GENERAL INFO
| Title: | CpSRh_alkene_MI_H2_i1b_sC33H64_27ts_ircf_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485653 |
| 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 | C4 | 1.420962 |
| C1 | C2 | 1.471169 |
| C1 | C32 | 1.527922 |
| C1 | Rh10 | 2.196682 |
| C2 | C11 | 1.383689 |
| C2 | C3 | 1.407086 |
| C3 | C12 | 1.377651 |
| C3 | B19 | 1.637036 |
| C4 | C31 | 1.545525 |
| C4 | B19 | 1.666634 |
| C4 | Rh10 | 2.298484 |
| C5 | C7 | 1.455779 |
| C5 | C36 | 1.487519 |
| C5 | Rh10 | 2.154869 |
| C5 | C6 | 1.462660 |
| C6 | C8 | 1.406408 |
| C6 | Rh10 | 2.328380 |
| C6 | C37 | 1.489583 |
| C7 | C38 | 1.490795 |
| C7 | C9 | 1.420722 |
| C7 | Rh10 | 2.164750 |
| C8 | C40 | 1.489617 |
| C8 | Rh10 | 2.315100 |
| C8 | C9 | 1.462455 |
| C9 | C39 | 1.491532 |
| C9 | Rh10 | 2.211924 |
| Rh10 | H64 | 1.560309 |
| C11 | F15 | 1.350914 |
| C11 | C14 | 1.389376 |
| C12 | C13 | 1.394160 |
| C12 | F18 | 1.347182 |
| C13 | F17 | 1.339543 |
| C13 | C14 | 1.392389 |
| C14 | F16 | 1.339888 |
| B19 | F63 | 1.417405 |
| B19 | C20 | 1.648469 |
| C20 | C21 | 1.390766 |
| C20 | C22 | 1.393737 |
| C21 | C23 | 1.391043 |
| C21 | F27 | 1.349590 |
| C22 | F26 | 1.350949 |
| C22 | C24 | 1.387979 |
| C23 | F28 | 1.339951 |
| C23 | C25 | 1.386955 |
| C24 | C25 | 1.388753 |
| C24 | F30 | 1.340822 |
| C25 | F29 | 1.336897 |
| C31 | H59 | 1.090696 |
| C31 | C35 | 1.538389 |
| C31 | C33 | 1.557633 |
| C32 | H56 | 1.090900 |
| C32 | C34 | 1.562745 |
| C32 | C33 | 1.547733 |
| C33 | H57 | 1.098609 |
| C33 | H58 | 1.094161 |
| C34 | C35 | 1.552612 |
| C34 | H60 | 1.095952 |
| C34 | H65 | 1.129178 |
| C35 | H61 | 1.092775 |
| C35 | H62 | 1.096433 |
| C36 | H41 | 1.097852 |
| C36 | H42 | 1.088116 |
| C36 | H43 | 1.095661 |
| C37 | H54 | 1.092443 |
| C37 | H55 | 1.090175 |
| C37 | H53 | 1.098402 |
| C38 | H44 | 1.097874 |
| C38 | H46 | 1.091767 |
| C38 | H45 | 1.092352 |
| C39 | H49 | 1.093721 |
| C39 | H48 | 1.092127 |
| C39 | H47 | 1.098055 |
| C40 | H50 | 1.097750 |
| C40 | H52 | 1.091415 |
| C40 | H51 | 1.095073 |
Solvation input
| CPCM Dielectric | -0.01974449924831Eh |
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 | -2253.05762197869490 | Eh |
| Nuclear Repulsion | 5783.51728633096081 | Eh |
| Electronic Energy | -8036.54787421524998 | Eh |
| One Electron Energy | -14663.71394721508295 | Eh |
| Two Electron Energy | 6627.16607299983298 | Eh |
| Potential Energy | -4426.66258898321212 | Eh |
| Kinetic Energy | 2173.60496700451722 | Eh |
| Virial Ratio | 2.03655340145991 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.426450941 | 11.365258721 | 1.938807780 |
| y | -28.551962178 | 28.534608526 | -0.017353651 |
| z | -69.431089068 | 75.779592851 | 6.348503783 |
| μ [Debye] | 16.872404011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.05762198 | Eh |
| Dispersion correction | -0.04431082 | Eh |
| Final Single Point Energy | -2253.10193279 | Eh |
| CPCM Dielectric | -0.0197445 | Eh |
| Nuclear Repulsion | 5783.51728633 | Eh |
Report data
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