GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-23-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472488 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C14H26NPPt |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H16 | 1.092857 |
| C1 | C6 | 1.393821 |
| C1 | C2 | 1.393703 |
| C2 | H14 | 1.094899 |
| C2 | C3 | 1.400356 |
| C3 | C7 | 1.507803 |
| C3 | C4 | 1.404143 |
| C4 | C5 | 1.411120 |
| C4 | Pt10 | 2.116766 |
| C5 | C6 | 1.398126 |
| C5 | C12 | 1.510349 |
| C6 | H15 | 1.094355 |
| C7 | H20 | 1.101021 |
| C7 | C8 | 1.530181 |
| C7 | H19 | 1.101169 |
| C8 | H24 | 1.100110 |
| C8 | H21 | 1.107257 |
| C8 | N9 | 1.478671 |
| N9 | C26 | 1.462411 |
| N9 | C25 | 1.464924 |
| N9 | Pt10 | 2.316354 |
| Pt10 | P13 | 2.363606 |
| Pt10 | H30 | 1.539425 |
| Pt10 | H43 | 1.636248 |
| Pt10 | C11 | 2.096747 |
| C11 | H27 | 1.100442 |
| C11 | H28 | 1.098392 |
| C11 | H29 | 1.098716 |
| C12 | H17 | 1.104516 |
| C12 | H18 | 1.102180 |
| C12 | P13 | 1.852015 |
| P13 | C23 | 1.832721 |
| P13 | C22 | 1.825703 |
| C22 | H41 | 1.099056 |
| C22 | H40 | 1.100873 |
| C22 | H42 | 1.099669 |
| C23 | H37 | 1.100984 |
| C23 | H38 | 1.099330 |
| C23 | H39 | 1.099869 |
| C25 | H31 | 1.097105 |
| C25 | H32 | 1.095007 |
| C25 | H33 | 1.106437 |
| C26 | H36 | 1.095363 |
| C26 | H35 | 1.107445 |
| C26 | H34 | 1.097824 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.20766647 | Eh |
| Nuclear Repulsion | 1724.72758123 | Eh |
| Electronic Energy | -2787.93524770 | Eh |
| One Electron Energy | -4925.61728788 | Eh |
| Two Electron Energy | 2137.68204018 | Eh |
| Potential Energy | -2039.25663151 | Eh |
| Kinetic Energy | 976.04896503 | Eh |
| Virial Ratio | 2.08929747 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.89342 | 17.58945 | -0.30397 |
| y | 111.00130 | -111.38111 | -0.37981 |
| z | 87.21007 | -85.38508 | 1.82499 |
| μ [Debye] | 4.80073 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.20766647 | Eh |
| Dispersion correction | -0.06104531 | Eh |
| Final Single Point Energy | -1063.26871179 | Eh |
| Nuclear Repulsion | 1724.72758123 | Eh |
| Zero point vibrational energy | 0.37213412 | Eh |
| Total enthalpy | -1062.87563584 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02921106 | Eh |
| Rotational entropy | 0.01588004 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06604266 | Eh |
| Final Gibbs free energy | -1062.9416785 | Eh |
Report data
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