GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_106 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324960 |
| 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 | 1.525818 |
| C1 | H2 | 1.093461 |
| C1 | H19 | 1.094852 |
| C1 | C3 | 1.555140 |
| C3 | C5 | 1.513966 |
| C3 | H16 | 1.094056 |
| C3 | H4 | 1.091279 |
| C5 | H21 | 1.091323 |
| C5 | C6 | 1.373905 |
| C6 | H15 | 1.089610 |
| C6 | C7 | 1.492628 |
| C7 | C10 | 1.568043 |
| C7 | H9 | 1.093431 |
| C7 | H8 | 1.095177 |
| C10 | C13 | 1.546529 |
| C10 | H11 | 1.096398 |
| C10 | H12 | 1.093211 |
| C13 | H17 | 1.094751 |
| C13 | H20 | 1.102398 |
| C13 | C14 | 1.488974 |
| C14 | H18 | 1.092916 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56268 | -0.81142 | -0.24874 |
| y | 1.85503 | -1.65778 | 0.19725 |
| z | 0.18512 | -0.38585 | -0.20073 |
| μ [Debye] | 0.95469 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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