GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-25-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472424 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H15BN6Pt |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.329971 |
| C1 | H27 | 1.088127 |
| C1 | C5 | 1.402332 |
| N2 | Pt12 | 2.162995 |
| N2 | N3 | 1.338688 |
| N3 | B6 | 1.544015 |
| N3 | C4 | 1.345638 |
| C4 | H23 | 1.087557 |
| C4 | C5 | 1.386876 |
| C5 | H25 | 1.086565 |
| B6 | N7 | 1.542505 |
| B6 | H21 | 1.212231 |
| B6 | N13 | 1.542493 |
| N7 | C11 | 1.345799 |
| N7 | N8 | 1.338121 |
| N8 | C9 | 1.329649 |
| N8 | Pt12 | 2.182228 |
| C9 | H26 | 1.088434 |
| C9 | C10 | 1.402653 |
| C10 | H24 | 1.086581 |
| C10 | C11 | 1.386905 |
| C11 | H22 | 1.087588 |
| Pt12 | H32 | 1.546840 |
| Pt12 | H29 | 1.546727 |
| Pt12 | C30 | 2.042069 |
| Pt12 | N14 | 2.181876 |
| N13 | N14 | 1.338160 |
| N13 | C17 | 1.345819 |
| N14 | C15 | 1.329633 |
| C15 | C16 | 1.402614 |
| C15 | H18 | 1.088435 |
| C16 | C17 | 1.386884 |
| C16 | H20 | 1.086570 |
| C17 | H19 | 1.087586 |
| H28 | C30 | 1.101805 |
| C30 | H31 | 1.101813 |
| C30 | H33 | 1.098541 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.50840935 | Eh |
| Nuclear Repulsion | 1569.79401997 | Eh |
| Electronic Energy | -2431.30242932 | Eh |
| One Electron Energy | -4335.04498859 | Eh |
| Two Electron Energy | 1903.74255926 | Eh |
| Potential Energy | -1636.57862662 | Eh |
| Kinetic Energy | 775.07021726 | Eh |
| Virial Ratio | 2.11152305 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 141.63880 | -140.70091 | 0.93789 |
| y | -38.09006 | 37.93930 | -0.15075 |
| z | 77.07464 | -76.54133 | 0.53332 |
| μ [Debye] | 2.76902 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.50840935 | Eh |
| Dispersion correction | -0.04369349 | Eh |
| Final Single Point Energy | -861.5549438 | Eh |
| Nuclear Repulsion | 1569.79401997 | Eh |
| Zero point vibrational energy | 0.25993858 | Eh |
| Total enthalpy | -861.27807973 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02280555 | Eh |
| Rotational entropy | 0.01585032 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.05957692 | Eh |
| Final Gibbs free energy | -861.33765665 | Eh |
Report data
This HTML file
