GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_92 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325598 |
| 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 | 1.508785 |
| C1 | H2 | 1.094075 |
| C1 | H19 | 1.096047 |
| C1 | C3 | 1.559760 |
| C3 | C5 | 1.516653 |
| C3 | H16 | 1.094601 |
| C3 | H4 | 1.092517 |
| C5 | H21 | 1.091646 |
| C5 | C6 | 1.362814 |
| C6 | C7 | 1.492585 |
| C6 | H15 | 1.090101 |
| C7 | C10 | 1.565192 |
| C7 | H8 | 1.095163 |
| C7 | H9 | 1.094212 |
| C10 | H12 | 1.093576 |
| C10 | H11 | 1.096607 |
| C10 | C13 | 1.559689 |
| C13 | H17 | 1.093931 |
| C13 | H20 | 1.105993 |
| C13 | C14 | 1.472072 |
| C14 | H18 | 1.093688 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.54986 | -0.99701 | -0.44715 |
| y | 1.87905 | -1.15114 | 0.72791 |
| z | 0.16022 | -0.35252 | -0.19230 |
| μ [Debye] | 2.22574 |
Frontier orbitals
All
Homo/Lumo range:
Report data
This HTML file
