GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86_cc-pVTZ_irc_point_47 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326617 |
| 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 | 1.414938 |
| C1 | H2 | 1.092603 |
| C1 | H19 | 1.089052 |
| C1 | C3 | 1.764997 |
| C3 | H4 | 1.091998 |
| C3 | H16 | 1.090445 |
| C3 | C5 | 1.485866 |
| C5 | H21 | 1.089351 |
| C5 | C6 | 1.348095 |
| C6 | C7 | 1.504450 |
| C6 | H15 | 1.094672 |
| C7 | C10 | 1.573180 |
| C7 | H8 | 1.095338 |
| C7 | H9 | 1.093319 |
| C10 | C13 | 1.560797 |
| C10 | H12 | 1.093191 |
| C10 | H11 | 1.095559 |
| C13 | H17 | 1.093664 |
| C13 | H20 | 1.111122 |
| C13 | C14 | 1.469623 |
| C14 | H18 | 1.093521 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.12946415 | Eh |
| Nuclear Repulsion | 379.37208242 | Eh |
| Electronic Energy | -690.50154657 | Eh |
| One Electron Energy | -1159.14965574 | Eh |
| Two Electron Energy | 468.64810917 | Eh |
| Potential Energy | -620.85798280 | Eh |
| Kinetic Energy | 309.72851865 | Eh |
| Virial Ratio | 2.00452314 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.18134 | -1.09756 | -0.91622 |
| y | 1.68953 | -0.55708 | 1.13244 |
| z | 0.36962 | -0.50055 | -0.13094 |
| μ [Debye] | 3.71749 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.12946415 | Eh |
| Final Single Point Energy | -311.8321826 | |
| Nuclear Repulsion | 379.37208242 | Eh |
Report data
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