GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86-D3BJ_def2-TZVP_irc_point_72 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324952 |
| 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 | 1.481720 |
| C1 | H2 | 1.096249 |
| C1 | H19 | 1.094655 |
| C1 | C3 | 1.585599 |
| C3 | H4 | 1.093868 |
| C3 | H16 | 1.094724 |
| C3 | C5 | 1.523426 |
| C5 | H21 | 1.090965 |
| C5 | C6 | 1.348094 |
| C6 | C7 | 1.494209 |
| C6 | H15 | 1.092308 |
| C7 | C10 | 1.562913 |
| C7 | H8 | 1.094884 |
| C7 | H9 | 1.095345 |
| C10 | C13 | 1.580125 |
| C10 | H12 | 1.093650 |
| C10 | H11 | 1.096004 |
| C13 | H17 | 1.092417 |
| C13 | H20 | 1.109991 |
| C13 | C14 | 1.455105 |
| C14 | H18 | 1.094812 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.12684234 | Eh |
| Nuclear Repulsion | 380.10891249 | Eh |
| Electronic Energy | -691.23575482 | Eh |
| One Electron Energy | -1160.64283200 | Eh |
| Two Electron Energy | 469.40707718 | Eh |
| Potential Energy | -621.13785042 | Eh |
| Kinetic Energy | 310.01100808 | Eh |
| Virial Ratio | 2.00359934 | |
| MP2 Energy | -311.79643362 | Eh |
| Dispersion correction | -0.011865136 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.45289 | -1.04468 | -0.59179 |
| y | 1.96144 | -0.66881 | 1.29263 |
| z | 0.14777 | -0.32641 | -0.17864 |
| μ [Debye] | 3.64199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.12684234 | Eh |
| Final Single Point Energy | -311.80829876 | |
| Nuclear Repulsion | 380.10891249 | Eh |
| MP2 Energy | -311.79643362 | Eh |
| Dispersion correction | -0.011865136 | Eh |
Report data
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