GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-22-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492545 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C14H26NPPt |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391059 |
| C1 | C6 | 1.388799 |
| C1 | H16 | 1.092684 |
| C2 | H14 | 1.094218 |
| C2 | C3 | 1.400952 |
| C3 | C7 | 1.508365 |
| C3 | C4 | 1.416681 |
| C4 | C5 | 1.420064 |
| C4 | Pt10 | 2.112753 |
| C5 | C6 | 1.398109 |
| C5 | C12 | 1.510744 |
| C6 | H15 | 1.094028 |
| C7 | H19 | 1.098215 |
| C7 | H20 | 1.100919 |
| C7 | C8 | 1.525747 |
| C8 | H24 | 1.103696 |
| C8 | H21 | 1.116413 |
| C8 | N9 | 1.447099 |
| N9 | C26 | 1.439276 |
| N9 | C25 | 1.440001 |
| Pt10 | P13 | 2.259555 |
| Pt10 | H43 | 1.683940 |
| Pt10 | H30 | 1.653649 |
| Pt10 | C11 | 2.226689 |
| C11 | H29 | 1.103787 |
| C11 | H27 | 1.097488 |
| C11 | H28 | 1.099900 |
| C12 | H17 | 1.104076 |
| C12 | H18 | 1.101969 |
| C12 | P13 | 1.830984 |
| P13 | C23 | 1.821565 |
| P13 | C22 | 1.822052 |
| C22 | H41 | 1.099015 |
| C22 | H40 | 1.100709 |
| C22 | H42 | 1.099367 |
| C23 | H37 | 1.100627 |
| C23 | H38 | 1.099241 |
| C23 | H39 | 1.099211 |
| C25 | H33 | 1.115007 |
| C25 | H32 | 1.099356 |
| C25 | H31 | 1.100966 |
| C26 | H35 | 1.114723 |
| C26 | H36 | 1.101247 |
| C26 | H34 | 1.101301 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.18944342 | Eh |
| Nuclear Repulsion | 1634.54727609 | Eh |
| Electronic Energy | -2697.73671951 | Eh |
| One Electron Energy | -4745.90293744 | Eh |
| Two Electron Energy | 2048.16621793 | Eh |
| Potential Energy | -2039.49449702 | Eh |
| Kinetic Energy | 976.30505360 | Eh |
| Virial Ratio | 2.08899308 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 63.46288 | -64.61455 | -1.15167 |
| y | 130.31262 | -130.89302 | -0.58041 |
| z | 75.12369 | -74.25636 | 0.86733 |
| μ [Debye] | 3.95040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.18944342 | Eh |
| Dispersion correction | -0.05446972 | Eh |
| Final Single Point Energy | -1063.24610472 | Eh |
| Nuclear Repulsion | 1634.54727609 | Eh |
| Zero point vibrational energy | 0.36620792 | Eh |
| Total enthalpy | -1062.85529334 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03292005 | Eh |
| Rotational entropy | 0.01615172 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.07002334 | Eh |
| Final Gibbs free energy | -1062.92531668 | Eh |
Report data
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