GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_75 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327222 |
| 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 | 1.487464 |
| C1 | H2 | 1.095950 |
| C1 | H19 | 1.095120 |
| C1 | C3 | 1.577626 |
| C3 | H4 | 1.093733 |
| C3 | H16 | 1.094808 |
| C3 | C5 | 1.522657 |
| C5 | H21 | 1.091138 |
| C5 | C6 | 1.350283 |
| C6 | C7 | 1.493698 |
| C6 | H15 | 1.091849 |
| C7 | C10 | 1.563031 |
| C7 | H8 | 1.094931 |
| C7 | H9 | 1.095246 |
| C10 | H12 | 1.093704 |
| C10 | H11 | 1.096135 |
| C10 | C13 | 1.577826 |
| C13 | H17 | 1.092647 |
| C13 | H20 | 1.109301 |
| C13 | C14 | 1.457082 |
| C14 | H18 | 1.094781 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.47501 | -1.09682 | -0.62181 |
| y | 1.94834 | -0.66253 | 1.28582 |
| z | 0.14615 | -0.35086 | -0.20470 |
| μ [Debye] | 3.66749 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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