GENERAL INFO
| Title: | benchmark_M06-2X_def2-TZVP_irc_point_50 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327330 |
| 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 | 1.415611 |
| C1 | H2 | 1.092644 |
| C1 | H19 | 1.089177 |
| C1 | C3 | 1.763271 |
| C3 | H4 | 1.092062 |
| C3 | H16 | 1.090630 |
| C3 | C5 | 1.488124 |
| C5 | H21 | 1.089213 |
| C5 | C6 | 1.345668 |
| C6 | C7 | 1.503101 |
| C6 | H15 | 1.094648 |
| C7 | C10 | 1.567684 |
| C7 | H8 | 1.095256 |
| C7 | H9 | 1.093521 |
| C10 | C13 | 1.564944 |
| C10 | H12 | 1.093224 |
| C10 | H11 | 1.095651 |
| C13 | H17 | 1.092951 |
| C13 | H20 | 1.112498 |
| C13 | C14 | 1.467476 |
| C14 | H18 | 1.093567 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.27266344 | Eh |
| Nuclear Repulsion | 379.20860438 | Eh |
| Electronic Energy | -691.48126782 | Eh |
| One Electron Energy | -1159.25211356 | Eh |
| Two Electron Energy | 467.77084574 | Eh |
| Potential Energy | -622.67130348 | Eh |
| Kinetic Energy | 310.39864004 | Eh |
| Virial Ratio | 2.00603747 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.20886 | -1.07454 | -0.86567 |
| y | 1.80194 | -0.61367 | 1.18827 |
| z | 0.32886 | -0.46929 | -0.14043 |
| μ [Debye] | 3.75386 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.27266344 | Eh |
| Final Single Point Energy | -312.27266344 | |
| Nuclear Repulsion | 379.20860438 | Eh |
Report data
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