GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_72 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327497 |
| 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 | 1.481720 |
| C1 | H2 | 1.096249 |
| C1 | H19 | 1.094655 |
| C1 | C3 | 1.585599 |
| C3 | H4 | 1.093868 |
| C3 | H16 | 1.094724 |
| C3 | C5 | 1.523426 |
| C5 | H21 | 1.090965 |
| C5 | C6 | 1.348094 |
| C6 | C7 | 1.494209 |
| C6 | H15 | 1.092308 |
| C7 | C10 | 1.562913 |
| C7 | H8 | 1.094884 |
| C7 | H9 | 1.095345 |
| C10 | C13 | 1.580125 |
| C10 | H12 | 1.093650 |
| C10 | H11 | 1.096004 |
| C13 | H17 | 1.092417 |
| C13 | H20 | 1.109991 |
| C13 | C14 | 1.455105 |
| C14 | H18 | 1.094812 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.45289 | -1.10124 | -0.64835 |
| y | 1.96144 | -0.60291 | 1.35853 |
| z | 0.14777 | -0.35452 | -0.20676 |
| μ [Debye] | 3.86213 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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