GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_122 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324789 |
| 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 | 1.548793 |
| C1 | H2 | 1.093124 |
| C1 | H19 | 1.093094 |
| C1 | C3 | 1.552862 |
| C3 | C5 | 1.515381 |
| C3 | H16 | 1.093415 |
| C3 | H4 | 1.090345 |
| C5 | H21 | 1.090630 |
| C5 | C6 | 1.383992 |
| C6 | C7 | 1.498901 |
| C6 | H15 | 1.089074 |
| C7 | C10 | 1.567320 |
| C7 | H8 | 1.095299 |
| C7 | H9 | 1.092962 |
| C10 | C13 | 1.540499 |
| C10 | H11 | 1.095745 |
| C10 | H12 | 1.093021 |
| C13 | H17 | 1.095339 |
| C13 | H20 | 1.098737 |
| C13 | C14 | 1.506002 |
| C14 | H18 | 1.093389 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55338 | -0.71077 | -0.15739 |
| y | 1.83671 | -1.99857 | -0.16186 |
| z | 0.22929 | -0.43986 | -0.21057 |
| μ [Debye] | 0.78471 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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