GENERAL INFO
| Title: | benchmark_M06-2X_cc-pVTZ_irc_point_99 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326077 |
| 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 | 1.516656 |
| C1 | H2 | 1.093684 |
| C1 | H19 | 1.095624 |
| C1 | C3 | 1.556896 |
| C3 | C5 | 1.514757 |
| C3 | H16 | 1.094360 |
| C3 | H4 | 1.091899 |
| C5 | H21 | 1.091571 |
| C5 | C6 | 1.368256 |
| C6 | H15 | 1.089777 |
| C6 | C7 | 1.492500 |
| C7 | C10 | 1.566661 |
| C7 | H9 | 1.093781 |
| C7 | H8 | 1.095188 |
| C10 | H12 | 1.093393 |
| C10 | H11 | 1.096578 |
| C10 | C13 | 1.552545 |
| C13 | H17 | 1.094371 |
| C13 | H20 | 1.104326 |
| C13 | C14 | 1.479955 |
| C14 | H18 | 1.093082 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.30649915 | Eh |
| Nuclear Repulsion | 383.88246377 | Eh |
| Electronic Energy | -696.18896293 | Eh |
| One Electron Energy | -1168.39747666 | Eh |
| Two Electron Energy | 472.20851374 | Eh |
| Potential Energy | -622.32865787 | Eh |
| Kinetic Energy | 310.02215872 | Eh |
| Virial Ratio | 2.00736831 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56118 | -0.80345 | -0.24227 |
| y | 1.86270 | -1.48062 | 0.38208 |
| z | 0.17228 | -0.31478 | -0.14250 |
| μ [Debye] | 1.20564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.30649915 | Eh |
| Final Single Point Energy | -312.30649915 | |
| Nuclear Repulsion | 383.88246377 | Eh |
Report data
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