GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-22-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472418 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C14H26NPPt |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H16 | 1.092620 |
| C1 | C6 | 1.389595 |
| C1 | C2 | 1.390821 |
| C2 | H14 | 1.093928 |
| C2 | C3 | 1.401488 |
| C3 | C7 | 1.507878 |
| C3 | C4 | 1.415014 |
| C4 | C5 | 1.418829 |
| C4 | Pt10 | 2.054616 |
| C5 | C6 | 1.397355 |
| C5 | C12 | 1.509827 |
| C6 | H15 | 1.093771 |
| C7 | H20 | 1.100696 |
| C7 | H19 | 1.096685 |
| C7 | C8 | 1.525793 |
| C8 | H21 | 1.117452 |
| C8 | H24 | 1.104050 |
| C8 | N9 | 1.445363 |
| N9 | C25 | 1.439363 |
| N9 | C26 | 1.438328 |
| Pt10 | H30 | 1.749946 |
| Pt10 | H43 | 1.748056 |
| Pt10 | P13 | 2.335402 |
| Pt10 | C11 | 2.086546 |
| C11 | H29 | 1.103326 |
| C11 | H28 | 1.103479 |
| C11 | H27 | 1.099087 |
| C12 | H17 | 1.103838 |
| C12 | H18 | 1.101986 |
| C12 | P13 | 1.841422 |
| P13 | C22 | 1.827478 |
| P13 | C23 | 1.825616 |
| C22 | H40 | 1.100909 |
| C22 | H42 | 1.099948 |
| C22 | H41 | 1.099563 |
| C23 | H37 | 1.100842 |
| C23 | H38 | 1.099563 |
| C23 | H39 | 1.099551 |
| C25 | H32 | 1.099380 |
| C25 | H33 | 1.115653 |
| C25 | H31 | 1.101055 |
| C26 | H35 | 1.115533 |
| C26 | H36 | 1.101147 |
| C26 | H34 | 1.101452 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.20014115 | Eh |
| Nuclear Repulsion | 1633.58685614 | Eh |
| Electronic Energy | -2696.78699729 | Eh |
| One Electron Energy | -4744.23115573 | Eh |
| Two Electron Energy | 2047.44415844 | Eh |
| Potential Energy | -2039.51665074 | Eh |
| Kinetic Energy | 976.31650959 | Eh |
| Virial Ratio | 2.08899126 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.47937 | -61.92591 | -1.44653 |
| y | 129.11832 | -129.80778 | -0.68946 |
| z | 91.29514 | -90.10153 | 1.19361 |
| μ [Debye] | 5.07884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.20014115 | Eh |
| Dispersion correction | -0.05425722 | Eh |
| Final Single Point Energy | -1063.26006327 | Eh |
| Nuclear Repulsion | 1633.58685614 | Eh |
| Zero point vibrational energy | 0.36826267 | Eh |
| Total enthalpy | -1062.86901301 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03357873 | Eh |
| Rotational entropy | 0.01616966 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.07069995 | Eh |
| Final Gibbs free energy | -1062.93971296 | Eh |
Report data
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