GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-25-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472790 |
| 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 | 1.333865 |
| C1 | H27 | 1.087214 |
| C1 | C5 | 1.398793 |
| N2 | Pt12 | 2.071625 |
| N2 | N3 | 1.340345 |
| N3 | C4 | 1.343898 |
| N3 | B6 | 1.548319 |
| C4 | H23 | 1.087287 |
| C4 | C5 | 1.387303 |
| C5 | H25 | 1.086374 |
| B6 | H21 | 1.213926 |
| B6 | N13 | 1.529837 |
| B6 | N7 | 1.546415 |
| N7 | C11 | 1.345184 |
| N7 | N8 | 1.337463 |
| N8 | C9 | 1.332459 |
| N8 | Pt12 | 2.166454 |
| C9 | H26 | 1.088471 |
| C9 | C10 | 1.400774 |
| C10 | C11 | 1.386871 |
| C10 | H24 | 1.086523 |
| C11 | H22 | 1.087414 |
| Pt12 | C30 | 2.150795 |
| Pt12 | H32 | 1.589670 |
| Pt12 | H29 | 1.554790 |
| N13 | N14 | 1.335845 |
| N13 | C17 | 1.351178 |
| N14 | C15 | 1.326791 |
| C15 | C16 | 1.408640 |
| C15 | H18 | 1.089904 |
| C16 | C17 | 1.384725 |
| C16 | H20 | 1.087119 |
| C17 | H19 | 1.087967 |
| H28 | C30 | 1.100579 |
| C30 | H32 | 1.398809 |
| C30 | H33 | 1.099374 |
| C30 | H31 | 1.097406 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.46752074 | Eh |
| Nuclear Repulsion | 1553.02215210 | Eh |
| Electronic Energy | -2414.48967284 | Eh |
| One Electron Energy | -4302.03438220 | Eh |
| Two Electron Energy | 1887.54470936 | Eh |
| Potential Energy | -1636.67742100 | Eh |
| Kinetic Energy | 775.20990026 | Eh |
| Virial Ratio | 2.11127002 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.13737 | -160.22452 | -0.08715 |
| y | -51.52835 | 51.26318 | -0.26518 |
| z | 58.78892 | -58.27034 | 0.51858 |
| μ [Debye] | 1.49694 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.46752074 | Eh |
| Dispersion correction | -0.04256263 | Eh |
| Final Single Point Energy | -861.5124652 | Eh |
| Nuclear Repulsion | 1553.0221521 | Eh |
| Zero point vibrational energy | 0.25654668 | Eh |
| Total enthalpy | -861.23619141 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02426474 | Eh |
| Rotational entropy | 0.01592282 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.0611086 | Eh |
| Final Gibbs free energy | -861.29730001 | Eh |
Report data
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