GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323630 |
| 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 | 1.513057 |
| C1 | H2 | 1.094326 |
| C1 | H19 | 1.091463 |
| C1 | C3 | 1.628233 |
| C3 | H4 | 1.091431 |
| C3 | H16 | 1.094612 |
| C3 | C5 | 1.522827 |
| C5 | H17 | 1.438940 |
| C5 | H21 | 1.092962 |
| C5 | C6 | 1.375036 |
| C6 | C7 | 1.514248 |
| C6 | H15 | 1.093788 |
| C7 | C10 | 1.625373 |
| C7 | H8 | 1.094337 |
| C7 | H9 | 1.091486 |
| C10 | C13 | 1.524193 |
| C10 | H12 | 1.091483 |
| C10 | H11 | 1.094651 |
| C13 | H17 | 1.428817 |
| C13 | H20 | 1.092962 |
| C13 | C14 | 1.375193 |
| C14 | H18 | 1.093589 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00382 | -0.00400 | -0.00782 |
| y | 0.00164 | -0.00220 | -0.00055 |
| z | -0.07127 | 0.03662 | -0.03465 |
| μ [Debye] | 0.09031 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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