GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_def2-TZVP_irc_point_13 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327462 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.506175 |
| C1 | H2 | 1.094186 |
| C1 | H19 | 1.091350 |
| C1 | C3 | 1.634144 |
| C3 | H4 | 1.091396 |
| C3 | H16 | 1.094527 |
| C3 | C5 | 1.523655 |
| C5 | H17 | 1.427694 |
| C5 | H21 | 1.092748 |
| C5 | C6 | 1.375693 |
| C6 | C7 | 1.509459 |
| C6 | H15 | 1.094115 |
| C7 | C10 | 1.625148 |
| C7 | H8 | 1.094274 |
| C7 | H9 | 1.091477 |
| C10 | C13 | 1.528051 |
| C10 | H12 | 1.091468 |
| C10 | H11 | 1.094695 |
| C13 | H17 | 1.387600 |
| C13 | H20 | 1.093146 |
| C13 | C14 | 1.378268 |
| C14 | H18 | 1.093857 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.01959609 | Eh |
| Nuclear Repulsion | 382.76442415 | Eh |
| Electronic Energy | -694.78402023 | Eh |
| One Electron Energy | -1166.07526471 | Eh |
| Two Electron Energy | 471.29124447 | Eh |
| Potential Energy | -622.14635272 | Eh |
| Kinetic Energy | 310.12675663 | Eh |
| Virial Ratio | 2.00610344 | |
| Dispersion correction | -0.019006397 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00848 | -0.01264 | -0.02113 |
| y | 0.02045 | 0.00245 | 0.02291 |
| z | -0.05341 | 0.03377 | -0.01964 |
| μ [Debye] | 0.09362 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.01959609 | Eh |
| Final Single Point Energy | -312.03860248 | |
| Nuclear Repulsion | 382.76442415 | Eh |
| Dispersion correction | -0.019006397 | Eh |
Report data
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