GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-23-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472788 |
| 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 | 1.391444 |
| C1 | H16 | 1.092825 |
| C1 | C6 | 1.392671 |
| C2 | H14 | 1.094593 |
| C2 | C3 | 1.402282 |
| C3 | C7 | 1.506224 |
| C3 | C4 | 1.409483 |
| C4 | C5 | 1.416043 |
| C4 | Pt10 | 2.110895 |
| C5 | C6 | 1.396927 |
| C5 | C12 | 1.509238 |
| C6 | H15 | 1.094106 |
| C7 | H19 | 1.099480 |
| C7 | H20 | 1.100809 |
| C7 | C8 | 1.531348 |
| C8 | N9 | 1.459225 |
| C8 | H24 | 1.100766 |
| C8 | H21 | 1.111031 |
| N9 | C25 | 1.450558 |
| N9 | C26 | 1.448538 |
| Pt10 | P13 | 2.343341 |
| Pt10 | H30 | 1.562285 |
| Pt10 | H43 | 1.638616 |
| Pt10 | C11 | 2.099640 |
| C11 | H27 | 1.099152 |
| C11 | H28 | 1.101554 |
| C11 | H29 | 1.100708 |
| C12 | H17 | 1.104208 |
| C12 | H18 | 1.102357 |
| C12 | P13 | 1.845444 |
| P13 | C23 | 1.829702 |
| P13 | C22 | 1.827439 |
| C22 | H41 | 1.099444 |
| C22 | H40 | 1.100823 |
| C22 | H42 | 1.099750 |
| C23 | H37 | 1.100989 |
| C23 | H38 | 1.099154 |
| C23 | H39 | 1.099558 |
| C25 | H33 | 1.111007 |
| C25 | H31 | 1.098683 |
| C25 | H32 | 1.097228 |
| C26 | H35 | 1.111516 |
| C26 | H36 | 1.097520 |
| C26 | H34 | 1.099547 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.18738165 | Eh |
| Nuclear Repulsion | 1698.66820252 | Eh |
| Electronic Energy | -2761.85558417 | Eh |
| One Electron Energy | -4873.74482087 | Eh |
| Two Electron Energy | 2111.88923670 | Eh |
| Potential Energy | -2039.31069429 | Eh |
| Kinetic Energy | 976.12331264 | Eh |
| Virial Ratio | 2.08919372 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.78364 | 6.03453 | -0.74912 |
| y | 114.48141 | -115.21782 | -0.73641 |
| z | 97.44691 | -96.02238 | 1.42453 |
| μ [Debye] | 4.49887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.18738165 | Eh |
| Dispersion correction | -0.05957719 | Eh |
| Final Single Point Energy | -1063.25165184 | Eh |
| Nuclear Repulsion | 1698.66820252 | Eh |
| Zero point vibrational energy | 0.36853291 | Eh |
| Total enthalpy | -1062.85609268 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03061096 | Eh |
| Rotational entropy | 0.01595577 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06751829 | Eh |
| Final Gibbs free energy | -1062.92361097 | Eh |
Report data
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