GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-22-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472769 |
| 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 | 1.391059 |
| C1 | C6 | 1.388801 |
| C1 | H16 | 1.092684 |
| C2 | H14 | 1.094218 |
| C2 | C3 | 1.400955 |
| C3 | C7 | 1.508369 |
| C3 | C4 | 1.416676 |
| C4 | C5 | 1.420062 |
| C4 | Pt10 | 2.112693 |
| C5 | C6 | 1.398107 |
| C5 | C12 | 1.510747 |
| C6 | H15 | 1.094028 |
| C7 | H19 | 1.098217 |
| C7 | H20 | 1.100918 |
| C7 | C8 | 1.525747 |
| C8 | H24 | 1.103696 |
| C8 | H21 | 1.116413 |
| C8 | N9 | 1.447093 |
| N9 | C26 | 1.439273 |
| N9 | C25 | 1.440000 |
| Pt10 | P13 | 2.259544 |
| Pt10 | H43 | 1.683984 |
| Pt10 | H30 | 1.653594 |
| Pt10 | C11 | 2.226865 |
| C11 | H29 | 1.103814 |
| C11 | H27 | 1.097490 |
| C11 | H28 | 1.099895 |
| C12 | H17 | 1.104076 |
| C12 | H18 | 1.101970 |
| C12 | P13 | 1.830996 |
| P13 | C23 | 1.821561 |
| P13 | C22 | 1.822051 |
| C22 | H41 | 1.099016 |
| C22 | H40 | 1.100708 |
| C22 | H42 | 1.099367 |
| C23 | H37 | 1.100626 |
| C23 | H38 | 1.099241 |
| C23 | H39 | 1.099210 |
| C25 | H33 | 1.115009 |
| C25 | H32 | 1.099356 |
| C25 | H31 | 1.100966 |
| C26 | H35 | 1.114724 |
| C26 | H36 | 1.101248 |
| C26 | H34 | 1.101302 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.18876666 | Eh |
| Nuclear Repulsion | 1634.87726820 | Eh |
| Electronic Energy | -2698.06603486 | Eh |
| One Electron Energy | -4746.56270649 | Eh |
| Two Electron Energy | 2048.49667163 | Eh |
| Potential Energy | -2039.47729544 | Eh |
| Kinetic Energy | 976.28852878 | Eh |
| Virial Ratio | 2.08901082 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 63.52000 | -64.66956 | -1.14956 |
| y | 130.30107 | -130.88214 | -0.58107 |
| z | 75.01940 | -74.15021 | 0.86918 |
| μ [Debye] | 3.94970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.18876666 | Eh |
| Dispersion correction | -0.05447303 | Eh |
| Final Single Point Energy | -1063.2461046 | Eh |
| Nuclear Repulsion | 1634.8772682 | Eh |
| Zero point vibrational energy | 0.36592364 | Eh |
| Total enthalpy | -1062.8548354 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.033481 | Eh |
| Rotational entropy | 0.01614929 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.07058185 | Eh |
| Final Gibbs free energy | -1062.92541725 | Eh |
Report data
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