GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-11-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472515 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H21N2O2PRu |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N39 | 1.469567 |
| C1 | H16 | 1.107059 |
| C1 | H17 | 1.102842 |
| C1 | C2 | 1.500702 |
| C2 | N3 | 1.338748 |
| C2 | C7 | 1.391141 |
| N3 | C4 | 1.343259 |
| N3 | Ru34 | 2.095197 |
| C4 | C5 | 1.395574 |
| C4 | C8 | 1.496394 |
| C5 | C6 | 1.392511 |
| C5 | H11 | 1.091184 |
| C6 | H12 | 1.092435 |
| C6 | C7 | 1.393932 |
| C7 | H10 | 1.091332 |
| C8 | P9 | 1.862449 |
| C8 | H15 | 1.100295 |
| C8 | H38 | 1.105354 |
| P9 | Ru34 | 2.213624 |
| P9 | C18 | 1.827326 |
| P9 | C19 | 1.823345 |
| C13 | H31 | 1.097757 |
| C13 | N39 | 1.461478 |
| C13 | H29 | 1.107843 |
| C13 | H30 | 1.097244 |
| C14 | N39 | 1.483384 |
| C14 | H28 | 1.106996 |
| C14 | H26 | 1.100488 |
| C14 | H27 | 1.100031 |
| C18 | H21 | 1.101038 |
| C18 | H22 | 1.099142 |
| C18 | H20 | 1.099943 |
| C19 | H25 | 1.100436 |
| C19 | H24 | 1.098910 |
| C19 | H23 | 1.099713 |
| C32 | O33 | 1.160958 |
| C32 | Ru34 | 1.825599 |
| Ru34 | H35 | 1.627460 |
| Ru34 | O36 | 2.148016 |
| Ru34 | N39 | 2.247062 |
| O36 | H37 | 0.962375 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1164.60045342 | Eh |
| Nuclear Repulsion | 1826.65827243 | Eh |
| Electronic Energy | -2991.25872585 | Eh |
| One Electron Energy | -5262.71528327 | Eh |
| Two Electron Energy | 2271.45655743 | Eh |
| Potential Energy | -2259.94287026 | Eh |
| Kinetic Energy | 1095.34241684 | Eh |
| Virial Ratio | 2.06322958 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.54728 | 36.93586 | -1.61143 |
| y | -38.92765 | 37.52965 | -1.39800 |
| z | 9.37850 | -9.65376 | -0.27526 |
| μ [Debye] | 5.46744 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1164.60045342 | Eh |
| Dispersion correction | -0.05388135 | Eh |
| Final Single Point Energy | -1164.65737484 | Eh |
| Nuclear Repulsion | 1826.65827243 | Eh |
| Zero point vibrational energy | 0.31837271 | Eh |
| Total enthalpy | -1164.31487874 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02981338 | Eh |
| Rotational entropy | 0.01587284 | Eh |
| Translational entropy | 0.02067495 | Eh |
| Final entropy | 0.06636118 | Eh |
| Final Gibbs free energy | -1164.38123992 | Eh |
Report data
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