GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-23-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472710 |
| 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 | 1.391430 |
| C1 | H16 | 1.092825 |
| C1 | C6 | 1.392661 |
| C2 | H14 | 1.094594 |
| C2 | C3 | 1.402288 |
| C3 | C7 | 1.506249 |
| C3 | C4 | 1.409506 |
| C4 | C5 | 1.416068 |
| C4 | Pt10 | 2.110889 |
| C5 | C6 | 1.396925 |
| C5 | C12 | 1.509239 |
| C6 | H15 | 1.094106 |
| C7 | H19 | 1.099495 |
| C7 | H20 | 1.100800 |
| C7 | C8 | 1.531338 |
| C8 | N9 | 1.459207 |
| C8 | H24 | 1.100769 |
| C8 | H21 | 1.111030 |
| N9 | C25 | 1.450568 |
| N9 | C26 | 1.448548 |
| Pt10 | P13 | 2.343261 |
| Pt10 | H30 | 1.562413 |
| Pt10 | H43 | 1.638717 |
| Pt10 | C11 | 2.099675 |
| C11 | H27 | 1.099144 |
| C11 | H28 | 1.101556 |
| C11 | H29 | 1.100714 |
| C12 | H17 | 1.104211 |
| C12 | H18 | 1.102360 |
| C12 | P13 | 1.845429 |
| P13 | C23 | 1.829703 |
| P13 | C22 | 1.827435 |
| C22 | H41 | 1.099439 |
| C22 | H40 | 1.100824 |
| C22 | H42 | 1.099751 |
| C23 | H37 | 1.100994 |
| C23 | H38 | 1.099160 |
| C23 | H39 | 1.099553 |
| C25 | H33 | 1.110994 |
| C25 | H31 | 1.098684 |
| C25 | H32 | 1.097217 |
| C26 | H35 | 1.111509 |
| C26 | H36 | 1.097511 |
| C26 | H34 | 1.099551 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.19208704 | Eh |
| Nuclear Repulsion | 1706.34311448 | Eh |
| Electronic Energy | -2769.53520152 | Eh |
| One Electron Energy | -4889.39311659 | Eh |
| Two Electron Energy | 2119.85791507 | Eh |
| Potential Energy | -2039.33570028 | Eh |
| Kinetic Energy | 976.14361324 | Eh |
| Virial Ratio | 2.08917589 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.34948 | 5.60090 | -0.74858 |
| y | 114.35308 | -115.09059 | -0.73751 |
| z | 97.60274 | -96.17931 | 1.42343 |
| μ [Debye] | 4.49721 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.19208704 | Eh |
| Dispersion correction | -0.05956524 | Eh |
| Final Single Point Energy | -1063.25165227 | Eh |
| Nuclear Repulsion | 1706.34311448 | Eh |
| Zero point vibrational energy | 0.36791917 | Eh |
| Total enthalpy | -1062.86221362 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03051732 | Eh |
| Rotational entropy | 0.01592554 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06739442 | Eh |
| Final Gibbs free energy | -1062.92960804 | Eh |
Report data
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