GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_59 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324845 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.437205 |
| C1 | H2 | 1.094420 |
| C1 | H19 | 1.091150 |
| C1 | C3 | 1.692789 |
| C3 | H4 | 1.093526 |
| C3 | H16 | 1.092392 |
| C3 | C5 | 1.507261 |
| C5 | H21 | 1.089691 |
| C5 | C6 | 1.339598 |
| C6 | C7 | 1.499411 |
| C6 | H15 | 1.094344 |
| C7 | C10 | 1.561358 |
| C7 | H8 | 1.095036 |
| C7 | H9 | 1.094549 |
| C10 | C13 | 1.578874 |
| C10 | H12 | 1.093331 |
| C10 | H11 | 1.095734 |
| C13 | H17 | 1.091843 |
| C13 | H20 | 1.113632 |
| C13 | C14 | 1.457347 |
| C14 | H18 | 1.094553 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.04080585 | Eh |
| Nuclear Repulsion | 379.13942952 | Eh |
| Electronic Energy | -691.18023537 | Eh |
| One Electron Energy | -1159.31449832 | Eh |
| Two Electron Energy | 468.13426295 | Eh |
| Potential Energy | -621.67760653 | Eh |
| Kinetic Energy | 309.63680067 | Eh |
| Virial Ratio | 2.00776395 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.30891 | -1.03930 | -0.73040 |
| y | 1.96659 | -0.64380 | 1.32279 |
| z | 0.20792 | -0.33732 | -0.12939 |
| μ [Debye] | 3.85483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.04080585 | Eh |
| Final Single Point Energy | -312.04080585 | |
| Nuclear Repulsion | 379.13942952 | Eh |
Report data
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