GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/irc_run reaction-25-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472367 |
| 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 | 1.333856 |
| C1 | H27 | 1.087216 |
| C1 | C5 | 1.398798 |
| N2 | Pt12 | 2.071719 |
| N2 | N3 | 1.340344 |
| N3 | C4 | 1.343901 |
| N3 | B6 | 1.548291 |
| C4 | H23 | 1.087286 |
| C4 | C5 | 1.387299 |
| C5 | H25 | 1.086373 |
| B6 | H21 | 1.213931 |
| B6 | N13 | 1.529846 |
| B6 | N7 | 1.546438 |
| N7 | C11 | 1.345176 |
| N7 | N8 | 1.337464 |
| N8 | C9 | 1.332466 |
| N8 | Pt12 | 2.166522 |
| C9 | H26 | 1.088473 |
| C9 | C10 | 1.400773 |
| C10 | C11 | 1.386876 |
| C10 | H24 | 1.086523 |
| C11 | H22 | 1.087415 |
| Pt12 | C30 | 2.150540 |
| Pt12 | H32 | 1.589510 |
| Pt12 | H29 | 1.554780 |
| N13 | N14 | 1.335857 |
| N13 | C17 | 1.351182 |
| N14 | C15 | 1.326794 |
| C15 | C16 | 1.408640 |
| C15 | H18 | 1.089906 |
| C16 | C17 | 1.384720 |
| C16 | H20 | 1.087119 |
| C17 | H19 | 1.087967 |
| H28 | C30 | 1.100572 |
| C30 | H32 | 1.399407 |
| C30 | H33 | 1.099378 |
| C30 | H31 | 1.097399 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.46990143 | Eh |
| Nuclear Repulsion | 1553.55647461 | Eh |
| Electronic Energy | -2415.02637604 | Eh |
| One Electron Energy | -4303.21073633 | Eh |
| Two Electron Energy | 1888.18436030 | Eh |
| Potential Energy | -1636.68137719 | Eh |
| Kinetic Energy | 775.21147576 | Eh |
| Virial Ratio | 2.11127083 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.11905 | -160.20760 | -0.08855 |
| y | -51.09215 | 50.82557 | -0.26657 |
| z | 59.27666 | -58.75768 | 0.51898 |
| μ [Debye] | 1.49997 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.46990143 | Eh |
| Dispersion correction | -0.04256375 | Eh |
| Final Single Point Energy | -861.51246518 | Eh |
| Nuclear Repulsion | 1553.55647461 | Eh |
Report data
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