GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-23-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472770 |
| 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 | 1.391443 |
| C1 | H16 | 1.092826 |
| C1 | C6 | 1.392673 |
| C2 | H14 | 1.094593 |
| C2 | C3 | 1.402276 |
| C3 | C7 | 1.506224 |
| C3 | C4 | 1.409484 |
| C4 | C5 | 1.416044 |
| C4 | Pt10 | 2.110882 |
| C5 | C6 | 1.396932 |
| C5 | C12 | 1.509249 |
| C6 | H15 | 1.094106 |
| C7 | H19 | 1.099487 |
| C7 | H20 | 1.100810 |
| C7 | C8 | 1.531361 |
| C8 | H24 | 1.100769 |
| C8 | H21 | 1.111034 |
| C8 | N9 | 1.459215 |
| N9 | C26 | 1.448549 |
| N9 | C25 | 1.450565 |
| Pt10 | P13 | 2.343289 |
| Pt10 | H30 | 1.562311 |
| Pt10 | H43 | 1.638699 |
| Pt10 | C11 | 2.099635 |
| C11 | H27 | 1.099154 |
| C11 | H28 | 1.101549 |
| C11 | H29 | 1.100709 |
| C12 | H17 | 1.104208 |
| C12 | H18 | 1.102357 |
| C12 | P13 | 1.845464 |
| P13 | C23 | 1.829704 |
| P13 | C22 | 1.827429 |
| C22 | H41 | 1.099443 |
| C22 | H40 | 1.100824 |
| C22 | H42 | 1.099749 |
| C23 | H37 | 1.100989 |
| C23 | H38 | 1.099157 |
| C23 | H39 | 1.099554 |
| C25 | H31 | 1.098683 |
| C25 | H32 | 1.097223 |
| C25 | H33 | 1.111005 |
| C26 | H36 | 1.097525 |
| C26 | H35 | 1.111514 |
| C26 | H34 | 1.099543 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.18927287 | Eh |
| Nuclear Repulsion | 1702.15159567 | Eh |
| Electronic Energy | -2765.34086855 | Eh |
| One Electron Energy | -4880.93721329 | Eh |
| Two Electron Energy | 2115.59634474 | Eh |
| Potential Energy | -2039.35952588 | Eh |
| Kinetic Energy | 976.17025301 | Eh |
| Virial Ratio | 2.08914328 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.98278 | 5.23982 | -0.74296 |
| y | 115.09044 | -115.81664 | -0.72620 |
| z | 96.78035 | -95.34744 | 1.43291 |
| μ [Debye] | 4.49876 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.18927287 | Eh |
| Dispersion correction | -0.05957544 | Eh |
| Final Single Point Energy | -1063.25165471 | Eh |
| Nuclear Repulsion | 1702.15159567 | Eh |
| Zero point vibrational energy | 0.36811875 | Eh |
| Total enthalpy | -1062.85861396 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03084075 | Eh |
| Rotational entropy | 0.01594165 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06773396 | Eh |
| Final Gibbs free energy | -1062.92634793 | Eh |
Report data
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