GENERAL INFO
| Title: | CpS_RhIII_RAr_sC0C1_20ts_ircr_sRh9H40_34ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485610 |
| 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 | 1.506623 |
| C1 | C32 | 1.581696 |
| C1 | C4 | 1.557169 |
| C1 | H57 | 1.122125 |
| C2 | C11 | 1.407511 |
| C2 | C3 | 1.437304 |
| C2 | Rh10 | 2.103099 |
| C3 | C12 | 1.387902 |
| C3 | B19 | 1.541684 |
| C4 | B19 | 1.588098 |
| C4 | C31 | 1.584138 |
| C4 | H41 | 1.095116 |
| C5 | C36 | 1.491109 |
| C5 | C6 | 1.402141 |
| C5 | C7 | 1.459187 |
| C5 | Rh10 | 2.313812 |
| C6 | C37 | 1.491888 |
| C6 | C8 | 1.484581 |
| C6 | Rh10 | 2.267984 |
| C7 | C9 | 1.464209 |
| C7 | C38 | 1.488904 |
| C7 | Rh10 | 2.127790 |
| C8 | C9 | 1.402024 |
| C8 | C40 | 1.491361 |
| C8 | Rh10 | 2.257781 |
| C9 | C39 | 1.491156 |
| C9 | Rh10 | 2.267895 |
| Rh10 | C11 | 2.344669 |
| C11 | F15 | 1.361458 |
| C11 | C14 | 1.423909 |
| C12 | C13 | 1.401143 |
| C12 | F18 | 1.353724 |
| C13 | C14 | 1.379615 |
| C13 | F17 | 1.341510 |
| C14 | F16 | 1.345015 |
| B19 | C20 | 1.566175 |
| C20 | C21 | 1.395581 |
| C20 | C22 | 1.393485 |
| C21 | C23 | 1.388157 |
| C21 | F27 | 1.340052 |
| C22 | C24 | 1.386742 |
| C22 | F26 | 1.347755 |
| C23 | F28 | 1.335511 |
| C23 | C25 | 1.390140 |
| C24 | F30 | 1.337373 |
| C24 | C25 | 1.390206 |
| C25 | F29 | 1.332661 |
| C31 | C33 | 1.542123 |
| C31 | C35 | 1.517523 |
| C31 | H63 | 1.092248 |
| C32 | C33 | 1.544036 |
| C32 | H58 | 1.091284 |
| C32 | C34 | 1.514711 |
| C33 | H60 | 1.095224 |
| C33 | H59 | 1.093540 |
| C34 | C35 | 1.338281 |
| C34 | H61 | 1.084449 |
| C35 | H62 | 1.084958 |
| C36 | H42 | 1.099002 |
| C36 | H43 | 1.091656 |
| C36 | H44 | 1.095708 |
| C37 | H56 | 1.091752 |
| C37 | H55 | 1.094942 |
| C37 | H54 | 1.098376 |
| C38 | H47 | 1.092696 |
| C38 | H46 | 1.094218 |
| C38 | H45 | 1.098895 |
| C39 | H50 | 1.092949 |
| C39 | H49 | 1.093977 |
| C39 | H48 | 1.098695 |
| C40 | H53 | 1.094158 |
| C40 | H52 | 1.092503 |
| C40 | H51 | 1.098647 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.64007252910869 | Eh |
| Nuclear Repulsion | 5502.44455032893711 | Eh |
| Electronic Energy | -7655.08462285804580 | Eh |
| One Electron Energy | -13960.42077931596214 | Eh |
| Two Electron Energy | 6305.33615645791633 | Eh |
| Potential Energy | -4227.54403185968022 | Eh |
| Kinetic Energy | 2074.90395933057152 | Eh |
| Virial Ratio | 2.03746492113477 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.579491682 | 40.478420997 | 1.898929315 |
| y | -54.534654647 | 54.419275744 | -0.115378903 |
| z | -14.303768026 | 15.482583680 | 1.178815654 |
| μ [Debye] | 5.688661575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.64007253 | Eh |
| Dispersion correction | -0.03931009 | Eh |
| Final Single Point Energy | -2152.69047552 | Eh |
| Nuclear Repulsion | 5502.44455033 | Eh |
| Zero point vibrational energy | 0.45098141 | Eh |
| Total enthalpy | -2152.20077129 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06230492 | Eh |
| Rotational entropy | 0.01782964 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10167024 | Eh |
| Final Gibbs free energy | -2152.30244152 | Eh |
Report data
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