GENERAL INFO
| Title: | benchmark_DLPNO-CCSDT_def2-TZVPP_irc_point_77 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327366 |
| 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 | 1.490731 |
| C1 | H2 | 1.095706 |
| C1 | H19 | 1.095381 |
| C1 | C3 | 1.573795 |
| C3 | H4 | 1.093628 |
| C3 | H16 | 1.094829 |
| C3 | C5 | 1.522001 |
| C5 | H21 | 1.091236 |
| C5 | C6 | 1.351716 |
| C6 | C7 | 1.493437 |
| C6 | H15 | 1.091567 |
| C7 | C10 | 1.563131 |
| C7 | H8 | 1.094964 |
| C7 | H9 | 1.095155 |
| C10 | H12 | 1.093727 |
| C10 | H11 | 1.096218 |
| C10 | C13 | 1.576002 |
| C13 | H17 | 1.092798 |
| C13 | H20 | 1.108896 |
| C13 | C14 | 1.458550 |
| C14 | H18 | 1.094733 |
Electrostatic moments
Charge
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.48788 | -1.09211 | -0.60423 |
| y | 1.93932 | -0.70760 | 1.23171 |
| z | 0.14604 | -0.34914 | -0.20310 |
| μ [Debye] | 3.52520 |
Frontier orbitals
All
Homo/Lumo range:
Report data
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