GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_98 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327481 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) tightPNO |
JOB |
MOLECULAR INFO
| Multiplicity | |
| Charge |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.515474 |
| C1 | H2 | 1.093727 |
| C1 | H19 | 1.095710 |
| C1 | C3 | 1.557228 |
| C3 | C5 | 1.514973 |
| C3 | H16 | 1.094399 |
| C3 | H4 | 1.091988 |
| C5 | H21 | 1.091594 |
| C5 | C6 | 1.367467 |
| C6 | H15 | 1.089812 |
| C6 | C7 | 1.492505 |
| C7 | C10 | 1.566447 |
| C7 | H9 | 1.093839 |
| C7 | H8 | 1.095186 |
| C10 | H12 | 1.093420 |
| C10 | H11 | 1.096592 |
| C10 | C13 | 1.553506 |
| C13 | H17 | 1.094313 |
| C13 | H20 | 1.104579 |
| C13 | C14 | 1.478757 |
| C14 | H18 | 1.093155 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56021 | -0.92653 | -0.36633 |
| y | 1.86445 | -1.36552 | 0.49893 |
| z | 0.17048 | -0.36328 | -0.19280 |
| μ [Debye] | 1.64786 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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