GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-25-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472529 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H15BN6Pt |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.333873 |
| C1 | H27 | 1.087216 |
| C1 | C5 | 1.398788 |
| N2 | Pt12 | 2.071775 |
| N2 | N3 | 1.340326 |
| N3 | C4 | 1.343888 |
| N3 | B6 | 1.548276 |
| C4 | H23 | 1.087285 |
| C4 | C5 | 1.387298 |
| C5 | H25 | 1.086372 |
| B6 | H21 | 1.213932 |
| B6 | N13 | 1.529800 |
| B6 | N7 | 1.546383 |
| N7 | C11 | 1.345181 |
| N7 | N8 | 1.337470 |
| N8 | C9 | 1.332484 |
| N8 | Pt12 | 2.166576 |
| C9 | H26 | 1.088468 |
| C9 | C10 | 1.400775 |
| C10 | C11 | 1.386867 |
| C10 | H24 | 1.086523 |
| C11 | H22 | 1.087416 |
| Pt12 | C30 | 2.150217 |
| Pt12 | H32 | 1.589414 |
| Pt12 | H29 | 1.554796 |
| N13 | N14 | 1.335850 |
| N13 | C17 | 1.351167 |
| N14 | C15 | 1.326802 |
| C15 | C16 | 1.408642 |
| C15 | H18 | 1.089907 |
| C16 | C17 | 1.384730 |
| C16 | H20 | 1.087118 |
| C17 | H19 | 1.087968 |
| H28 | C30 | 1.100560 |
| C30 | H32 | 1.399358 |
| C30 | H33 | 1.099375 |
| C30 | H31 | 1.097383 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.47044648 | Eh |
| Nuclear Repulsion | 1550.25596415 | Eh |
| Electronic Energy | -2411.72641064 | Eh |
| One Electron Energy | -4296.30926711 | Eh |
| Two Electron Energy | 1884.58285647 | Eh |
| Potential Energy | -1636.63823654 | Eh |
| Kinetic Energy | 775.16779006 | Eh |
| Virial Ratio | 2.11133416 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.46210 | -160.54774 | -0.08564 |
| y | -50.26357 | 49.99517 | -0.26840 |
| z | 59.15142 | -58.63330 | 0.51812 |
| μ [Debye] | 1.49907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.47044648 | Eh |
| Dispersion correction | -0.04256741 | Eh |
| Final Single Point Energy | -861.51246526 | Eh |
| Nuclear Repulsion | 1550.25596415 | Eh |
| Zero point vibrational energy | 0.25655496 | Eh |
| Total enthalpy | -861.23972357 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02276815 | Eh |
| Rotational entropy | 0.01593402 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.05962321 | Eh |
| Final Gibbs free energy | -861.29934679 | Eh |
Report data
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