GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_53 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324047 |
| 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 | 1.419349 |
| C1 | H2 | 1.092907 |
| C1 | H19 | 1.089548 |
| C1 | C3 | 1.751140 |
| C3 | H4 | 1.092359 |
| C3 | H16 | 1.090987 |
| C3 | C5 | 1.492153 |
| C5 | H21 | 1.089233 |
| C5 | C6 | 1.343235 |
| C6 | C7 | 1.501690 |
| C6 | H15 | 1.094594 |
| C7 | C10 | 1.563931 |
| C7 | H8 | 1.095180 |
| C7 | H9 | 1.093776 |
| C10 | C13 | 1.569678 |
| C10 | H12 | 1.093252 |
| C10 | H11 | 1.095715 |
| C13 | H17 | 1.092528 |
| C13 | H20 | 1.113298 |
| C13 | C14 | 1.464414 |
| C14 | H18 | 1.093771 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.24005 | -1.10702 | -0.86697 |
| y | 1.88234 | -0.53917 | 1.34318 |
| z | 0.28364 | -0.50236 | -0.21871 |
| μ [Debye] | 4.10136 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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