GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86_def2-TZVP_irc_point_126 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324759 |
| 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 | 1.549812 |
| C1 | H2 | 1.093060 |
| C1 | H19 | 1.092939 |
| C1 | C3 | 1.552647 |
| C3 | C5 | 1.515075 |
| C3 | H16 | 1.093323 |
| C3 | H4 | 1.090283 |
| C5 | H21 | 1.090556 |
| C5 | C6 | 1.384201 |
| C6 | C7 | 1.499924 |
| C6 | H15 | 1.088989 |
| C7 | C10 | 1.567574 |
| C7 | H8 | 1.095281 |
| C7 | H9 | 1.092840 |
| C10 | C13 | 1.540480 |
| C10 | H11 | 1.095618 |
| C10 | H12 | 1.092965 |
| C13 | H17 | 1.095323 |
| C13 | H20 | 1.098596 |
| C13 | C14 | 1.506622 |
| C14 | H18 | 1.093370 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.18667172 | Eh |
| Nuclear Repulsion | 387.55730452 | Eh |
| Electronic Energy | -698.74397624 | Eh |
| One Electron Energy | -1175.32105673 | Eh |
| Two Electron Energy | 476.57708049 | Eh |
| Potential Energy | -621.22028378 | Eh |
| Kinetic Energy | 310.03361205 | Eh |
| Virial Ratio | 2.00371914 | |
| MP2 Energy | -311.87134883 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55716 | -0.71912 | -0.16196 |
| y | 1.82918 | -1.97373 | -0.14456 |
| z | 0.23526 | -0.43095 | -0.19569 |
| μ [Debye] | 0.74289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.18667172 | Eh |
| Final Single Point Energy | -311.87134883 | |
| Nuclear Repulsion | 387.55730452 | Eh |
| MP2 Energy | -311.87134883 | Eh |
Report data
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