GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-25-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472460 |
| 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 | 1.333889 |
| C1 | H27 | 1.087217 |
| C1 | C5 | 1.398772 |
| N2 | Pt12 | 2.071696 |
| N2 | N3 | 1.340331 |
| N3 | C4 | 1.343893 |
| N3 | B6 | 1.548317 |
| C4 | H23 | 1.087286 |
| C4 | C5 | 1.387298 |
| C5 | H25 | 1.086372 |
| B6 | H21 | 1.213937 |
| B6 | N13 | 1.529788 |
| B6 | N7 | 1.546332 |
| N7 | C11 | 1.345180 |
| N7 | N8 | 1.337418 |
| N8 | C9 | 1.332499 |
| N8 | Pt12 | 2.166793 |
| C9 | H26 | 1.088477 |
| C9 | C10 | 1.400775 |
| C10 | C11 | 1.386866 |
| C10 | H24 | 1.086523 |
| C11 | H22 | 1.087413 |
| Pt12 | C30 | 2.149781 |
| Pt12 | H32 | 1.589329 |
| Pt12 | H29 | 1.554839 |
| N13 | N14 | 1.335863 |
| N13 | C17 | 1.351181 |
| N14 | C15 | 1.326777 |
| C15 | C16 | 1.408648 |
| C15 | H18 | 1.089905 |
| C16 | C17 | 1.384715 |
| C16 | H20 | 1.087118 |
| C17 | H19 | 1.087971 |
| H28 | C30 | 1.100476 |
| C30 | H32 | 1.400353 |
| C30 | H33 | 1.099674 |
| C30 | H31 | 1.097293 |
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 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.19340 | -160.28236 | -0.08896 |
| y | -51.74365 | 51.47741 | -0.26624 |
| z | 58.89083 | -58.37174 | 0.51910 |
| μ [Debye] | 1.50000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.46752074 | Eh |
| Dispersion correction | -0.04256872 | Eh |
| Final Single Point Energy | -861.51246258 | Eh |
| Nuclear Repulsion | 1553.0221521 | Eh |
Report data
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