GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_110 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323635 |
| 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 | 1.531981 |
| C1 | H2 | 1.093363 |
| C1 | H19 | 1.094327 |
| C1 | C3 | 1.554469 |
| C3 | C5 | 1.514231 |
| C3 | H16 | 1.093866 |
| C3 | H4 | 1.090953 |
| C5 | H21 | 1.091123 |
| C5 | C6 | 1.377267 |
| C6 | H15 | 1.089544 |
| C6 | C7 | 1.492991 |
| C7 | C10 | 1.568599 |
| C7 | H9 | 1.093278 |
| C7 | H8 | 1.095168 |
| C10 | C13 | 1.543767 |
| C10 | H11 | 1.096253 |
| C10 | H12 | 1.093141 |
| C13 | H17 | 1.094951 |
| C13 | H20 | 1.101234 |
| C13 | C14 | 1.494493 |
| C14 | H18 | 1.093019 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.08309375 | Eh |
| Nuclear Repulsion | 385.98833548 | Eh |
| Electronic Energy | -698.07142923 | Eh |
| One Electron Energy | -1172.79704383 | Eh |
| Two Electron Energy | 474.72561460 | Eh |
| Potential Energy | -621.74280039 | Eh |
| Kinetic Energy | 309.65970664 | Eh |
| Virial Ratio | 2.00782597 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56023 | -0.69594 | -0.13572 |
| y | 1.85220 | -1.78030 | 0.07190 |
| z | 0.19305 | -0.34677 | -0.15372 |
| μ [Debye] | 0.55232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.08309375 | Eh |
| Final Single Point Energy | -312.08309375 | |
| Nuclear Repulsion | 385.98833548 | Eh |
Report data
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