GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-29-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492567 |
| 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 | 1.339815 |
| C1 | Ru8 | 2.000001 |
| C1 | N2 | 1.336006 |
| N2 | C3 | 1.458543 |
| N2 | C6 | 1.442528 |
| C3 | H15 | 1.099986 |
| C3 | H14 | 1.105612 |
| C3 | C4 | 1.526008 |
| C4 | N5 | 1.454305 |
| C4 | H17 | 1.100190 |
| C4 | H16 | 1.105855 |
| N5 | C7 | 1.439768 |
| C6 | H18 | 1.101696 |
| C6 | H20 | 1.097811 |
| C6 | H19 | 1.100030 |
| C7 | H21 | 1.099396 |
| C7 | H23 | 1.101080 |
| C7 | H22 | 1.101854 |
| Ru8 | C9 | 2.144661 |
| Ru8 | Cl13 | 2.390581 |
| Ru8 | Cl11 | 2.375313 |
| Ru8 | C12 | 1.805989 |
| Ru8 | C10 | 2.318424 |
| C9 | H26 | 1.081659 |
| C9 | C10 | 1.247018 |
| C10 | H27 | 1.078942 |
| C12 | H25 | 1.104358 |
| C12 | H24 | 1.105301 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.60926501 | Eh |
| Nuclear Repulsion | 1236.84686670 | Eh |
| Electronic Energy | -2673.45613171 | Eh |
| One Electron Energy | -4469.13189083 | Eh |
| Two Electron Energy | 1795.67575913 | Eh |
| Potential Energy | -2805.93096202 | Eh |
| Kinetic Energy | 1369.32169702 | Eh |
| Virial Ratio | 2.04913934 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.17780 | 5.10302 | -0.07478 |
| y | 7.37376 | -7.18071 | 0.19305 |
| z | -63.23265 | 61.63900 | -1.59365 |
| μ [Debye] | 4.08478 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.60926501 | Eh |
| Dispersion correction | -0.03508915 | Eh |
| Final Single Point Energy | -1436.66456649 | Eh |
| Nuclear Repulsion | 1236.8468667 | Eh |
| Zero point vibrational energy | 0.20978732 | Eh |
| Total enthalpy | -1436.4170798 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0236678 | Eh |
| Rotational entropy | 0.01534587 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.05948816 | Eh |
| Final Gibbs free energy | -1436.47656796 | Eh |
Report data
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