GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-22-nebtsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472547 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C14H26NPPt |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391056 |
| C1 | C6 | 1.388800 |
| C1 | H16 | 1.092684 |
| C2 | H14 | 1.094218 |
| C2 | C3 | 1.400958 |
| C3 | C7 | 1.508374 |
| C3 | C4 | 1.416680 |
| C4 | C5 | 1.420066 |
| C4 | Pt10 | 2.112704 |
| C5 | C6 | 1.398106 |
| C5 | C12 | 1.510748 |
| C6 | H15 | 1.094027 |
| C7 | H19 | 1.098214 |
| C7 | H20 | 1.100918 |
| C7 | C8 | 1.525730 |
| C8 | H24 | 1.103703 |
| C8 | H21 | 1.116414 |
| C8 | N9 | 1.447097 |
| N9 | C26 | 1.439274 |
| N9 | C25 | 1.440002 |
| Pt10 | P13 | 2.259565 |
| Pt10 | H43 | 1.683946 |
| Pt10 | H30 | 1.653579 |
| Pt10 | C11 | 2.226764 |
| C11 | H29 | 1.103819 |
| C11 | H27 | 1.097488 |
| C11 | H28 | 1.099904 |
| C12 | H17 | 1.104075 |
| C12 | H18 | 1.101971 |
| C12 | P13 | 1.830988 |
| P13 | C23 | 1.821564 |
| P13 | C22 | 1.822050 |
| C22 | H41 | 1.099015 |
| C22 | H40 | 1.100709 |
| C22 | H42 | 1.099366 |
| C23 | H37 | 1.100626 |
| C23 | H38 | 1.099240 |
| C23 | H39 | 1.099211 |
| C25 | H33 | 1.115007 |
| C25 | H32 | 1.099354 |
| C25 | H31 | 1.100966 |
| C26 | H35 | 1.114724 |
| C26 | H36 | 1.101245 |
| C26 | H34 | 1.101302 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.19163240 | Eh |
| Nuclear Repulsion | 1632.39774932 | Eh |
| Electronic Energy | -2695.58938173 | Eh |
| One Electron Energy | -4741.67348023 | Eh |
| Two Electron Energy | 2046.08409850 | Eh |
| Potential Energy | -2039.48217193 | Eh |
| Kinetic Energy | 976.29053953 | Eh |
| Virial Ratio | 2.08901151 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 63.45793 | -64.60920 | -1.15128 |
| y | 130.33538 | -130.91562 | -0.58024 |
| z | 75.05320 | -74.18573 | 0.86747 |
| μ [Debye] | 3.94970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.1916324 | Eh |
| Dispersion correction | -0.05447229 | Eh |
| Final Single Point Energy | -1063.24610469 | Eh |
| Nuclear Repulsion | 1632.39774932 | Eh |
| Zero point vibrational energy | 0.3667738 | Eh |
| Total enthalpy | -1062.85731434 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0317688 | Eh |
| Rotational entropy | 0.01616154 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.0688819 | Eh |
| Final Gibbs free energy | -1062.92619624 | Eh |
Report data
This HTML file
