GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-29-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492687 |
| 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 | 1.341405 |
| C1 | N2 | 1.333942 |
| C1 | Ru8 | 2.258709 |
| N2 | C6 | 1.436885 |
| N2 | C3 | 1.459112 |
| C3 | C4 | 1.526273 |
| C3 | H15 | 1.101146 |
| C3 | H14 | 1.104940 |
| C4 | N5 | 1.455646 |
| C4 | H17 | 1.101593 |
| C4 | H16 | 1.105308 |
| N5 | C7 | 1.432988 |
| C6 | H19 | 1.096753 |
| C6 | H20 | 1.102390 |
| C6 | H18 | 1.103923 |
| C7 | H21 | 1.101398 |
| C7 | H23 | 1.099278 |
| C7 | H22 | 1.104702 |
| Ru8 | C9 | 2.113405 |
| Ru8 | C12 | 1.848831 |
| Ru8 | Cl11 | 2.357483 |
| Ru8 | Cl13 | 2.334970 |
| Ru8 | C10 | 2.087058 |
| C9 | H26 | 1.081392 |
| C9 | C10 | 1.256631 |
| C10 | H27 | 1.084590 |
| C12 | H24 | 1.107695 |
| C12 | H25 | 1.103492 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.59580162 | Eh |
| Nuclear Repulsion | 1234.36815775 | Eh |
| Electronic Energy | -2670.96395937 | Eh |
| One Electron Energy | -4464.05970263 | Eh |
| Two Electron Energy | 1793.09574325 | Eh |
| Potential Energy | -2805.87053284 | Eh |
| Kinetic Energy | 1369.27473122 | Eh |
| Virial Ratio | 2.04916550 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.20352 | 23.75281 | -2.45071 |
| y | 7.72304 | -8.13695 | -0.41391 |
| z | -75.31370 | 73.96179 | -1.35191 |
| μ [Debye] | 7.19151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.59580162 | Eh |
| Dispersion correction | -0.03459969 | Eh |
| Final Single Point Energy | -1436.63040131 | Eh |
| Nuclear Repulsion | 1234.36815775 | Eh |
| Zero point vibrational energy | 0.20943415 | Eh |
| Total enthalpy | -1436.40332553 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02492733 | Eh |
| Rotational entropy | 0.01536326 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06076507 | Eh |
| Final Gibbs free energy | -1436.46409059 | Eh |
Report data
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