GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-29-nebtsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472554 |
| 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 | N5 | 1.339855 |
| C1 | Ru8 | 2.000510 |
| C1 | N2 | 1.335516 |
| N2 | C3 | 1.458531 |
| N2 | C6 | 1.442883 |
| C3 | H15 | 1.099866 |
| C3 | H14 | 1.105540 |
| C3 | C4 | 1.526414 |
| C4 | N5 | 1.454293 |
| C4 | H17 | 1.100229 |
| C4 | H16 | 1.105878 |
| N5 | C7 | 1.439718 |
| C6 | H18 | 1.101391 |
| C6 | H20 | 1.097818 |
| C6 | H19 | 1.100668 |
| C7 | H21 | 1.099428 |
| C7 | H23 | 1.101065 |
| C7 | H22 | 1.101796 |
| Ru8 | C9 | 2.145729 |
| Ru8 | Cl13 | 2.391344 |
| Ru8 | Cl11 | 2.374909 |
| Ru8 | C12 | 1.805772 |
| Ru8 | C10 | 2.319665 |
| C9 | H26 | 1.081703 |
| C9 | C10 | 1.246728 |
| C10 | H27 | 1.078759 |
| C12 | H25 | 1.104264 |
| C12 | H24 | 1.105189 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.62947472 | Eh |
| Nuclear Repulsion | 1238.38373319 | Eh |
| Electronic Energy | -2675.01320791 | Eh |
| One Electron Energy | -4472.52844789 | Eh |
| Two Electron Energy | 1797.51523998 | Eh |
| Potential Energy | -2806.00281887 | Eh |
| Kinetic Energy | 1369.37334415 | Eh |
| Virial Ratio | 2.04911453 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.12503 | 5.05350 | -0.07153 |
| y | 7.44171 | -7.25826 | 0.18345 |
| z | -63.27867 | 61.68258 | -1.59610 |
| μ [Debye] | 4.08771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.62947472 | Eh |
| Dispersion correction | -0.0350835 | Eh |
| Final Single Point Energy | -1436.66455822 | Eh |
| Nuclear Repulsion | 1238.38373319 | Eh |
| Zero point vibrational energy | 0.20957508 | Eh |
| Total enthalpy | -1436.43698925 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0258865 | Eh |
| Rotational entropy | 0.01533526 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06169624 | Eh |
| Final Gibbs free energy | -1436.49868549 | Eh |
Report data
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