GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86_cc-pVTZ_irc_point_120 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324606 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-PBEP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.547733 |
| C1 | H2 | 1.093200 |
| C1 | H19 | 1.093169 |
| C1 | C3 | 1.553124 |
| C3 | C5 | 1.515808 |
| C3 | H16 | 1.093526 |
| C3 | H4 | 1.090440 |
| C5 | H21 | 1.090668 |
| C5 | C6 | 1.383908 |
| C6 | C7 | 1.497729 |
| C6 | H15 | 1.089197 |
| C7 | C10 | 1.567582 |
| C7 | H8 | 1.095317 |
| C7 | H9 | 1.093044 |
| C10 | C13 | 1.540536 |
| C10 | H11 | 1.095874 |
| C10 | H12 | 1.093112 |
| C13 | H17 | 1.095295 |
| C13 | H20 | 1.098802 |
| C13 | C14 | 1.505315 |
| C14 | H18 | 1.093421 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.18243414 | Eh |
| Nuclear Repulsion | 387.43445236 | Eh |
| Electronic Energy | -698.61688650 | Eh |
| One Electron Energy | -1175.03844354 | Eh |
| Two Electron Energy | 476.42155704 | Eh |
| Potential Energy | -620.93763334 | Eh |
| Kinetic Energy | 309.75519920 | Eh |
| Virial Ratio | 2.00460762 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55187 | -0.69586 | -0.14399 |
| y | 1.84142 | -1.94389 | -0.10247 |
| z | 0.22174 | -0.39141 | -0.16967 |
| μ [Debye] | 0.62271 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.18243414 | Eh |
| Final Single Point Energy | -311.88661596 | |
| Nuclear Repulsion | 387.43445236 | Eh |
Report data
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