GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-22-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472787 |
| 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 | 1.391062 |
| C1 | C6 | 1.388802 |
| C1 | H16 | 1.092685 |
| C2 | H14 | 1.094219 |
| C2 | C3 | 1.400952 |
| C3 | C7 | 1.508364 |
| C3 | C4 | 1.416668 |
| C4 | C5 | 1.420057 |
| C4 | Pt10 | 2.112675 |
| C5 | C6 | 1.398108 |
| C5 | C12 | 1.510744 |
| C6 | H15 | 1.094028 |
| C7 | H19 | 1.098225 |
| C7 | H20 | 1.100920 |
| C7 | C8 | 1.525779 |
| C8 | H24 | 1.103681 |
| C8 | H21 | 1.116415 |
| C8 | N9 | 1.447091 |
| N9 | C26 | 1.439273 |
| N9 | C25 | 1.439995 |
| Pt10 | P13 | 2.259516 |
| Pt10 | H43 | 1.684038 |
| Pt10 | H30 | 1.653615 |
| Pt10 | C11 | 2.227024 |
| C11 | H29 | 1.103808 |
| C11 | H27 | 1.097492 |
| C11 | H28 | 1.099881 |
| C12 | H17 | 1.104077 |
| C12 | H18 | 1.101970 |
| C12 | P13 | 1.831011 |
| P13 | C23 | 1.821563 |
| P13 | C22 | 1.822052 |
| C22 | H41 | 1.099016 |
| C22 | H40 | 1.100709 |
| C22 | H42 | 1.099366 |
| C23 | H37 | 1.100627 |
| C23 | H38 | 1.099241 |
| C23 | H39 | 1.099211 |
| C25 | H33 | 1.115010 |
| C25 | H32 | 1.099358 |
| C25 | H31 | 1.100967 |
| C26 | H35 | 1.114725 |
| C26 | H36 | 1.101250 |
| C26 | H34 | 1.101301 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.18962261 | Eh |
| Nuclear Repulsion | 1634.53701786 | Eh |
| Electronic Energy | -2697.72664047 | Eh |
| One Electron Energy | -4745.87664537 | Eh |
| Two Electron Energy | 2048.15000490 | Eh |
| Potential Energy | -2039.47903134 | Eh |
| Kinetic Energy | 976.28940872 | Eh |
| Virial Ratio | 2.08901071 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 63.45793 | -64.60921 | -1.15128 |
| y | 130.33538 | -130.91562 | -0.58024 |
| z | 75.05320 | -74.18573 | 0.86746 |
| μ [Debye] | 3.94971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.18962261 | Eh |
| Dispersion correction | -0.05447229 | Eh |
| Final Single Point Energy | -1063.24610469 | Eh |
| Nuclear Repulsion | 1634.53701786 | Eh |
| Zero point vibrational energy | 0.36612302 | Eh |
| Total enthalpy | -1062.8556026 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03275591 | Eh |
| Rotational entropy | 0.01615222 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06985969 | Eh |
| Final Gibbs free energy | -1062.92546229 | Eh |
Report data
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