GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-29-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492597 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N5 | 1.339659 |
| C1 | Ru8 | 1.999811 |
| C1 | N2 | 1.336461 |
| N2 | C3 | 1.458576 |
| N2 | C6 | 1.442236 |
| C3 | H15 | 1.099784 |
| C3 | H14 | 1.105684 |
| C3 | C4 | 1.525627 |
| C4 | N5 | 1.454333 |
| C4 | H17 | 1.100117 |
| C4 | H16 | 1.105970 |
| N5 | C7 | 1.440028 |
| C6 | H18 | 1.102036 |
| C6 | H20 | 1.098006 |
| C6 | H19 | 1.099581 |
| C7 | H21 | 1.099391 |
| C7 | H23 | 1.101289 |
| C7 | H22 | 1.101764 |
| Ru8 | C9 | 2.143687 |
| Ru8 | Cl13 | 2.390287 |
| Ru8 | C12 | 1.806101 |
| Ru8 | C10 | 2.317610 |
| Ru8 | Cl11 | 2.376169 |
| C9 | H26 | 1.081701 |
| C9 | C10 | 1.247226 |
| C10 | H27 | 1.078875 |
| C12 | H25 | 1.104322 |
| C12 | H24 | 1.105194 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.61999959 | Eh |
| Nuclear Repulsion | 1240.12565447 | Eh |
| Electronic Energy | -2676.74565406 | Eh |
| One Electron Energy | -4475.80762753 | Eh |
| Two Electron Energy | 1799.06197346 | Eh |
| Potential Energy | -2805.96223852 | Eh |
| Kinetic Energy | 1369.34223893 | Eh |
| Virial Ratio | 2.04913144 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.87613 | 5.78192 | -0.09422 |
| y | 7.60198 | -7.39239 | 0.20958 |
| z | -63.10319 | 61.51601 | -1.58717 |
| μ [Debye] | 4.07634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.61999959 | Eh |
| Dispersion correction | -0.0350894 | Eh |
| Final Single Point Energy | -1436.66455923 | Eh |
| Nuclear Repulsion | 1240.12565447 | Eh |
| Zero point vibrational energy | 0.2097187 | Eh |
| Total enthalpy | -1436.42815895 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02345713 | Eh |
| Rotational entropy | 0.01533218 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.0592638 | Eh |
| Final Gibbs free energy | -1436.48742275 | Eh |
Report data
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