GENERAL INFO
| Title: | benchmark_M06-2X_def2-TZVP_irc_point_58 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325439 |
| 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 | 1.433349 |
| C1 | H2 | 1.094085 |
| C1 | H19 | 1.090817 |
| C1 | C3 | 1.704660 |
| C3 | H4 | 1.093334 |
| C3 | H16 | 1.092102 |
| C3 | C5 | 1.504253 |
| C5 | H21 | 1.089585 |
| C5 | C6 | 1.339863 |
| C6 | C7 | 1.499817 |
| C6 | H15 | 1.094419 |
| C7 | C10 | 1.561438 |
| C7 | H8 | 1.095064 |
| C7 | H9 | 1.094396 |
| C10 | C13 | 1.577616 |
| C10 | H12 | 1.093315 |
| C10 | H11 | 1.095738 |
| C13 | H17 | 1.091916 |
| C13 | H20 | 1.113716 |
| C13 | C14 | 1.458573 |
| C14 | H18 | 1.094442 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.27814993 | Eh |
| Nuclear Repulsion | 379.09690709 | Eh |
| Electronic Energy | -691.37505702 | Eh |
| One Electron Energy | -1159.03482468 | Eh |
| Two Electron Energy | 467.65976766 | Eh |
| Potential Energy | -622.66826211 | Eh |
| Kinetic Energy | 310.39011218 | Eh |
| Virial Ratio | 2.00608279 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.29693 | -1.07511 | -0.77819 |
| y | 1.95807 | -0.61965 | 1.33842 |
| z | 0.21821 | -0.36461 | -0.14640 |
| μ [Debye] | 3.95278 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.27814993 | Eh |
| Final Single Point Energy | -312.27814993 | |
| Nuclear Repulsion | 379.09690709 | Eh |
Report data
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