GENERAL INFO
| Title: | CpS_RhH2e2_alt_sC33H56_15ts_ircf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485622 |
| 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 | C4 | 1.370059 |
| C1 | C2 | 1.461625 |
| C1 | C32 | 1.506881 |
| C2 | C11 | 1.372416 |
| C2 | C3 | 1.422935 |
| C3 | C12 | 1.369318 |
| C3 | B19 | 1.595587 |
| C4 | B19 | 1.531133 |
| C4 | C31 | 1.513470 |
| C5 | C36 | 1.480975 |
| C5 | C6 | 1.452272 |
| C5 | C7 | 1.406224 |
| C6 | C37 | 1.493686 |
| C6 | C8 | 1.418194 |
| C6 | Rh10 | 2.360307 |
| C7 | C9 | 1.453378 |
| C7 | C38 | 1.493332 |
| C8 | Rh10 | 2.250955 |
| C8 | C9 | 1.442588 |
| C8 | C40 | 1.494939 |
| C9 | Rh10 | 2.190978 |
| C9 | C39 | 1.496279 |
| Rh10 | C35 | 2.197101 |
| Rh10 | H41 | 1.532914 |
| Rh10 | H57 | 1.557248 |
| Rh10 | C34 | 2.155708 |
| C11 | F15 | 1.342107 |
| C11 | C14 | 1.405195 |
| C12 | F18 | 1.343494 |
| C12 | C13 | 1.408558 |
| C13 | F17 | 1.336168 |
| C13 | C14 | 1.381351 |
| C14 | F16 | 1.334953 |
| B19 | C20 | 1.559832 |
| C20 | C22 | 1.398067 |
| C20 | C21 | 1.399335 |
| C21 | C23 | 1.387849 |
| C21 | F27 | 1.338394 |
| C22 | C24 | 1.385435 |
| C22 | F26 | 1.344454 |
| C23 | F28 | 1.334879 |
| C23 | C25 | 1.389847 |
| C24 | C25 | 1.390790 |
| C24 | F30 | 1.336028 |
| C25 | F29 | 1.330883 |
| C31 | C35 | 1.566812 |
| C31 | H63 | 1.090185 |
| C31 | C33 | 1.569905 |
| C32 | H58 | 1.090343 |
| C32 | C34 | 1.540573 |
| C32 | C33 | 1.566286 |
| C33 | H59 | 1.096525 |
| C33 | H60 | 1.096808 |
| C34 | C35 | 1.412399 |
| C34 | H61 | 1.083706 |
| C35 | H62 | 1.085711 |
| C36 | H44 | 1.090895 |
| C36 | H42 | 1.097297 |
| C36 | H43 | 1.103665 |
| C37 | H56 | 1.092292 |
| C37 | H55 | 1.092913 |
| C37 | H54 | 1.099079 |
| C38 | H47 | 1.093597 |
| C38 | H46 | 1.092489 |
| C38 | H45 | 1.098279 |
| C39 | H49 | 1.092830 |
| C39 | H50 | 1.092495 |
| C39 | H48 | 1.098455 |
| C40 | H51 | 1.098140 |
| C40 | H53 | 1.093031 |
| C40 | H52 | 1.092257 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.66699254759351 | Eh |
| Nuclear Repulsion | 5333.80801941068057 | Eh |
| Electronic Energy | -7486.47501195827408 | Eh |
| One Electron Energy | -13622.60899284137668 | Eh |
| Two Electron Energy | 6136.13398088310259 | Eh |
| Potential Energy | -4227.19009866807755 | Eh |
| Kinetic Energy | 2074.52310612048404 | Eh |
| Virial Ratio | 2.03766836156057 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.206027931 | 39.235274551 | 1.029246620 |
| y | -45.462445713 | 45.266218562 | -0.196227152 |
| z | -105.741956254 | 107.001585923 | 1.259629669 |
| μ [Debye] | 4.164610640 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.66699255 | Eh |
| Dispersion correction | -0.03942226 | Eh |
| Final Single Point Energy | -2152.67534654 | Eh |
| Nuclear Repulsion | 5333.80801941 | Eh |
| Zero point vibrational energy | 0.446879 | Eh |
| Total enthalpy | -2152.18942313 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06241938 | Eh |
| Rotational entropy | 0.01801244 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.1019675 | Eh |
| Final Gibbs free energy | -2152.29139063 | Eh |
Report data
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