GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86_cc-pVTZ_irc_point_105 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326747 |
| 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 | 1.524395 |
| C1 | H2 | 1.093488 |
| C1 | H19 | 1.094977 |
| C1 | C3 | 1.555340 |
| C3 | C5 | 1.513988 |
| C3 | H16 | 1.094103 |
| C3 | H4 | 1.091364 |
| C5 | H21 | 1.091368 |
| C5 | C6 | 1.373082 |
| C6 | H15 | 1.089628 |
| C6 | C7 | 1.492584 |
| C7 | C10 | 1.567868 |
| C7 | H9 | 1.093475 |
| C7 | H8 | 1.095179 |
| C10 | C13 | 1.547304 |
| C10 | H11 | 1.096431 |
| C10 | H12 | 1.093232 |
| C13 | H17 | 1.094700 |
| C13 | H20 | 1.102684 |
| C13 | C14 | 1.487622 |
| C14 | H18 | 1.092917 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.17553857 | Eh |
| Nuclear Repulsion | 385.01024815 | Eh |
| Electronic Energy | -696.18578672 | Eh |
| One Electron Energy | -1170.26454115 | Eh |
| Two Electron Energy | 474.07875442 | Eh |
| Potential Energy | -620.91157518 | Eh |
| Kinetic Energy | 309.73603660 | Eh |
| Virial Ratio | 2.00464751 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56296 | -0.75258 | -0.18962 |
| y | 1.85581 | -1.69647 | 0.15934 |
| z | 0.18322 | -0.33109 | -0.14787 |
| μ [Debye] | 0.73321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.17553857 | Eh |
| Final Single Point Energy | -311.87932178 | |
| Nuclear Repulsion | 385.01024815 | Eh |
Report data
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