GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_86 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325597 |
| 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 | 1.502277 |
| C1 | H2 | 1.094610 |
| C1 | H19 | 1.096053 |
| C1 | C3 | 1.563526 |
| C3 | C5 | 1.518730 |
| C3 | H16 | 1.094751 |
| C3 | H4 | 1.093013 |
| C5 | H21 | 1.091565 |
| C5 | C6 | 1.358280 |
| C6 | C7 | 1.492769 |
| C6 | H15 | 1.090556 |
| C7 | C10 | 1.564108 |
| C7 | H8 | 1.095106 |
| C7 | H9 | 1.094609 |
| C10 | H12 | 1.093696 |
| C10 | H11 | 1.096522 |
| C10 | C13 | 1.566344 |
| C13 | H17 | 1.093492 |
| C13 | H20 | 1.107218 |
| C13 | C14 | 1.466155 |
| C14 | H18 | 1.094218 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.53154 | -1.04883 | -0.51729 |
| y | 1.90018 | -0.95431 | 0.94587 |
| z | 0.15189 | -0.34734 | -0.19545 |
| μ [Debye] | 2.78493 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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