GENERAL INFO
| Title: | benchmark_M06-2X_def2-TZVP_irc_point_62 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325562 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( m062x ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.449773 |
| C1 | H2 | 1.095378 |
| C1 | H19 | 1.092136 |
| C1 | C3 | 1.657036 |
| C3 | H4 | 1.093804 |
| C3 | H16 | 1.093260 |
| C3 | C5 | 1.515549 |
| C5 | H21 | 1.090041 |
| C5 | C6 | 1.340280 |
| C6 | C7 | 1.497899 |
| C6 | H15 | 1.093933 |
| C7 | C10 | 1.561637 |
| C7 | H8 | 1.094931 |
| C7 | H9 | 1.094988 |
| C10 | C13 | 1.581495 |
| C10 | H12 | 1.093383 |
| C10 | H11 | 1.095738 |
| C13 | H17 | 1.091760 |
| C13 | H20 | 1.113004 |
| C13 | C14 | 1.454302 |
| C14 | H18 | 1.094746 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.28051257 | Eh |
| Nuclear Repulsion | 379.31530086 | Eh |
| Electronic Energy | -691.59581344 | Eh |
| One Electron Energy | -1159.46584285 | Eh |
| Two Electron Energy | 467.87002941 | Eh |
| Potential Energy | -622.66573698 | Eh |
| Kinetic Energy | 310.38522441 | Eh |
| Virial Ratio | 2.00610624 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.34627 | -1.04359 | -0.69733 |
| y | 1.98072 | -0.59776 | 1.38295 |
| z | 0.18269 | -0.32781 | -0.14512 |
| μ [Debye] | 3.95402 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.28051257 | Eh |
| Final Single Point Energy | -312.28051257 | |
| Nuclear Repulsion | 379.31530086 | Eh |
Report data
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