GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86-D3BJ_def2-TZVP_irc_point_69 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326085 |
| 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 | 1.474526 |
| C1 | H2 | 1.096384 |
| C1 | H19 | 1.094085 |
| C1 | C3 | 1.598024 |
| C3 | H4 | 1.093971 |
| C3 | H16 | 1.094532 |
| C3 | C5 | 1.523546 |
| C5 | H21 | 1.090755 |
| C5 | C6 | 1.345763 |
| C6 | C7 | 1.494926 |
| C6 | H15 | 1.092802 |
| C7 | C10 | 1.562736 |
| C7 | H8 | 1.094854 |
| C7 | H9 | 1.095378 |
| C10 | C13 | 1.581738 |
| C10 | H12 | 1.093578 |
| C10 | H11 | 1.095884 |
| C13 | H17 | 1.092184 |
| C13 | H20 | 1.110822 |
| C13 | C14 | 1.453571 |
| C14 | H18 | 1.094806 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.14350898 | Eh |
| Nuclear Repulsion | 379.85044760 | Eh |
| Electronic Energy | -690.99395658 | Eh |
| One Electron Energy | -1160.14406376 | Eh |
| Two Electron Energy | 469.15010719 | Eh |
| Potential Energy | -621.15980409 | Eh |
| Kinetic Energy | 310.01629511 | Eh |
| Virial Ratio | 2.00363598 | |
| MP2 Energy | -311.79440424 | Eh |
| Dispersion correction | -0.014158356 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.42650 | -1.05197 | -0.62546 |
| y | 1.97302 | -0.61301 | 1.36002 |
| z | 0.15210 | -0.33090 | -0.17880 |
| μ [Debye] | 3.83198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.14350898 | Eh |
| Final Single Point Energy | -311.8085626 | |
| Nuclear Repulsion | 379.8504476 | Eh |
| MP2 Energy | -311.79440424 | Eh |
| Dispersion correction | -0.014158356 | Eh |
Report data
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