GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_43 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323849 |
| 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 | 1.418118 |
| C1 | H2 | 1.092741 |
| C1 | H19 | 1.089169 |
| C1 | C3 | 1.757166 |
| C3 | H4 | 1.092130 |
| C3 | H16 | 1.090398 |
| C3 | C5 | 1.485082 |
| C5 | H21 | 1.089781 |
| C5 | C6 | 1.351511 |
| C6 | C7 | 1.505658 |
| C6 | H15 | 1.094650 |
| C7 | C10 | 1.581899 |
| C7 | H8 | 1.095441 |
| C7 | H9 | 1.093100 |
| C10 | C13 | 1.555873 |
| C10 | H12 | 1.093088 |
| C10 | H11 | 1.095414 |
| C13 | H17 | 1.095789 |
| C13 | H20 | 1.108675 |
| C13 | C14 | 1.468966 |
| C14 | H18 | 1.093519 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.14952 | -1.06963 | -0.92011 |
| y | 1.49943 | -0.23654 | 1.26289 |
| z | 0.40836 | -0.61152 | -0.20317 |
| μ [Debye] | 4.00507 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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