GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-22-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492560 |
| 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 | 1.391058 |
| C1 | C6 | 1.388799 |
| C1 | H16 | 1.092684 |
| C2 | H14 | 1.094218 |
| C2 | C3 | 1.400954 |
| C3 | C7 | 1.508361 |
| C3 | C4 | 1.416673 |
| C4 | C5 | 1.420071 |
| C4 | Pt10 | 2.112620 |
| C5 | C6 | 1.398107 |
| C5 | C12 | 1.510743 |
| C6 | H15 | 1.094028 |
| C7 | H19 | 1.098210 |
| C7 | H20 | 1.100918 |
| C7 | C8 | 1.525743 |
| C8 | H24 | 1.103697 |
| C8 | H21 | 1.116414 |
| C8 | N9 | 1.447098 |
| N9 | C26 | 1.439273 |
| N9 | C25 | 1.440000 |
| Pt10 | P13 | 2.259555 |
| Pt10 | H43 | 1.684082 |
| Pt10 | H30 | 1.653478 |
| Pt10 | C11 | 2.227066 |
| C11 | H29 | 1.103834 |
| C11 | H27 | 1.097488 |
| C11 | H28 | 1.099897 |
| C12 | H17 | 1.104076 |
| C12 | H18 | 1.101969 |
| C12 | P13 | 1.830985 |
| P13 | C23 | 1.821565 |
| P13 | C22 | 1.822052 |
| C22 | H41 | 1.099015 |
| C22 | H40 | 1.100709 |
| C22 | H42 | 1.099366 |
| C23 | H37 | 1.100627 |
| C23 | H38 | 1.099239 |
| C23 | H39 | 1.099211 |
| C25 | H33 | 1.115008 |
| C25 | H32 | 1.099355 |
| C25 | H31 | 1.100967 |
| C26 | H35 | 1.114724 |
| C26 | H36 | 1.101246 |
| C26 | H34 | 1.101301 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.18611632 | Eh |
| Nuclear Repulsion | 1634.14073504 | Eh |
| Electronic Energy | -2697.32685136 | Eh |
| One Electron Energy | -4745.00659663 | Eh |
| Two Electron Energy | 2047.67974527 | Eh |
| Potential Energy | -2039.43679641 | Eh |
| Kinetic Energy | 976.25068009 | Eh |
| Virial Ratio | 2.08905032 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 63.47386 | -64.62519 | -1.15133 |
| y | 130.28116 | -130.86176 | -0.58060 |
| z | 75.08261 | -74.21497 | 0.86764 |
| μ [Debye] | 3.95039 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.18611632 | Eh |
| Dispersion correction | -0.05447124 | Eh |
| Final Single Point Energy | -1063.24610476 | Eh |
| Nuclear Repulsion | 1634.14073504 | Eh |
| Zero point vibrational energy | 0.36535771 | Eh |
| Total enthalpy | -1062.85245716 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03396205 | Eh |
| Rotational entropy | 0.01615392 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.07106753 | Eh |
| Final Gibbs free energy | -1062.92352469 | Eh |
Report data
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