GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-11-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472626 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H21N2O2PRu |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H17 | 1.101829 |
| C1 | H16 | 1.106496 |
| C1 | N39 | 1.477529 |
| C1 | C2 | 1.500581 |
| C2 | N3 | 1.334778 |
| C2 | C7 | 1.388588 |
| N3 | C4 | 1.353808 |
| N3 | Ru34 | 2.097924 |
| C4 | C5 | 1.407513 |
| C4 | C8 | 1.456842 |
| C5 | C6 | 1.387163 |
| C5 | H11 | 1.090999 |
| C6 | H12 | 1.093011 |
| C6 | C7 | 1.400349 |
| C7 | H10 | 1.090743 |
| C8 | H38 | 1.341659 |
| C8 | P9 | 1.824200 |
| C8 | H15 | 1.097234 |
| P9 | C19 | 1.826125 |
| P9 | C18 | 1.828081 |
| P9 | Ru34 | 2.245159 |
| C13 | H31 | 1.097183 |
| C13 | N39 | 1.462042 |
| C13 | H29 | 1.107580 |
| C13 | H30 | 1.097243 |
| C14 | H27 | 1.097117 |
| C14 | N39 | 1.465220 |
| C14 | H26 | 1.107089 |
| C14 | H28 | 1.097193 |
| C18 | H21 | 1.100705 |
| C18 | H22 | 1.098817 |
| C18 | H20 | 1.100349 |
| C19 | H25 | 1.100635 |
| C19 | H24 | 1.098402 |
| C19 | H23 | 1.099589 |
| C32 | O33 | 1.160780 |
| C32 | Ru34 | 1.826547 |
| Ru34 | H35 | 1.597139 |
| Ru34 | O36 | 2.249226 |
| Ru34 | N39 | 2.228082 |
| O36 | H38 | 1.327042 |
| O36 | H37 | 0.962654 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1164.59524945 | Eh |
| Nuclear Repulsion | 1826.64606183 | Eh |
| Electronic Energy | -2991.24131129 | Eh |
| One Electron Energy | -5262.63973483 | Eh |
| Two Electron Energy | 2271.39842354 | Eh |
| Potential Energy | -2259.95033141 | Eh |
| Kinetic Energy | 1095.35508196 | Eh |
| Virial Ratio | 2.06321253 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.55232 | 38.29995 | -1.25237 |
| y | -39.36865 | 38.73154 | -0.63711 |
| z | 8.07541 | -8.13040 | -0.05499 |
| μ [Debye] | 3.57425 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1164.59524945 | Eh |
| Dispersion correction | -0.05416352 | Eh |
| Final Single Point Energy | -1164.65064894 | Eh |
| Nuclear Repulsion | 1826.64606183 | Eh |
| Zero point vibrational energy | 0.31594657 | Eh |
| Total enthalpy | -1164.31261654 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02886026 | Eh |
| Rotational entropy | 0.01587315 | Eh |
| Translational entropy | 0.02067495 | Eh |
| Final entropy | 0.06540836 | Eh |
| Final Gibbs free energy | -1164.3780249 | Eh |
Report data
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