GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_28 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326742 |
| 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 | 1.456204 |
| C1 | H2 | 1.093589 |
| C1 | H19 | 1.090403 |
| C1 | C3 | 1.696567 |
| C3 | H4 | 1.092418 |
| C3 | H16 | 1.091859 |
| C3 | C5 | 1.500101 |
| C5 | H21 | 1.092035 |
| C5 | C6 | 1.366363 |
| C6 | C7 | 1.505360 |
| C6 | H15 | 1.094513 |
| C7 | C10 | 1.609141 |
| C7 | H8 | 1.095397 |
| C7 | H9 | 1.092308 |
| C10 | C13 | 1.542415 |
| C10 | H12 | 1.091965 |
| C10 | H11 | 1.095050 |
| C13 | H17 | 1.147710 |
| C13 | H20 | 1.099065 |
| C13 | C14 | 1.430231 |
| C14 | H18 | 1.094131 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.04878 | -0.73946 | -0.69068 |
| y | 0.64586 | 0.34933 | 0.99518 |
| z | 0.33199 | -0.47522 | -0.14323 |
| μ [Debye] | 3.10052 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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