GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-23-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492591 |
| 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 | 1.391449 |
| C1 | H16 | 1.092826 |
| C1 | C6 | 1.392673 |
| C2 | H14 | 1.094593 |
| C2 | C3 | 1.402269 |
| C3 | C7 | 1.506211 |
| C3 | C4 | 1.409475 |
| C4 | C5 | 1.416037 |
| C4 | Pt10 | 2.110941 |
| C5 | C6 | 1.396935 |
| C5 | C12 | 1.509250 |
| C6 | H15 | 1.094106 |
| C7 | H19 | 1.099482 |
| C7 | H20 | 1.100810 |
| C7 | C8 | 1.531377 |
| C8 | N9 | 1.459232 |
| C8 | H24 | 1.100769 |
| C8 | H21 | 1.111029 |
| N9 | C25 | 1.450575 |
| N9 | C26 | 1.448557 |
| Pt10 | P13 | 2.343344 |
| Pt10 | H30 | 1.562220 |
| Pt10 | H43 | 1.638635 |
| Pt10 | C11 | 2.099649 |
| C11 | H27 | 1.099158 |
| C11 | H28 | 1.101554 |
| C11 | H29 | 1.100703 |
| C12 | H17 | 1.104210 |
| C12 | H18 | 1.102356 |
| C12 | P13 | 1.845460 |
| P13 | C23 | 1.829703 |
| P13 | C22 | 1.827435 |
| C22 | H41 | 1.099444 |
| C22 | H40 | 1.100823 |
| C22 | H42 | 1.099749 |
| C23 | H37 | 1.100988 |
| C23 | H38 | 1.099158 |
| C23 | H39 | 1.099558 |
| C25 | H33 | 1.111006 |
| C25 | H31 | 1.098683 |
| C25 | H32 | 1.097220 |
| C26 | H35 | 1.111515 |
| C26 | H36 | 1.097522 |
| C26 | H34 | 1.099545 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.19066250 | Eh |
| Nuclear Repulsion | 1704.56210725 | Eh |
| Electronic Energy | -2767.75276975 | Eh |
| One Electron Energy | -4885.81474621 | Eh |
| Two Electron Energy | 2118.06197646 | Eh |
| Potential Energy | -2039.34635853 | Eh |
| Kinetic Energy | 976.15569603 | Eh |
| Virial Ratio | 2.08916095 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.37736 | 5.63144 | -0.74592 |
| y | 114.70218 | -115.43489 | -0.73271 |
| z | 97.22967 | -95.80161 | 1.42806 |
| μ [Debye] | 4.49879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.1906625 | Eh |
| Dispersion correction | -0.05957523 | Eh |
| Final Single Point Energy | -1063.25165312 | Eh |
| Nuclear Repulsion | 1704.56210725 | Eh |
| Zero point vibrational energy | 0.36800742 | Eh |
| Total enthalpy | -1062.86048766 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03046929 | Eh |
| Rotational entropy | 0.01593341 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06735426 | Eh |
| Final Gibbs free energy | -1062.92784193 | Eh |
Report data
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