GENERAL INFO
| Title: | CpSRh_CFact_exo_g1_ts_ircf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485580 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H5 | 1.085385 |
| C1 | C4 | 1.339017 |
| C1 | C2 | 1.514126 |
| C2 | H12 | 1.092536 |
| C2 | C10 | 1.564797 |
| C2 | C7 | 1.540770 |
| C3 | C11 | 1.605369 |
| C3 | H13 | 1.090149 |
| C3 | C7 | 1.539822 |
| C3 | C4 | 1.516230 |
| C4 | H6 | 1.083285 |
| C7 | H9 | 1.094001 |
| C7 | H8 | 1.094507 |
| C10 | H64 | 1.095274 |
| C10 | C11 | 1.555976 |
| C10 | H65 | 1.094837 |
| C11 | B40 | 1.573335 |
| C11 | H63 | 1.118842 |
| Rh14 | F62 | 1.978610 |
| Rh14 | C19 | 2.255863 |
| Rh14 | C16 | 2.141714 |
| Rh14 | C18 | 2.110596 |
| Rh14 | C17 | 2.268746 |
| Rh14 | C15 | 2.160416 |
| Rh14 | C42 | 2.032534 |
| C15 | C20 | 1.490856 |
| C15 | C17 | 1.474309 |
| C15 | C16 | 1.422666 |
| C16 | C18 | 1.455751 |
| C16 | C24 | 1.489851 |
| C17 | C19 | 1.400198 |
| C17 | C36 | 1.488677 |
| C18 | C28 | 1.487234 |
| C18 | C19 | 1.463084 |
| C19 | C32 | 1.489803 |
| C20 | H23 | 1.093089 |
| C20 | H22 | 1.098102 |
| C20 | H21 | 1.092866 |
| C24 | H25 | 1.092180 |
| C24 | H26 | 1.092820 |
| C24 | H27 | 1.097414 |
| C28 | H31 | 1.093417 |
| C28 | H29 | 1.089396 |
| C28 | H30 | 1.098766 |
| C32 | H34 | 1.096771 |
| C32 | H35 | 1.096026 |
| C32 | H33 | 1.091440 |
| C36 | H38 | 1.091051 |
| C36 | H37 | 1.094227 |
| C36 | H39 | 1.097253 |
| B40 | C47 | 1.586575 |
| B40 | C41 | 1.549911 |
| C41 | C43 | 1.411327 |
| C41 | C42 | 1.432094 |
| C42 | C44 | 1.380859 |
| C43 | C45 | 1.383402 |
| C43 | F58 | 1.345809 |
| C44 | F61 | 1.355462 |
| C44 | C46 | 1.388561 |
| C45 | C46 | 1.387106 |
| C45 | F59 | 1.338000 |
| C46 | F60 | 1.334118 |
| C47 | C48 | 1.385412 |
| C47 | C49 | 1.387113 |
| C48 | F57 | 1.352988 |
| C48 | C50 | 1.388143 |
| C49 | C51 | 1.387097 |
| C49 | F53 | 1.346684 |
| C50 | F56 | 1.337110 |
| C50 | C52 | 1.389640 |
| C51 | F54 | 1.336028 |
| C51 | C52 | 1.391273 |
| C52 | F55 | 1.334367 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.14137995160763 | Eh |
| Nuclear Repulsion | 5740.31682948478283 | Eh |
| Electronic Energy | -7993.45820943639046 | Eh |
| One Electron Energy | -14576.48119955639777 | Eh |
| Two Electron Energy | 6583.02299012000731 | Eh |
| Potential Energy | -4427.93004322774323 | Eh |
| Kinetic Energy | 2174.78866327613514 | Eh |
| Virial Ratio | 2.03602773823432 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.313827166 | -30.624071310 | -3.310244145 |
| y | -87.570391150 | 88.030486935 | 0.460095785 |
| z | 15.011062428 | -16.747331745 | -1.736269316 |
| μ [Debye] | 9.572843069 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.14137995 | Eh |
| Dispersion correction | -0.04039691 | Eh |
| Final Single Point Energy | -2253.17038419 | Eh |
| Nuclear Repulsion | 5740.31682948 | Eh |
| Zero point vibrational energy | 0.46506571 | Eh |
| Total enthalpy | -2252.66401719 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06758053 | Eh |
| Rotational entropy | 0.01799663 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10715537 | Eh |
| Final Gibbs free energy | -2252.77117256 | Eh |
Report data
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