GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_104 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325257 |
| 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 | 1.523014 |
| C1 | H2 | 1.093515 |
| C1 | H19 | 1.095096 |
| C1 | C3 | 1.555555 |
| C3 | C5 | 1.514043 |
| C3 | H16 | 1.094148 |
| C3 | H4 | 1.091451 |
| C5 | H21 | 1.091410 |
| C5 | C6 | 1.372266 |
| C6 | H15 | 1.089649 |
| C6 | C7 | 1.492550 |
| C7 | C10 | 1.567683 |
| C7 | H9 | 1.093521 |
| C7 | H8 | 1.095182 |
| C10 | C13 | 1.548109 |
| C10 | H11 | 1.096461 |
| C10 | H12 | 1.093256 |
| C13 | H17 | 1.094648 |
| C13 | H20 | 1.102964 |
| C13 | C14 | 1.486290 |
| C14 | H18 | 1.092929 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.07872352 | Eh |
| Nuclear Repulsion | 384.81766884 | Eh |
| Electronic Energy | -696.89639236 | Eh |
| One Electron Energy | -1170.49784966 | Eh |
| Two Electron Energy | 473.60145730 | Eh |
| Potential Energy | -621.72979147 | Eh |
| Kinetic Energy | 309.65106795 | Eh |
| Virial Ratio | 2.00783997 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56309 | -0.74358 | -0.18049 |
| y | 1.85665 | -1.64114 | 0.21550 |
| z | 0.18135 | -0.32278 | -0.14143 |
| μ [Debye] | 0.79985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.07872352 | Eh |
| Final Single Point Energy | -312.07872352 | |
| Nuclear Repulsion | 384.81766884 | Eh |
Report data
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