GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-22-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472709 |
| 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 | 1.391081 |
| C1 | C6 | 1.388805 |
| C1 | H16 | 1.092685 |
| C2 | H14 | 1.094219 |
| C2 | C3 | 1.400928 |
| C3 | C7 | 1.508358 |
| C3 | C4 | 1.416662 |
| C4 | C5 | 1.420028 |
| C4 | Pt10 | 2.112719 |
| C5 | C6 | 1.398118 |
| C5 | C12 | 1.510744 |
| C6 | H15 | 1.094029 |
| C7 | H19 | 1.098195 |
| C7 | H20 | 1.100923 |
| C7 | C8 | 1.525767 |
| C8 | H24 | 1.103691 |
| C8 | H21 | 1.116422 |
| C8 | N9 | 1.447048 |
| N9 | C26 | 1.439287 |
| N9 | C25 | 1.439975 |
| Pt10 | P13 | 2.259528 |
| Pt10 | H43 | 1.683866 |
| Pt10 | H30 | 1.653481 |
| Pt10 | C11 | 2.226672 |
| C11 | H29 | 1.103809 |
| C11 | H27 | 1.097518 |
| C11 | H28 | 1.099884 |
| C12 | H17 | 1.104080 |
| C12 | H18 | 1.101974 |
| C12 | P13 | 1.831038 |
| P13 | C23 | 1.821574 |
| P13 | C22 | 1.822055 |
| C22 | H41 | 1.099010 |
| C22 | H40 | 1.100709 |
| C22 | H42 | 1.099373 |
| C23 | H37 | 1.100622 |
| C23 | H38 | 1.099242 |
| C23 | H39 | 1.099223 |
| C25 | H33 | 1.115000 |
| C25 | H32 | 1.099357 |
| C25 | H31 | 1.100969 |
| C26 | H35 | 1.114725 |
| C26 | H36 | 1.101238 |
| C26 | H34 | 1.101302 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.19162330 | Eh |
| Nuclear Repulsion | 1632.59630437 | Eh |
| Electronic Energy | -2695.78792767 | Eh |
| One Electron Energy | -4742.06995331 | Eh |
| Two Electron Energy | 2046.28202564 | Eh |
| Potential Energy | -2039.48225326 | Eh |
| Kinetic Energy | 976.29062996 | Eh |
| Virial Ratio | 2.08901140 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 63.71376 | -64.86323 | -1.14947 |
| y | 130.17537 | -130.75486 | -0.57948 |
| z | 75.16667 | -74.29470 | 0.87198 |
| μ [Debye] | 3.95200 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.1916233 | Eh |
| Dispersion correction | -0.05448123 | Eh |
| Final Single Point Energy | -1063.24610453 | Eh |
| Nuclear Repulsion | 1632.59630437 | Eh |
| Zero point vibrational energy | 0.36676962 | Eh |
| Total enthalpy | -1062.85731679 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03177301 | Eh |
| Rotational entropy | 0.01616097 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06888554 | Eh |
| Final Gibbs free energy | -1062.92620233 | Eh |
Report data
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