GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-22-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472679 |
| 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 | 1.391701 |
| C1 | C6 | 1.388976 |
| C1 | H16 | 1.093050 |
| C2 | H14 | 1.094300 |
| C2 | C3 | 1.400503 |
| C3 | C7 | 1.508301 |
| C3 | C4 | 1.416413 |
| C4 | C5 | 1.419139 |
| C4 | Pt10 | 2.112637 |
| C5 | C12 | 1.511357 |
| C5 | C6 | 1.398414 |
| C6 | H15 | 1.094300 |
| C7 | H19 | 1.098258 |
| C7 | H20 | 1.100256 |
| C7 | C8 | 1.525784 |
| C8 | H24 | 1.104280 |
| C8 | H21 | 1.115966 |
| C8 | N9 | 1.446873 |
| N9 | C26 | 1.438917 |
| N9 | C25 | 1.440347 |
| Pt10 | H43 | 1.684404 |
| Pt10 | H30 | 1.653658 |
| Pt10 | P13 | 2.258243 |
| Pt10 | C11 | 2.227917 |
| C11 | H29 | 1.103247 |
| C11 | H27 | 1.097763 |
| C11 | H28 | 1.100004 |
| C12 | H18 | 1.102016 |
| C12 | H17 | 1.103880 |
| C12 | P13 | 1.831463 |
| P13 | C22 | 1.822457 |
| P13 | C23 | 1.821302 |
| C22 | H40 | 1.100232 |
| C22 | H42 | 1.099041 |
| C22 | H41 | 1.098745 |
| C23 | H37 | 1.100591 |
| C23 | H38 | 1.099000 |
| C23 | H39 | 1.099504 |
| C25 | H33 | 1.114557 |
| C25 | H32 | 1.100109 |
| C25 | H31 | 1.100552 |
| C26 | H35 | 1.114943 |
| C26 | H36 | 1.101416 |
| C26 | H34 | 1.101775 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.19145878 | Eh |
| Nuclear Repulsion | 1634.24097985 | Eh |
| Electronic Energy | -2697.43243863 | Eh |
| One Electron Energy | -4745.33052527 | Eh |
| Two Electron Energy | 2047.89808664 | Eh |
| Potential Energy | -2039.48400480 | Eh |
| Kinetic Energy | 976.29254602 | Eh |
| Virial Ratio | 2.08900909 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 64.38803 | -65.52854 | -1.14050 |
| y | 130.18065 | -130.74757 | -0.56692 |
| z | 80.62114 | -79.72255 | 0.89859 |
| μ [Debye] | 3.96195 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.19145878 | Eh |
| Dispersion correction | -0.05452351 | Eh |
| Final Single Point Energy | -1063.2459823 | Eh |
| Nuclear Repulsion | 1634.24097985 | Eh |
| Zero point vibrational energy | 0.36672902 | Eh |
| Total enthalpy | -1062.85721356 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03184979 | Eh |
| Rotational entropy | 0.01616019 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06896154 | Eh |
| Final Gibbs free energy | -1062.92617511 | Eh |
Report data
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