GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-23-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472818 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C14H26NPPt |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391445 |
| C1 | H16 | 1.092826 |
| C1 | C6 | 1.392672 |
| C2 | H14 | 1.094593 |
| C2 | C3 | 1.402274 |
| C3 | C7 | 1.506217 |
| C3 | C4 | 1.409481 |
| C4 | C5 | 1.416046 |
| C4 | Pt10 | 2.110864 |
| C5 | C6 | 1.396929 |
| C5 | C12 | 1.509258 |
| C6 | H15 | 1.094106 |
| C7 | H19 | 1.099469 |
| C7 | H20 | 1.100812 |
| C7 | C8 | 1.531372 |
| C8 | N9 | 1.459212 |
| C8 | H24 | 1.100768 |
| C8 | H21 | 1.111037 |
| N9 | C25 | 1.450547 |
| N9 | C26 | 1.448516 |
| Pt10 | P13 | 2.343291 |
| Pt10 | H30 | 1.562343 |
| Pt10 | H43 | 1.638721 |
| Pt10 | C11 | 2.099640 |
| C11 | H27 | 1.099160 |
| C11 | H28 | 1.101552 |
| C11 | H29 | 1.100707 |
| C12 | H17 | 1.104207 |
| C12 | H18 | 1.102355 |
| C12 | P13 | 1.845441 |
| P13 | C23 | 1.829687 |
| P13 | C22 | 1.827435 |
| C22 | H41 | 1.099445 |
| C22 | H40 | 1.100825 |
| C22 | H42 | 1.099749 |
| C23 | H37 | 1.100988 |
| C23 | H38 | 1.099153 |
| C23 | H39 | 1.099552 |
| C25 | H33 | 1.111017 |
| C25 | H31 | 1.098685 |
| C25 | H32 | 1.097230 |
| C26 | H35 | 1.111524 |
| C26 | H36 | 1.097534 |
| C26 | H34 | 1.099546 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.17448066 | Eh |
| Nuclear Repulsion | 1698.34558545 | Eh |
| Electronic Energy | -2761.52006611 | Eh |
| One Electron Energy | -4873.17331074 | Eh |
| Two Electron Energy | 2111.65324462 | Eh |
| Potential Energy | -2039.35888516 | Eh |
| Kinetic Energy | 976.18440449 | Eh |
| Virial Ratio | 2.08911234 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.34948 | 5.60090 | -0.74858 |
| y | 114.35308 | -115.09059 | -0.73750 |
| z | 97.60274 | -96.17932 | 1.42342 |
| μ [Debye] | 4.49720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.17448066 | Eh |
| Dispersion correction | -0.05956524 | Eh |
| Final Single Point Energy | -1063.2516523 | Eh |
| Nuclear Repulsion | 1698.34558545 | Eh |
| Zero point vibrational energy | 0.36647829 | Eh |
| Total enthalpy | -1062.84523782 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0301645 | Eh |
| Rotational entropy | 0.01595649 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06707256 | Eh |
| Final Gibbs free energy | -1062.91231038 | Eh |
Report data
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