GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-22-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501338 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C14H26NPPt |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391058 |
| C1 | C6 | 1.388799 |
| C1 | H16 | 1.092684 |
| C2 | H14 | 1.094217 |
| C2 | C3 | 1.400956 |
| C3 | C7 | 1.508371 |
| C3 | C4 | 1.416676 |
| C4 | C5 | 1.420065 |
| C4 | Pt10 | 2.112702 |
| C5 | C6 | 1.398108 |
| C5 | C12 | 1.510748 |
| C6 | H15 | 1.094027 |
| C7 | H19 | 1.098216 |
| C7 | H20 | 1.100919 |
| C7 | C8 | 1.525745 |
| C8 | H24 | 1.103695 |
| C8 | H21 | 1.116412 |
| C8 | N9 | 1.447097 |
| N9 | C26 | 1.439273 |
| N9 | C25 | 1.440000 |
| Pt10 | P13 | 2.259551 |
| Pt10 | H43 | 1.683997 |
| Pt10 | H30 | 1.653589 |
| Pt10 | C11 | 2.226837 |
| C11 | H29 | 1.103823 |
| C11 | H27 | 1.097488 |
| C11 | H28 | 1.099899 |
| C12 | H17 | 1.104076 |
| C12 | H18 | 1.101970 |
| C12 | P13 | 1.830992 |
| P13 | C23 | 1.821565 |
| P13 | C22 | 1.822050 |
| C22 | H41 | 1.099016 |
| C22 | H40 | 1.100709 |
| C22 | H42 | 1.099366 |
| C23 | H37 | 1.100626 |
| C23 | H38 | 1.099241 |
| C23 | H39 | 1.099211 |
| C25 | H33 | 1.115008 |
| C25 | H32 | 1.099356 |
| C25 | H31 | 1.100966 |
| C26 | H35 | 1.114724 |
| C26 | H36 | 1.101247 |
| C26 | H34 | 1.101301 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.18936129 | Eh |
| Nuclear Repulsion | 1634.60343318 | Eh |
| Electronic Energy | -2697.79279448 | Eh |
| One Electron Energy | -4746.00248211 | Eh |
| Two Electron Energy | 2048.20968763 | Eh |
| Potential Energy | -2039.48443792 | Eh |
| Kinetic Energy | 976.29507663 | Eh |
| Virial Ratio | 2.08900412 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 63.41732 | -64.56867 | -1.15135 |
| y | 130.31058 | -130.89104 | -0.58045 |
| z | 75.09798 | -74.23070 | 0.86728 |
| μ [Debye] | 3.94979 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.18936129 | Eh |
| Dispersion correction | -0.0544724 | Eh |
| Final Single Point Energy | -1063.24610487 | Eh |
| Nuclear Repulsion | 1634.60343318 | Eh |
| Zero point vibrational energy | 0.3660794 | Eh |
| Total enthalpy | -1062.85533361 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03300575 | Eh |
| Rotational entropy | 0.01615178 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.07010909 | Eh |
| Final Gibbs free energy | -1062.9254427 | Eh |
Report data
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