GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-29-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472341 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N5 | 1.339408 |
| C1 | Ru8 | 1.998095 |
| C1 | N2 | 1.336208 |
| N2 | C3 | 1.458631 |
| N2 | C6 | 1.442094 |
| C3 | H14 | 1.105700 |
| C3 | H15 | 1.099761 |
| C3 | C4 | 1.525979 |
| C4 | N5 | 1.454177 |
| C4 | H17 | 1.100138 |
| C4 | H16 | 1.105925 |
| N5 | C7 | 1.439877 |
| C6 | H18 | 1.102027 |
| C6 | H19 | 1.099503 |
| C6 | H20 | 1.097916 |
| C7 | H21 | 1.099343 |
| C7 | H23 | 1.101480 |
| C7 | H22 | 1.101800 |
| Ru8 | C9 | 2.144486 |
| Ru8 | Cl13 | 2.389937 |
| Ru8 | Cl11 | 2.376682 |
| Ru8 | C10 | 2.318472 |
| Ru8 | C12 | 1.806259 |
| C9 | H26 | 1.081669 |
| C9 | C10 | 1.246965 |
| C10 | H27 | 1.078773 |
| C12 | H24 | 1.105192 |
| C12 | H25 | 1.104352 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.62450329 | Eh |
| Nuclear Repulsion | 1214.98725214 | Eh |
| Electronic Energy | -2651.61175543 | Eh |
| One Electron Energy | -4425.89250434 | Eh |
| Two Electron Energy | 1774.28074892 | Eh |
| Potential Energy | -2805.75501481 | Eh |
| Kinetic Energy | 1369.13051152 | Eh |
| Virial Ratio | 2.04929697 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.31141 | 6.19967 | -0.11174 |
| y | 3.79521 | -3.66975 | 0.12546 |
| z | -63.34977 | 61.76163 | -1.58814 |
| μ [Debye] | 4.05925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.62450329 | Eh |
| Dispersion correction | -0.03510838 | Eh |
| Final Single Point Energy | -1436.66456633 | Eh |
| Nuclear Repulsion | 1214.98725214 | Eh |
| Zero point vibrational energy | 0.20959383 | Eh |
| Total enthalpy | -1436.43434035 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02565544 | Eh |
| Rotational entropy | 0.01533307 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.061463 | Eh |
| Final Gibbs free energy | -1436.49292445 | Eh |
Report data
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