GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-25-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501341 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C10H15BN6Pt |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.333863 |
| C1 | H27 | 1.087217 |
| C1 | C5 | 1.398794 |
| N2 | Pt12 | 2.071720 |
| N2 | N3 | 1.340338 |
| N3 | C4 | 1.343898 |
| N3 | B6 | 1.548333 |
| C4 | H23 | 1.087286 |
| C4 | C5 | 1.387304 |
| C5 | H25 | 1.086373 |
| B6 | H21 | 1.213929 |
| B6 | N13 | 1.529849 |
| B6 | N7 | 1.546387 |
| N7 | C11 | 1.345178 |
| N7 | N8 | 1.337461 |
| N8 | C9 | 1.332461 |
| N8 | Pt12 | 2.166517 |
| C9 | H26 | 1.088473 |
| C9 | C10 | 1.400776 |
| C10 | C11 | 1.386872 |
| C10 | H24 | 1.086522 |
| C11 | H22 | 1.087414 |
| Pt12 | C30 | 2.150367 |
| Pt12 | H32 | 1.589396 |
| Pt12 | H29 | 1.554788 |
| N13 | N14 | 1.335862 |
| N13 | C17 | 1.351178 |
| N14 | C15 | 1.326792 |
| C15 | C16 | 1.408635 |
| C15 | H18 | 1.089906 |
| C16 | C17 | 1.384723 |
| C16 | H20 | 1.087119 |
| C17 | H19 | 1.087968 |
| H28 | C30 | 1.100571 |
| C30 | H32 | 1.399444 |
| C30 | H33 | 1.099396 |
| C30 | H31 | 1.097401 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.46792561 | Eh |
| Nuclear Repulsion | 1552.96619277 | Eh |
| Electronic Energy | -2414.43411838 | Eh |
| One Electron Energy | -4301.93058769 | Eh |
| Two Electron Energy | 1887.49646931 | Eh |
| Potential Energy | -1636.67519644 | Eh |
| Kinetic Energy | 775.20727084 | Eh |
| Virial Ratio | 2.11127431 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.17716 | -160.26480 | -0.08765 |
| y | -51.51955 | 51.25415 | -0.26540 |
| z | 58.79451 | -58.27553 | 0.51898 |
| μ [Debye] | 1.49829 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.46792561 | Eh |
| Dispersion correction | -0.04256249 | Eh |
| Final Single Point Energy | -861.51246517 | Eh |
| Nuclear Repulsion | 1552.96619277 | Eh |
| Zero point vibrational energy | 0.25629502 | Eh |
| Total enthalpy | -861.23752604 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0228335 | Eh |
| Rotational entropy | 0.01592266 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.05967721 | Eh |
| Final Gibbs free energy | -861.29720325 | Eh |
Report data
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