GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-29-nebtsh-ccnv-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492656 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N5 | 1.339770 |
| C1 | Ru8 | 1.999897 |
| C1 | N2 | 1.335992 |
| N2 | C3 | 1.458549 |
| N2 | C6 | 1.442574 |
| C3 | H15 | 1.099747 |
| C3 | H14 | 1.105601 |
| C3 | C4 | 1.525992 |
| C4 | N5 | 1.454305 |
| C4 | H17 | 1.100138 |
| C4 | H16 | 1.105993 |
| N5 | C7 | 1.439793 |
| C6 | H18 | 1.101694 |
| C6 | H20 | 1.097864 |
| C6 | H19 | 1.100096 |
| C7 | H21 | 1.099416 |
| C7 | H23 | 1.101151 |
| C7 | H22 | 1.101783 |
| Ru8 | C9 | 2.144664 |
| Ru8 | Cl13 | 2.390687 |
| Ru8 | Cl11 | 2.375274 |
| Ru8 | C12 | 1.805948 |
| Ru8 | C10 | 2.318416 |
| C9 | H26 | 1.081637 |
| C9 | C10 | 1.247046 |
| C10 | H27 | 1.078937 |
| C12 | H25 | 1.104334 |
| C12 | H24 | 1.105192 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.62947740 | Eh |
| Nuclear Repulsion | 1238.52254507 | Eh |
| Electronic Energy | -2675.15202246 | Eh |
| One Electron Energy | -4472.79918332 | Eh |
| Two Electron Energy | 1797.64716086 | Eh |
| Potential Energy | -2806.00325602 | Eh |
| Kinetic Energy | 1369.37377863 | Eh |
| Virial Ratio | 2.04911420 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.17780 | 5.10301 | -0.07480 |
| y | 7.37376 | -7.18071 | 0.19305 |
| z | -63.23265 | 61.63901 | -1.59364 |
| μ [Debye] | 4.08476 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.6294774 | Eh |
| Dispersion correction | -0.03508915 | Eh |
| Final Single Point Energy | -1436.66456654 | Eh |
| Nuclear Repulsion | 1238.52254507 | Eh |
| Zero point vibrational energy | 0.20959123 | Eh |
| Total enthalpy | -1436.43700011 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0257501 | Eh |
| Rotational entropy | 0.01533468 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06155926 | Eh |
| Final Gibbs free energy | -1436.49855937 | Eh |
Report data
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