GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_118 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326038 |
| 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 | 1.545855 |
| C1 | H2 | 1.093223 |
| C1 | H19 | 1.093293 |
| C1 | C3 | 1.553400 |
| C3 | C5 | 1.516006 |
| C3 | H16 | 1.093574 |
| C3 | H4 | 1.090474 |
| C5 | H21 | 1.090707 |
| C5 | C6 | 1.383487 |
| C6 | C7 | 1.496225 |
| C6 | H15 | 1.089309 |
| C7 | C10 | 1.568109 |
| C7 | H8 | 1.095259 |
| C7 | H9 | 1.093096 |
| C10 | C13 | 1.540622 |
| C10 | H11 | 1.095966 |
| C10 | H12 | 1.093164 |
| C13 | H17 | 1.095252 |
| C13 | H20 | 1.099042 |
| C13 | C14 | 1.504239 |
| C14 | H18 | 1.093441 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55209 | -0.68420 | -0.13211 |
| y | 1.84470 | -1.98575 | -0.14106 |
| z | 0.21434 | -0.43093 | -0.21658 |
| μ [Debye] | 0.73782 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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