GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-23-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472740 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C14H26NPPt |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391554 |
| C1 | H16 | 1.092896 |
| C1 | C6 | 1.392775 |
| C2 | H14 | 1.094641 |
| C2 | C3 | 1.402063 |
| C3 | C7 | 1.506288 |
| C3 | C4 | 1.409528 |
| C4 | C5 | 1.415749 |
| C4 | Pt10 | 2.110335 |
| C5 | C6 | 1.397060 |
| C5 | C12 | 1.509334 |
| C6 | H15 | 1.094021 |
| C7 | H19 | 1.099331 |
| C7 | H20 | 1.100825 |
| C7 | C8 | 1.531314 |
| C8 | H24 | 1.100644 |
| C8 | H21 | 1.111005 |
| C8 | N9 | 1.459132 |
| N9 | C26 | 1.448693 |
| N9 | C25 | 1.450510 |
| Pt10 | P13 | 2.343764 |
| Pt10 | H30 | 1.561938 |
| Pt10 | H43 | 1.638838 |
| Pt10 | C11 | 2.099944 |
| C11 | H27 | 1.099123 |
| C11 | H28 | 1.101641 |
| C11 | H29 | 1.100685 |
| C12 | H17 | 1.104330 |
| C12 | H18 | 1.102329 |
| C12 | P13 | 1.845569 |
| P13 | C23 | 1.830075 |
| P13 | C22 | 1.827324 |
| C22 | H41 | 1.099338 |
| C22 | H40 | 1.100764 |
| C22 | H42 | 1.099630 |
| C23 | H37 | 1.100994 |
| C23 | H38 | 1.099062 |
| C23 | H39 | 1.099635 |
| C25 | H31 | 1.098572 |
| C25 | H32 | 1.097316 |
| C25 | H33 | 1.111063 |
| C26 | H36 | 1.097561 |
| C26 | H35 | 1.111383 |
| C26 | H34 | 1.099604 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.19209316 | Eh |
| Nuclear Repulsion | 1705.88012516 | Eh |
| Electronic Energy | -2769.07221832 | Eh |
| One Electron Energy | -4888.46765145 | Eh |
| Two Electron Energy | 2119.39543313 | Eh |
| Potential Energy | -2039.33518890 | Eh |
| Kinetic Energy | 976.14309574 | Eh |
| Virial Ratio | 2.08917647 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.99110 | 5.23554 | -0.75556 |
| y | 114.73527 | -115.46442 | -0.72915 |
| z | 97.11641 | -95.69317 | 1.42324 |
| μ [Debye] | 4.49556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.19209316 | Eh |
| Dispersion correction | -0.0595338 | Eh |
| Final Single Point Energy | -1063.25162696 | Eh |
| Nuclear Repulsion | 1705.88012516 | Eh |
| Zero point vibrational energy | 0.36791376 | Eh |
| Total enthalpy | -1062.86219006 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03052197 | Eh |
| Rotational entropy | 0.01592662 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06740016 | Eh |
| Final Gibbs free energy | -1062.92959022 | Eh |
Report data
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