GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-22-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472739 |
| 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 | 1.391009 |
| C1 | C6 | 1.388792 |
| C1 | H16 | 1.092770 |
| C2 | H14 | 1.094271 |
| C2 | C3 | 1.401049 |
| C3 | C7 | 1.508627 |
| C3 | C4 | 1.416788 |
| C4 | C5 | 1.419889 |
| C4 | Pt10 | 2.112597 |
| C5 | C12 | 1.511127 |
| C5 | C6 | 1.397841 |
| C6 | H15 | 1.094009 |
| C7 | H19 | 1.098334 |
| C7 | H20 | 1.100857 |
| C7 | C8 | 1.525808 |
| C8 | H24 | 1.103662 |
| C8 | H21 | 1.116167 |
| C8 | N9 | 1.447078 |
| N9 | C26 | 1.439136 |
| N9 | C25 | 1.439941 |
| Pt10 | P13 | 2.259935 |
| Pt10 | H43 | 1.683484 |
| Pt10 | H30 | 1.653394 |
| Pt10 | C11 | 2.227230 |
| C11 | H29 | 1.104032 |
| C11 | H27 | 1.097452 |
| C11 | H28 | 1.099971 |
| C12 | H18 | 1.101855 |
| C12 | H17 | 1.104261 |
| C12 | P13 | 1.831587 |
| P13 | C23 | 1.822222 |
| P13 | C22 | 1.822277 |
| C22 | H41 | 1.099039 |
| C22 | H40 | 1.100610 |
| C22 | H42 | 1.099564 |
| C23 | H37 | 1.100625 |
| C23 | H38 | 1.099566 |
| C23 | H39 | 1.099033 |
| C25 | H33 | 1.115163 |
| C25 | H32 | 1.099259 |
| C25 | H31 | 1.101102 |
| C26 | H35 | 1.114930 |
| C26 | H36 | 1.101100 |
| C26 | H34 | 1.101282 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.19159210 | Eh |
| Nuclear Repulsion | 1632.97562467 | Eh |
| Electronic Energy | -2696.16721677 | Eh |
| One Electron Energy | -4742.82512480 | Eh |
| Two Electron Energy | 2046.65790804 | Eh |
| Potential Energy | -2039.47728489 | Eh |
| Kinetic Energy | 976.28569279 | Eh |
| Virial Ratio | 2.08901687 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 63.73626 | -64.88439 | -1.14814 |
| y | 130.12924 | -130.70820 | -0.57896 |
| z | 76.42610 | -75.54193 | 0.88417 |
| μ [Debye] | 3.96649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.1915921 | Eh |
| Dispersion correction | -0.05449073 | Eh |
| Final Single Point Energy | -1063.24608283 | Eh |
| Nuclear Repulsion | 1632.97562467 | Eh |
| Zero point vibrational energy | 0.36673168 | Eh |
| Total enthalpy | -1062.85732325 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0317939 | Eh |
| Rotational entropy | 0.01616031 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06890578 | Eh |
| Final Gibbs free energy | -1062.92622903 | Eh |
Report data
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