GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-29-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472746 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Ru8 | 2.008643 |
| C1 | N5 | 1.340323 |
| C1 | N2 | 1.335142 |
| N2 | C3 | 1.456680 |
| N2 | C6 | 1.438584 |
| C3 | H14 | 1.105194 |
| C3 | H15 | 1.099720 |
| C3 | C4 | 1.527308 |
| C4 | H17 | 1.100129 |
| C4 | N5 | 1.454238 |
| C4 | H16 | 1.105983 |
| N5 | C7 | 1.437572 |
| C6 | H19 | 1.099134 |
| C6 | H20 | 1.098852 |
| C6 | H18 | 1.103542 |
| C7 | H23 | 1.101277 |
| C7 | H21 | 1.099734 |
| C7 | H22 | 1.104248 |
| Ru8 | C12 | 1.802151 |
| Ru8 | C10 | 2.356486 |
| Ru8 | Cl13 | 2.387489 |
| Ru8 | C9 | 2.167128 |
| Ru8 | Cl11 | 2.373913 |
| C9 | H26 | 1.081175 |
| C9 | C10 | 1.241250 |
| C10 | H27 | 1.077413 |
| C12 | H24 | 1.105548 |
| C12 | H25 | 1.104980 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.62974091 | Eh |
| Nuclear Repulsion | 1234.71320219 | Eh |
| Electronic Energy | -2671.34294310 | Eh |
| One Electron Energy | -4465.27515631 | Eh |
| Two Electron Energy | 1793.93221321 | Eh |
| Potential Energy | -2806.01654802 | Eh |
| Kinetic Energy | 1369.38680711 | Eh |
| Virial Ratio | 2.04910441 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.56331 | 5.47548 | -0.08782 |
| y | 9.98930 | -9.74067 | 0.24863 |
| z | -63.10298 | 61.46106 | -1.64192 |
| μ [Debye] | 4.22691 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.62974091 | Eh |
| Dispersion correction | -0.03482027 | Eh |
| Final Single Point Energy | -1436.66456117 | Eh |
| Nuclear Repulsion | 1234.71320219 | Eh |
| Zero point vibrational energy | 0.20949941 | Eh |
| Total enthalpy | -1436.43711503 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02546756 | Eh |
| Rotational entropy | 0.01534649 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06128854 | Eh |
| Final Gibbs free energy | -1436.49840357 | Eh |
Report data
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