GENERAL INFO
| Title: | CpS_RhIII_RAr_sC0C1_20ts_ircr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485608 |
| 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 | H57 | 1.139888 |
| C1 | C32 | 1.581566 |
| C1 | C2 | 1.498708 |
| C1 | C4 | 1.565058 |
| C2 | C11 | 1.449917 |
| C2 | C3 | 1.443646 |
| C2 | Rh10 | 2.070135 |
| C3 | C12 | 1.374513 |
| C3 | B19 | 1.527496 |
| C4 | B19 | 1.589774 |
| C4 | C31 | 1.579391 |
| C4 | H41 | 1.095620 |
| C5 | C6 | 1.401839 |
| C5 | C36 | 1.491039 |
| C5 | C7 | 1.463406 |
| C5 | Rh10 | 2.277962 |
| C6 | C37 | 1.492648 |
| C6 | C8 | 1.473680 |
| C6 | Rh10 | 2.294354 |
| C7 | C9 | 1.457381 |
| C7 | C38 | 1.490731 |
| C7 | Rh10 | 2.121179 |
| C8 | C9 | 1.410927 |
| C8 | C40 | 1.492689 |
| C8 | Rh10 | 2.242458 |
| C9 | C39 | 1.492566 |
| C9 | Rh10 | 2.226225 |
| Rh10 | C11 | 2.085147 |
| C11 | F15 | 1.396373 |
| C11 | C14 | 1.437722 |
| C12 | C13 | 1.412902 |
| C12 | F18 | 1.342328 |
| C13 | C14 | 1.373884 |
| C13 | F17 | 1.344122 |
| C14 | F16 | 1.337016 |
| B19 | C20 | 1.562985 |
| C20 | C22 | 1.394257 |
| C20 | C21 | 1.395583 |
| C21 | C23 | 1.387612 |
| C21 | F27 | 1.340502 |
| C22 | C24 | 1.386639 |
| C22 | F26 | 1.347477 |
| C23 | F28 | 1.335036 |
| C23 | C25 | 1.390410 |
| C24 | C25 | 1.390550 |
| C24 | F30 | 1.336362 |
| C25 | F29 | 1.331941 |
| C31 | H63 | 1.092506 |
| C31 | C35 | 1.517508 |
| C31 | C33 | 1.544129 |
| C32 | C34 | 1.516651 |
| C32 | H58 | 1.089803 |
| C32 | C33 | 1.541724 |
| C33 | H59 | 1.093649 |
| C33 | H60 | 1.096484 |
| C34 | C35 | 1.337738 |
| C34 | H61 | 1.084638 |
| C35 | H62 | 1.084866 |
| C36 | H42 | 1.097749 |
| C36 | H43 | 1.092885 |
| C36 | H44 | 1.096859 |
| C37 | H56 | 1.092702 |
| C37 | H55 | 1.095334 |
| C37 | H54 | 1.098039 |
| C38 | H47 | 1.092911 |
| C38 | H46 | 1.093765 |
| C38 | H45 | 1.098634 |
| C39 | H50 | 1.092786 |
| C39 | H49 | 1.093251 |
| C39 | H48 | 1.098678 |
| C40 | H53 | 1.093704 |
| C40 | H52 | 1.092557 |
| C40 | H51 | 1.098650 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.65473176047999 | Eh |
| Nuclear Repulsion | 5396.73498587299673 | Eh |
| Electronic Energy | -7549.38971763347672 | Eh |
| One Electron Energy | -13749.80970374241770 | Eh |
| Two Electron Energy | 6200.41998610894098 | Eh |
| Potential Energy | -4227.55279913659433 | Eh |
| Kinetic Energy | 2074.89806737611480 | Eh |
| Virial Ratio | 2.03747493219399 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.130380706 | 43.013182209 | 1.882801503 |
| y | -77.461267371 | 77.275803880 | -0.185463491 |
| z | -19.811809567 | 20.682390156 | 0.870580590 |
| μ [Debye] | 5.293564387 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.65473176 | Eh |
| Dispersion correction | -0.03863194 | Eh |
| Final Single Point Energy | -2152.70747054 | Eh |
| Nuclear Repulsion | 5396.73498587 | Eh |
| Zero point vibrational energy | 0.45185213 | Eh |
| Total enthalpy | -2152.21674617 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06268894 | Eh |
| Rotational entropy | 0.01790104 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10212565 | Eh |
| Final Gibbs free energy | -2152.31887182 | Eh |
Report data
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