GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_47 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325734 |
| 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 | 1.414938 |
| C1 | H2 | 1.092603 |
| C1 | H19 | 1.089052 |
| C1 | C3 | 1.764997 |
| C3 | H4 | 1.091998 |
| C3 | H16 | 1.090445 |
| C3 | C5 | 1.485866 |
| C5 | H21 | 1.089351 |
| C5 | C6 | 1.348095 |
| C6 | C7 | 1.504450 |
| C6 | H15 | 1.094672 |
| C7 | C10 | 1.573180 |
| C7 | H8 | 1.095338 |
| C7 | H9 | 1.093319 |
| C10 | C13 | 1.560797 |
| C10 | H12 | 1.093191 |
| C10 | H11 | 1.095559 |
| C13 | H17 | 1.093664 |
| C13 | H20 | 1.111122 |
| C13 | C14 | 1.469623 |
| C14 | H18 | 1.093521 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.18134 | -1.08904 | -0.90770 |
| y | 1.68953 | -0.40701 | 1.28251 |
| z | 0.36962 | -0.58346 | -0.21385 |
| μ [Debye] | 4.03057 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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