GENERAL INFO
| Title: | CpSRh_alkaneprod_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485638 |
| 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 | C2 | 1.436906 |
| C1 | Rh5 | 2.172093 |
| C1 | C4 | 1.434842 |
| C1 | C44 | 1.503124 |
| C2 | C55 | 1.412668 |
| C2 | C3 | 1.465289 |
| C2 | Rh5 | 2.228737 |
| C3 | C54 | 1.416330 |
| C3 | B27 | 1.566984 |
| C3 | Rh5 | 2.238160 |
| C4 | C43 | 1.510210 |
| C4 | B27 | 1.529325 |
| C4 | Rh5 | 2.234190 |
| Rh5 | C10 | 2.219452 |
| Rh5 | C9 | 2.199021 |
| Rh5 | C7 | 2.219854 |
| Rh5 | B27 | 2.302524 |
| Rh5 | C8 | 2.233382 |
| Rh5 | C6 | 2.196313 |
| C6 | C39 | 1.491891 |
| C6 | C7 | 1.443290 |
| C6 | C8 | 1.448048 |
| C7 | C9 | 1.430198 |
| C7 | C23 | 1.492998 |
| C8 | C10 | 1.427002 |
| C8 | C11 | 1.493025 |
| C9 | C10 | 1.448711 |
| C9 | C19 | 1.490631 |
| C10 | C15 | 1.491042 |
| C11 | H14 | 1.093522 |
| C11 | H12 | 1.097962 |
| C11 | H13 | 1.092071 |
| C15 | H16 | 1.094795 |
| C15 | H17 | 1.097785 |
| C15 | H18 | 1.093193 |
| C19 | H20 | 1.092560 |
| C19 | H22 | 1.094512 |
| C19 | H21 | 1.097856 |
| C23 | H26 | 1.094284 |
| C23 | H24 | 1.090989 |
| C23 | H25 | 1.097934 |
| B27 | C28 | 1.569358 |
| C28 | C29 | 1.393534 |
| C28 | C30 | 1.395579 |
| C29 | F34 | 1.349777 |
| C29 | C31 | 1.386819 |
| C30 | C32 | 1.388933 |
| C30 | F38 | 1.342546 |
| C31 | C33 | 1.389432 |
| C31 | F35 | 1.339650 |
| C32 | C33 | 1.389229 |
| C32 | F37 | 1.337536 |
| C33 | F36 | 1.335319 |
| C39 | H41 | 1.092384 |
| C39 | H42 | 1.098231 |
| C39 | H40 | 1.091992 |
| C43 | C50 | 1.561648 |
| C43 | C45 | 1.547333 |
| C43 | H48 | 1.091223 |
| C44 | C51 | 1.561030 |
| C44 | C45 | 1.546749 |
| C44 | H49 | 1.091441 |
| C45 | H46 | 1.092338 |
| C45 | H47 | 1.096111 |
| C50 | H52 | 1.093504 |
| C50 | H62 | 1.095242 |
| C50 | C51 | 1.560599 |
| C51 | H63 | 1.095004 |
| C51 | H53 | 1.093977 |
| C54 | F58 | 1.343011 |
| C54 | C57 | 1.368245 |
| C55 | F61 | 1.345592 |
| C55 | C56 | 1.365389 |
| C56 | C57 | 1.422018 |
| C56 | F60 | 1.338310 |
| C57 | F59 | 1.341043 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.75918695680593 | Eh |
| Nuclear Repulsion | 5558.59803698729502 | Eh |
| Electronic Energy | -7711.35722394410095 | Eh |
| One Electron Energy | -14072.77023730043766 | Eh |
| Two Electron Energy | 6361.41301335633671 | Eh |
| Potential Energy | -4228.13359999492513 | Eh |
| Kinetic Energy | 2075.37441303811920 | Eh |
| Virial Ratio | 2.03728713885674 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.436120732 | -20.782063263 | 0.654057468 |
| y | -11.155658124 | 12.985052181 | 1.829394057 |
| z | -22.035962351 | 23.989609351 | 1.953647000 |
| μ [Debye] | 7.003200296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.75918696 | Eh |
| Dispersion correction | -0.03995967 | Eh |
| Final Single Point Energy | -2152.80875387 | Eh |
| Nuclear Repulsion | 5558.59803699 | Eh |
| Zero point vibrational energy | 0.45572057 | Eh |
| Total enthalpy | -2152.31453288 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06147959 | Eh |
| Rotational entropy | 0.01776566 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10078092 | Eh |
| Final Gibbs free energy | -2152.4153138 | Eh |
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