GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-29-nebtsh-5-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501381 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N5 | 1.339670 |
| C1 | Ru8 | 1.999364 |
| C1 | N2 | 1.336408 |
| N2 | C3 | 1.458604 |
| N2 | C6 | 1.442206 |
| C3 | H15 | 1.099790 |
| C3 | H14 | 1.105698 |
| C3 | C4 | 1.525659 |
| C4 | N5 | 1.454315 |
| C4 | H17 | 1.100110 |
| C4 | H16 | 1.105993 |
| N5 | C7 | 1.439998 |
| C6 | H18 | 1.101965 |
| C6 | H20 | 1.097932 |
| C6 | H19 | 1.099560 |
| C7 | H21 | 1.099348 |
| C7 | H23 | 1.101285 |
| C7 | H22 | 1.101766 |
| Ru8 | C9 | 2.143829 |
| Ru8 | Cl13 | 2.389735 |
| Ru8 | Cl11 | 2.376621 |
| Ru8 | C12 | 1.806169 |
| Ru8 | C10 | 2.317259 |
| C9 | H26 | 1.081646 |
| C9 | C10 | 1.246961 |
| C10 | H27 | 1.078808 |
| C12 | H25 | 1.104317 |
| C12 | H24 | 1.105232 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.62946934 | Eh |
| Nuclear Repulsion | 1238.62128667 | Eh |
| Electronic Energy | -2675.25075601 | Eh |
| One Electron Energy | -4472.98890239 | Eh |
| Two Electron Energy | 1797.73814639 | Eh |
| Potential Energy | -2806.00478286 | Eh |
| Kinetic Energy | 1369.37531352 | Eh |
| Virial Ratio | 2.04911302 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
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 | -1436.62946934 | Eh |
| Dispersion correction | -0.03509208 | Eh |
| Final Single Point Energy | -1436.66456142 | Eh |
| Nuclear Repulsion | 1238.62128667 | Eh |
| Zero point vibrational energy | 0.20960665 | Eh |
| Total enthalpy | -1436.43699267 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02566391 | Eh |
| Rotational entropy | 0.01533424 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06147263 | Eh |
| Final Gibbs free energy | -1436.4984653 | Eh |
Report data
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