GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86-D3BJ_def2-TZVP_irc_point_95 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324219 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-PBEP86/2013 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.512064 |
| C1 | H2 | 1.093879 |
| C1 | H19 | 1.095916 |
| C1 | C3 | 1.558370 |
| C3 | C5 | 1.515742 |
| C3 | H16 | 1.094506 |
| C3 | H4 | 1.092254 |
| C5 | H21 | 1.091639 |
| C5 | C6 | 1.365126 |
| C6 | C7 | 1.492535 |
| C6 | H15 | 1.089938 |
| C7 | C10 | 1.565808 |
| C7 | H8 | 1.095179 |
| C7 | H9 | 1.094020 |
| C10 | H12 | 1.093501 |
| C10 | H11 | 1.096612 |
| C10 | C13 | 1.556515 |
| C13 | H17 | 1.094129 |
| C13 | H20 | 1.105311 |
| C13 | C14 | 1.475309 |
| C14 | H18 | 1.093411 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.16293888 | Eh |
| Nuclear Repulsion | 383.17464239 | Eh |
| Electronic Energy | -694.33758127 | Eh |
| One Electron Energy | -1166.69627403 | Eh |
| Two Electron Energy | 472.35869276 | Eh |
| Potential Energy | -621.18615388 | Eh |
| Kinetic Energy | 310.02321501 | Eh |
| Virial Ratio | 2.00367625 | |
| MP2 Energy | -311.81708423 | Eh |
| Dispersion correction | -0.014321427 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55602 | -0.90730 | -0.35128 |
| y | 1.87088 | -1.32284 | 0.54804 |
| z | 0.16520 | -0.33484 | -0.16964 |
| μ [Debye] | 1.70987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.16293888 | Eh |
| Final Single Point Energy | -311.83140566 | |
| Nuclear Repulsion | 383.17464239 | Eh |
| MP2 Energy | -311.81708423 | Eh |
| Dispersion correction | -0.014321427 | Eh |
Report data
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