GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-29-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492552 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N5 | 1.341411 |
| C1 | N2 | 1.333949 |
| C1 | Ru8 | 2.258723 |
| N2 | C6 | 1.436885 |
| N2 | C3 | 1.459111 |
| C3 | C4 | 1.526256 |
| C3 | H15 | 1.101143 |
| C3 | H14 | 1.104943 |
| C4 | N5 | 1.455643 |
| C4 | H17 | 1.101591 |
| C4 | H16 | 1.105311 |
| N5 | C7 | 1.432983 |
| C6 | H19 | 1.096753 |
| C6 | H20 | 1.102388 |
| C6 | H18 | 1.103924 |
| C7 | H21 | 1.101400 |
| C7 | H23 | 1.099269 |
| C7 | H22 | 1.104706 |
| Ru8 | C9 | 2.113393 |
| Ru8 | C12 | 1.848832 |
| Ru8 | Cl11 | 2.357476 |
| Ru8 | Cl13 | 2.334987 |
| Ru8 | C10 | 2.087062 |
| C9 | H26 | 1.081394 |
| C9 | C10 | 1.256658 |
| C10 | H27 | 1.084591 |
| C12 | H24 | 1.107696 |
| C12 | H25 | 1.103492 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.59440949 | Eh |
| Nuclear Repulsion | 1232.84797293 | Eh |
| Electronic Energy | -2669.44238242 | Eh |
| One Electron Energy | -4460.78424353 | Eh |
| Two Electron Energy | 1791.34186111 | Eh |
| Potential Energy | -2805.87453262 | Eh |
| Kinetic Energy | 1369.28012312 | Eh |
| Virial Ratio | 2.04916035 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.20352 | 23.75282 | -2.45070 |
| y | 7.72304 | -8.13696 | -0.41392 |
| z | -75.31370 | 73.96178 | -1.35192 |
| μ [Debye] | 7.19152 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.59440949 | Eh |
| Dispersion correction | -0.03459969 | Eh |
| Final Single Point Energy | -1436.63040135 | Eh |
| Nuclear Repulsion | 1232.84797293 | Eh |
| Zero point vibrational energy | 0.20974417 | Eh |
| Total enthalpy | -1436.40181741 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02483345 | Eh |
| Rotational entropy | 0.01537474 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.06068267 | Eh |
| Final Gibbs free energy | -1436.46250008 | Eh |
Report data
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