GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-22-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472334 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C14H26NPPt |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391065 |
| C1 | C6 | 1.388806 |
| C1 | H16 | 1.092685 |
| C2 | H14 | 1.094218 |
| C2 | C3 | 1.400947 |
| C3 | C7 | 1.508355 |
| C3 | C4 | 1.416667 |
| C4 | C5 | 1.420048 |
| C4 | Pt10 | 2.112696 |
| C5 | C6 | 1.398106 |
| C5 | C12 | 1.510757 |
| C6 | H15 | 1.094027 |
| C7 | H19 | 1.098218 |
| C7 | H20 | 1.100918 |
| C7 | C8 | 1.525724 |
| C8 | H24 | 1.103694 |
| C8 | H21 | 1.116410 |
| C8 | N9 | 1.447069 |
| N9 | C26 | 1.439276 |
| N9 | C25 | 1.439986 |
| Pt10 | P13 | 2.259516 |
| Pt10 | H43 | 1.684006 |
| Pt10 | H30 | 1.653586 |
| Pt10 | C11 | 2.226903 |
| C11 | H29 | 1.103831 |
| C11 | H27 | 1.097485 |
| C11 | H28 | 1.099866 |
| C12 | H17 | 1.104073 |
| C12 | H18 | 1.101970 |
| C12 | P13 | 1.831018 |
| P13 | C23 | 1.821558 |
| P13 | C22 | 1.822043 |
| C22 | H41 | 1.099013 |
| C22 | H40 | 1.100709 |
| C22 | H42 | 1.099366 |
| C23 | H37 | 1.100624 |
| C23 | H38 | 1.099241 |
| C23 | H39 | 1.099210 |
| C25 | H33 | 1.115007 |
| C25 | H32 | 1.099358 |
| C25 | H31 | 1.100970 |
| C26 | H35 | 1.114728 |
| C26 | H36 | 1.101245 |
| C26 | H34 | 1.101303 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.18973651 | Eh |
| Nuclear Repulsion | 1625.77018683 | Eh |
| Electronic Energy | -2688.95992334 | Eh |
| One Electron Energy | -4728.53929559 | Eh |
| Two Electron Energy | 2039.57937225 | Eh |
| Potential Energy | -2039.00178576 | Eh |
| Kinetic Energy | 975.81204925 | Eh |
| Virial Ratio | 2.08954356 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 63.37201 | -64.52270 | -1.15069 |
| y | 130.53781 | -131.11777 | -0.57996 |
| z | 74.93379 | -74.06375 | 0.87003 |
| μ [Debye] | 3.95198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.18973651 | Eh |
| Dispersion correction | -0.05447157 | Eh |
| Final Single Point Energy | -1063.24610391 | Eh |
| Nuclear Repulsion | 1625.77018683 | Eh |
| Zero point vibrational energy | 0.36676846 | Eh |
| Total enthalpy | -1062.857468 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03177665 | Eh |
| Rotational entropy | 0.01616155 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06888976 | Eh |
| Final Gibbs free energy | -1062.92420039 | Eh |
Report data
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