GENERAL INFO
| Title: | CpS_RhHR_H2e_sH40H56_27ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485618 |
| 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 | 1.486047 |
| C1 | C32 | 1.563759 |
| C1 | C4 | 1.459898 |
| C1 | Rh10 | 2.193253 |
| C2 | C11 | 1.376405 |
| C2 | C3 | 1.425058 |
| C3 | C12 | 1.379729 |
| C3 | B19 | 1.578441 |
| C4 | B19 | 1.524636 |
| C4 | C31 | 1.547335 |
| C4 | Rh10 | 2.171351 |
| C5 | C36 | 1.493433 |
| C5 | C6 | 1.447503 |
| C5 | C7 | 1.419300 |
| C6 | Rh10 | 2.221676 |
| C6 | C37 | 1.494074 |
| C6 | C8 | 1.441671 |
| C7 | C9 | 1.435622 |
| C7 | C38 | 1.490624 |
| C8 | Rh10 | 2.187226 |
| C8 | C40 | 1.494430 |
| C8 | C9 | 1.436528 |
| C9 | Rh10 | 2.261749 |
| C9 | C39 | 1.493296 |
| Rh10 | H57 | 1.590578 |
| Rh10 | H41 | 1.538463 |
| C11 | F15 | 1.347005 |
| C11 | C14 | 1.399787 |
| C12 | F18 | 1.345478 |
| C12 | C13 | 1.398277 |
| C13 | C14 | 1.385968 |
| C13 | F17 | 1.338054 |
| C14 | F16 | 1.335366 |
| B19 | C20 | 1.563838 |
| C20 | C22 | 1.396677 |
| C20 | C21 | 1.397161 |
| C21 | C23 | 1.388235 |
| C21 | F27 | 1.340582 |
| C22 | C24 | 1.386749 |
| C22 | F26 | 1.343689 |
| C23 | F28 | 1.335776 |
| C23 | C25 | 1.389623 |
| C24 | C25 | 1.389857 |
| C24 | F30 | 1.337270 |
| C25 | F29 | 1.332366 |
| C31 | C33 | 1.562999 |
| C31 | H63 | 1.091777 |
| C31 | C35 | 1.519217 |
| C32 | C33 | 1.561475 |
| C32 | H58 | 1.091094 |
| C32 | C34 | 1.517570 |
| C33 | H60 | 1.096464 |
| C33 | H59 | 1.094532 |
| C34 | H61 | 1.084164 |
| C34 | C35 | 1.335684 |
| C35 | H62 | 1.084261 |
| C36 | H42 | 1.098265 |
| C36 | H43 | 1.092105 |
| C36 | H44 | 1.093288 |
| C37 | H54 | 1.098721 |
| C37 | H55 | 1.092569 |
| C37 | H56 | 1.091072 |
| C38 | H47 | 1.095228 |
| C38 | H46 | 1.091627 |
| C38 | H45 | 1.097949 |
| C39 | H49 | 1.093699 |
| C39 | H50 | 1.092223 |
| C39 | H48 | 1.098158 |
| C40 | H51 | 1.098214 |
| C40 | H52 | 1.092676 |
| C40 | H53 | 1.092261 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.67061279807876 | Eh |
| Nuclear Repulsion | 5461.15784796046046 | Eh |
| Electronic Energy | -7613.82846075853922 | Eh |
| One Electron Energy | -13877.67623532644029 | Eh |
| Two Electron Energy | 6263.84777456790107 | Eh |
| Potential Energy | -4227.32135264817225 | Eh |
| Kinetic Energy | 2074.65073985009349 | Eh |
| Virial Ratio | 2.03760626858746 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.779540207 | 44.495530315 | 1.715990107 |
| y | -15.833613022 | 16.229147156 | 0.395534134 |
| z | -47.574365204 | 48.387820755 | 0.813455552 |
| μ [Debye] | 4.930550405 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.6706128 | Eh |
| Dispersion correction | -0.04040339 | Eh |
| Final Single Point Energy | -2152.6919203 | Eh |
| Nuclear Repulsion | 5461.15784796 | Eh |
| Zero point vibrational energy | 0.44613334 | Eh |
| Total enthalpy | -2152.20721741 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06161022 | Eh |
| Rotational entropy | 0.01785726 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10100315 | Eh |
| Final Gibbs free energy | -2152.30822056 | Eh |
Report data
This HTML file
