GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-11-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472322 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H21N2O2PRu |
| Calculation type: | Geometry optimization TS |
| 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 | 1.477536 |
| C1 | C2 | 1.500580 |
| C2 | N3 | 1.334773 |
| C2 | C7 | 1.388590 |
| N3 | C4 | 1.353809 |
| N3 | Ru34 | 2.097928 |
| C4 | C5 | 1.407515 |
| C4 | C8 | 1.456836 |
| C5 | C6 | 1.387162 |
| C5 | H11 | 1.090998 |
| C6 | H12 | 1.093011 |
| C6 | C7 | 1.400349 |
| C7 | H10 | 1.090743 |
| C8 | H38 | 1.341764 |
| C8 | P9 | 1.824168 |
| C8 | H15 | 1.097234 |
| P9 | C19 | 1.826130 |
| P9 | C18 | 1.828082 |
| P9 | Ru34 | 2.245144 |
| C13 | H31 | 1.097184 |
| C13 | N39 | 1.462043 |
| C13 | H29 | 1.107580 |
| C13 | H30 | 1.097244 |
| C14 | H27 | 1.097121 |
| C14 | N39 | 1.465220 |
| C14 | H26 | 1.107088 |
| C14 | H28 | 1.097196 |
| C18 | H21 | 1.100706 |
| C18 | H22 | 1.098818 |
| C18 | H20 | 1.100350 |
| C19 | H25 | 1.100635 |
| C19 | H24 | 1.098401 |
| C19 | H23 | 1.099589 |
| C32 | O33 | 1.160780 |
| C32 | Ru34 | 1.826555 |
| Ru34 | H35 | 1.597119 |
| Ru34 | O36 | 2.249232 |
| Ru34 | N39 | 2.228133 |
| O36 | H38 | 1.326902 |
| O36 | H37 | 0.962650 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1164.59389262 | Eh |
| Nuclear Repulsion | 1816.29930466 | Eh |
| Electronic Energy | -2980.89319728 | Eh |
| One Electron Energy | -5242.02822513 | Eh |
| Two Electron Energy | 2261.13502786 | Eh |
| Potential Energy | -2259.38131064 | Eh |
| Kinetic Energy | 1094.78741802 | Eh |
| Virial Ratio | 2.06376258 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.58359 | 38.33083 | -1.25276 |
| y | -39.35096 | 38.71514 | -0.63581 |
| z | 8.01446 | -8.07080 | -0.05634 |
| μ [Debye] | 3.57377 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1164.59389262 | Eh |
| Dispersion correction | -0.05416322 | Eh |
| Final Single Point Energy | -1164.65064891 | Eh |
| Nuclear Repulsion | 1816.29930466 | Eh |
| Zero point vibrational energy | 0.31594104 | Eh |
| Total enthalpy | -1164.31305514 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02886552 | Eh |
| Rotational entropy | 0.01586997 | Eh |
| Translational entropy | 0.02067495 | Eh |
| Final entropy | 0.06541044 | Eh |
| Final Gibbs free energy | -1164.37673031 | Eh |
Report data
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