GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86_def2-TZVP_irc_point_125 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326469 |
| 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 | 1.549814 |
| C1 | H2 | 1.093098 |
| C1 | H19 | 1.092973 |
| C1 | C3 | 1.552685 |
| C3 | C5 | 1.515080 |
| C3 | H16 | 1.093356 |
| C3 | H4 | 1.090309 |
| C5 | H21 | 1.090562 |
| C5 | C6 | 1.384206 |
| C6 | C7 | 1.499925 |
| C6 | H15 | 1.088999 |
| C7 | C10 | 1.567596 |
| C7 | H8 | 1.095311 |
| C7 | H9 | 1.092865 |
| C10 | C13 | 1.540480 |
| C10 | H11 | 1.095642 |
| C10 | H12 | 1.092983 |
| C13 | H17 | 1.095329 |
| C13 | H20 | 1.098598 |
| C13 | C14 | 1.506626 |
| C14 | H18 | 1.093378 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.18666675 | Eh |
| Nuclear Repulsion | 387.55454735 | Eh |
| Electronic Energy | -698.74121410 | Eh |
| One Electron Energy | -1175.31569544 | Eh |
| Two Electron Energy | 476.57448134 | Eh |
| Potential Energy | -621.21976565 | Eh |
| Kinetic Energy | 310.03309890 | Eh |
| Virial Ratio | 2.00372079 | |
| MP2 Energy | -311.87134713 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55710 | -0.71901 | -0.16191 |
| y | 1.82922 | -1.97377 | -0.14455 |
| z | 0.23518 | -0.43087 | -0.19569 |
| μ [Debye] | 0.74280 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.18666675 | Eh |
| Final Single Point Energy | -311.87134713 | |
| Nuclear Repulsion | 387.55454735 | Eh |
| MP2 Energy | -311.87134713 | Eh |
Report data
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