GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_90 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324328 |
| 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 | 1.506633 |
| C1 | H2 | 1.094231 |
| C1 | H19 | 1.096088 |
| C1 | C3 | 1.560851 |
| C3 | C5 | 1.517316 |
| C3 | H16 | 1.094658 |
| C3 | H4 | 1.092687 |
| C5 | H21 | 1.091633 |
| C5 | C6 | 1.361290 |
| C6 | C7 | 1.492632 |
| C6 | H15 | 1.090233 |
| C7 | C10 | 1.564804 |
| C7 | H8 | 1.095149 |
| C7 | H9 | 1.094343 |
| C10 | H12 | 1.093623 |
| C10 | H11 | 1.096590 |
| C10 | C13 | 1.561874 |
| C13 | H17 | 1.093790 |
| C13 | H20 | 1.106421 |
| C13 | C14 | 1.470021 |
| C14 | H18 | 1.093873 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.06613210 | Eh |
| Nuclear Repulsion | 382.35027768 | Eh |
| Electronic Energy | -694.41640977 | Eh |
| One Electron Energy | -1165.64361990 | Eh |
| Two Electron Energy | 471.22721013 | Eh |
| Potential Energy | -621.70402674 | Eh |
| Kinetic Energy | 309.63789465 | Eh |
| Virial Ratio | 2.00784218 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.54464 | -0.83196 | -0.28732 |
| y | 1.88543 | -1.29537 | 0.59006 |
| z | 0.15716 | -0.28224 | -0.12508 |
| μ [Debye] | 1.69819 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.0661321 | Eh |
| Final Single Point Energy | -312.0661321 | |
| Nuclear Repulsion | 382.35027768 | Eh |
Report data
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