | 5767.67234173872566 | Eh |
| Electronic Energy | -8020.73815887285764 | Eh |
| One Electron Energy | -14632.05927227832581 | Eh |
| Two Electron Energy | 6611.32111340546817 | Eh |
| Potential Energy | -4426.86595453391965 | Eh |
| Kinetic Energy | 2173.77315017194542 | Eh |
| Virial Ratio | 2.03648938905320 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.968514166 | 49.602941537 | 3.634427371 |
| y | 27.112080235 | -29.613833339 | -2.501753104 |
| z | -50.916160260 | 55.787823252 | 4.871662992 |
| μ [Debye] | 16.706581274 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.09280436 | Eh |
| Dispersion correction | -0.04402735 | Eh |
| Final Single Point Energy | -2253.13683171 | Eh |
| CPCM Dielectric | -0.01966957 | Eh |
| Nuclear Repulsion | 5767.67234174 | Eh |
Report data
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