GENERAL INFO
| Title: | CpS_RhH2e2_alt_sC33H56_15ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485626 |
| 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 | C4 | 1.367294 |
| C1 | C2 | 1.461471 |
| C1 | C32 | 1.504812 |
| C2 | C11 | 1.371617 |
| C2 | C3 | 1.424020 |
| C3 | C12 | 1.369066 |
| C3 | B19 | 1.595042 |
| C4 | C31 | 1.511133 |
| C4 | B19 | 1.534968 |
| C5 | C36 | 1.483007 |
| C5 | C6 | 1.444073 |
| C5 | C7 | 1.415324 |
| C6 | C37 | 1.494554 |
| C6 | Rh10 | 2.280503 |
| C6 | C8 | 1.430147 |
| C7 | C9 | 1.442259 |
| C7 | C38 | 1.493315 |
| C8 | Rh10 | 2.206051 |
| C8 | C9 | 1.439333 |
| C8 | C40 | 1.495282 |
| C9 | C39 | 1.495441 |
| C9 | Rh10 | 2.237598 |
| Rh10 | C35 | 2.140745 |
| Rh10 | H57 | 1.594512 |
| Rh10 | H41 | 1.541935 |
| Rh10 | C34 | 2.171124 |
| C11 | F15 | 1.343219 |
| C11 | C14 | 1.405774 |
| C12 | F18 | 1.342449 |
| C12 | C13 | 1.409645 |
| C13 | F17 | 1.335689 |
| C13 | C14 | 1.380640 |
| C14 | F16 | 1.334460 |
| B19 | C20 | 1.557739 |
| C20 | C22 | 1.398433 |
| C20 | C21 | 1.398942 |
| C21 | C23 | 1.387642 |
| C21 | F27 | 1.338383 |
| C22 | C24 | 1.385540 |
| C22 | F26 | 1.343565 |
| C23 | F28 | 1.334770 |
| C23 | C25 | 1.390033 |
| C24 | C25 | 1.391050 |
| C24 | F30 | 1.335728 |
| C25 | F29 | 1.330642 |
| C31 | C35 | 1.564573 |
| C31 | H63 | 1.090280 |
| C31 | C33 | 1.568922 |
| C32 | H58 | 1.090870 |
| C32 | C34 | 1.548904 |
| C32 | C33 | 1.565857 |
| C33 | H59 | 1.096724 |
| C33 | H60 | 1.096744 |
| C34 | C35 | 1.444139 |
| C34 | H61 | 1.087615 |
| C35 | H62 | 1.086700 |
| C36 | H44 | 1.091266 |
| C36 | H42 | 1.096859 |
| C36 | H43 | 1.104225 |
| C37 | H54 | 1.099129 |
| C37 | H55 | 1.092761 |
| C37 | H56 | 1.092908 |
| C38 | H47 | 1.094366 |
| C38 | H46 | 1.092232 |
| C38 | H45 | 1.098112 |
| C39 | H49 | 1.093388 |
| C39 | H50 | 1.092702 |
| C39 | H48 | 1.098907 |
| C40 | H51 | 1.098122 |
| C40 | H53 | 1.092657 |
| C40 | H52 | 1.092257 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.66228624340602 | Eh |
| Nuclear Repulsion | 5330.83857371946669 | Eh |
| Electronic Energy | -7483.50085996287271 | Eh |
| One Electron Energy | -13616.58327716793792 | Eh |
| Two Electron Energy | 6133.08241720506521 | Eh |
| Potential Energy | -4227.19761870752882 | Eh |
| Kinetic Energy | 2074.53533246412235 | Eh |
| Virial Ratio | 2.03765997742082 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.770677938 | 44.441351120 | 0.670673182 |
| y | -33.387758972 | 33.340599813 | -0.047159159 |
| z | -106.430485063 | 107.632623764 | 1.202138700 |
| μ [Debye] | 3.501010928 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.66228624 | Eh |
| Dispersion correction | -0.03918683 | Eh |
| Final Single Point Energy | -2152.66933961 | Eh |
| Nuclear Repulsion | 5330.83857372 | Eh |
| Zero point vibrational energy | 0.4457256 | Eh |
| Total enthalpy | -2152.18502211 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06151887 | Eh |
| Rotational entropy | 0.01801935 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.1010739 | Eh |
| Final Gibbs free energy | -2152.28609601 | Eh |
Report data
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