GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-29-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472433 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N5 | 1.337236 |
| C1 | Ru8 | 2.043599 |
| C1 | N2 | 1.330391 |
| N2 | C6 | 1.442069 |
| N2 | C3 | 1.459443 |
| C3 | H14 | 1.105206 |
| C3 | H15 | 1.099518 |
| C3 | C4 | 1.525502 |
| C4 | H17 | 1.099939 |
| C4 | N5 | 1.454788 |
| C4 | H16 | 1.105699 |
| N5 | C7 | 1.439727 |
| C6 | H18 | 1.101413 |
| C6 | H19 | 1.098768 |
| C6 | H20 | 1.097766 |
| C7 | H23 | 1.100404 |
| C7 | H21 | 1.099204 |
| C7 | H22 | 1.102207 |
| Ru8 | Cl11 | 2.410793 |
| Ru8 | C12 | 1.792344 |
| Ru8 | Cl13 | 2.410847 |
| Ru8 | C9 | 2.060494 |
| Ru8 | C10 | 2.060453 |
| C9 | H26 | 1.083144 |
| C9 | C10 | 1.263921 |
| C10 | H27 | 1.083209 |
| C12 | H24 | 1.101218 |
| C12 | H25 | 1.101609 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.63048906 | Eh |
| Nuclear Repulsion | 1237.82511327 | Eh |
| Electronic Energy | -2674.45560233 | Eh |
| One Electron Energy | -4471.41595844 | Eh |
| Two Electron Energy | 1796.96035611 | Eh |
| Potential Energy | -2806.00726202 | Eh |
| Kinetic Energy | 1369.37677296 | Eh |
| Virial Ratio | 2.04911265 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.84199 | 10.24241 | -0.59958 |
| y | 8.42750 | -8.02369 | 0.40380 |
| z | -70.98540 | 69.20292 | -1.78248 |
| μ [Debye] | 4.88910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.63048906 | Eh |
| Dispersion correction | -0.03577426 | Eh |
| Final Single Point Energy | -1436.69469821 | Eh |
| Nuclear Repulsion | 1237.82511327 | Eh |
| Zero point vibrational energy | 0.21187523 | Eh |
| Total enthalpy | -1436.4651268 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02481077 | Eh |
| Rotational entropy | 0.01530069 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06058595 | Eh |
| Final Gibbs free energy | -1436.52571275 | Eh |
Report data
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