GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_58 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327600 |
| 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 | 1.433349 |
| C1 | H2 | 1.094085 |
| C1 | H19 | 1.090817 |
| C1 | C3 | 1.704660 |
| C3 | H4 | 1.093334 |
| C3 | H16 | 1.092102 |
| C3 | C5 | 1.504253 |
| C5 | H21 | 1.089585 |
| C5 | C6 | 1.339863 |
| C6 | C7 | 1.499817 |
| C6 | H15 | 1.094419 |
| C7 | C10 | 1.561438 |
| C7 | H8 | 1.095064 |
| C7 | H9 | 1.094396 |
| C10 | C13 | 1.577616 |
| C10 | H12 | 1.093315 |
| C10 | H11 | 1.095738 |
| C13 | H17 | 1.091916 |
| C13 | H20 | 1.113716 |
| C13 | C14 | 1.458573 |
| C14 | H18 | 1.094442 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.29693 | -1.11256 | -0.81564 |
| y | 1.95807 | -0.52964 | 1.42842 |
| z | 0.21821 | -0.43371 | -0.21550 |
| μ [Debye] | 4.21670 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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