GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86_cc-pVTZ_irc_point_56 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327153 |
| 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 | 1.426584 |
| C1 | H2 | 1.093496 |
| C1 | H19 | 1.090217 |
| C1 | C3 | 1.726594 |
| C3 | H4 | 1.092907 |
| C3 | H16 | 1.091576 |
| C3 | C5 | 1.498615 |
| C5 | H21 | 1.089403 |
| C5 | C6 | 1.340942 |
| C6 | C7 | 1.500535 |
| C6 | H15 | 1.094514 |
| C7 | C10 | 1.561968 |
| C7 | H8 | 1.095115 |
| C7 | H9 | 1.094115 |
| C10 | C13 | 1.574651 |
| C10 | H12 | 1.093287 |
| C10 | H11 | 1.095741 |
| C13 | H17 | 1.092146 |
| C13 | H20 | 1.113674 |
| C13 | C14 | 1.461030 |
| C14 | H18 | 1.094167 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.13822940 | Eh |
| Nuclear Repulsion | 379.04844163 | Eh |
| Electronic Energy | -690.18667104 | Eh |
| One Electron Energy | -1158.51684057 | Eh |
| Two Electron Energy | 468.33016953 | Eh |
| Potential Energy | -620.86401690 | Eh |
| Kinetic Energy | 309.72578750 | Eh |
| Virial Ratio | 2.00456030 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.27364 | -1.10557 | -0.83192 |
| y | 1.93484 | -0.65432 | 1.28052 |
| z | 0.24175 | -0.38410 | -0.14235 |
| μ [Debye] | 3.89823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.1382294 | Eh |
| Final Single Point Energy | -311.83874894 | |
| Nuclear Repulsion | 379.04844163 | Eh |
Report data
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