GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86_cc-pVTZ_irc_point_94 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323826 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-PBEP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.510961 |
| C1 | H2 | 1.093939 |
| C1 | H19 | 1.095968 |
| C1 | C3 | 1.558803 |
| C3 | C5 | 1.516032 |
| C3 | H16 | 1.094538 |
| C3 | H4 | 1.092342 |
| C5 | H21 | 1.091646 |
| C5 | C6 | 1.364353 |
| C6 | C7 | 1.492549 |
| C6 | H15 | 1.089988 |
| C7 | C10 | 1.565599 |
| C7 | H8 | 1.095175 |
| C7 | H9 | 1.094082 |
| C10 | H12 | 1.093527 |
| C10 | H11 | 1.096612 |
| C10 | C13 | 1.557557 |
| C13 | H17 | 1.094065 |
| C13 | H20 | 1.105544 |
| C13 | C14 | 1.474208 |
| C14 | H18 | 1.093502 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.16675373 | Eh |
| Nuclear Repulsion | 383.00407830 | Eh |
| Electronic Energy | -694.17083203 | Eh |
| One Electron Energy | -1166.31024141 | Eh |
| Two Electron Energy | 472.13940938 | Eh |
| Potential Energy | -620.89205546 | Eh |
| Kinetic Energy | 309.72530173 | Eh |
| Virial Ratio | 2.00465397 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55419 | -0.83276 | -0.27857 |
| y | 1.87342 | -1.41370 | 0.45972 |
| z | 0.16350 | -0.29803 | -0.13453 |
| μ [Debye] | 1.40844 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.16675373 | Eh |
| Final Single Point Energy | -311.86905654 | |
| Nuclear Repulsion | 383.0040783 | Eh |
Report data
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