GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-29-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472533 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N5 | 1.339425 |
| C1 | Ru8 | 1.998204 |
| C1 | N2 | 1.336221 |
| N2 | C3 | 1.458639 |
| N2 | C6 | 1.442121 |
| C3 | H14 | 1.105701 |
| C3 | H15 | 1.099765 |
| C3 | C4 | 1.525963 |
| C4 | N5 | 1.454180 |
| C4 | H17 | 1.100137 |
| C4 | H16 | 1.105930 |
| N5 | C7 | 1.439890 |
| C6 | H18 | 1.102017 |
| C6 | H19 | 1.099519 |
| C6 | H20 | 1.097919 |
| C7 | H21 | 1.099338 |
| C7 | H23 | 1.101479 |
| C7 | H22 | 1.101793 |
| Ru8 | C9 | 2.144510 |
| Ru8 | Cl13 | 2.390005 |
| Ru8 | Cl11 | 2.376680 |
| Ru8 | C10 | 2.318428 |
| Ru8 | C12 | 1.806187 |
| C9 | H26 | 1.081660 |
| C9 | C10 | 1.246952 |
| C10 | H27 | 1.078775 |
| C12 | H24 | 1.105207 |
| C12 | H25 | 1.104343 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.62486938 | Eh |
| Nuclear Repulsion | 1249.21593376 | Eh |
| Electronic Energy | -2685.84080314 | Eh |
| One Electron Energy | -4493.99125249 | Eh |
| Two Electron Energy | 1808.15044935 | Eh |
| Potential Energy | -2806.08587329 | Eh |
| Kinetic Energy | 1369.46100391 | Eh |
| Virial Ratio | 2.04904401 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.60453 | 6.48566 | -0.11887 |
| y | 4.11910 | -3.98589 | 0.13321 |
| z | -63.30078 | 61.71319 | -1.58759 |
| μ [Debye] | 4.06077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.62486938 | Eh |
| Dispersion correction | -0.03510733 | Eh |
| Final Single Point Energy | -1436.66456646 | Eh |
| Nuclear Repulsion | 1249.21593376 | Eh |
| Zero point vibrational energy | 0.20941315 | Eh |
| Total enthalpy | -1436.43355878 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0247634 | Eh |
| Rotational entropy | 0.01530722 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06054511 | Eh |
| Final Gibbs free energy | -1436.49410388 | Eh |
Report data
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