GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-29-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501345 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N5 | 1.339683 |
| C1 | Ru8 | 1.999438 |
| C1 | N2 | 1.336440 |
| N2 | C3 | 1.458607 |
| N2 | C6 | 1.442196 |
| C3 | H15 | 1.099788 |
| C3 | H14 | 1.105701 |
| C3 | C4 | 1.525632 |
| C4 | N5 | 1.454310 |
| C4 | H17 | 1.100108 |
| C4 | H16 | 1.105995 |
| N5 | C7 | 1.439993 |
| C6 | H18 | 1.101966 |
| C6 | H20 | 1.097935 |
| C6 | H19 | 1.099550 |
| C7 | H21 | 1.099347 |
| C7 | H23 | 1.101288 |
| C7 | H22 | 1.101767 |
| Ru8 | C9 | 2.143910 |
| Ru8 | Cl13 | 2.389676 |
| Ru8 | Cl11 | 2.376648 |
| Ru8 | C12 | 1.806194 |
| Ru8 | C10 | 2.317279 |
| C9 | H26 | 1.081644 |
| C9 | C10 | 1.247031 |
| C10 | H27 | 1.078808 |
| C12 | H25 | 1.104318 |
| C12 | H24 | 1.105233 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.62445318 | Eh |
| Nuclear Repulsion | 1239.35630154 | Eh |
| Electronic Energy | -2675.98075472 | Eh |
| One Electron Energy | -4474.37276647 | Eh |
| Two Electron Energy | 1798.39201175 | Eh |
| Potential Energy | -2805.95870566 | Eh |
| Kinetic Energy | 1369.33425248 | Eh |
| Virial Ratio | 2.04914081 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.56322 | 5.47498 | -0.08824 |
| y | 7.54764 | -7.33562 | 0.21202 |
| z | -63.09668 | 61.51142 | -1.58526 |
| μ [Debye] | 4.07146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.62445318 | Eh |
| Dispersion correction | -0.03509208 | Eh |
| Final Single Point Energy | -1436.66456139 | Eh |
| Nuclear Repulsion | 1239.35630154 | Eh |
| Zero point vibrational energy | 0.20943537 | Eh |
| Total enthalpy | -1436.43289413 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02360914 | Eh |
| Rotational entropy | 0.01533161 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.05941523 | Eh |
| Final Gibbs free energy | -1436.49230937 | Eh |
Report data
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