GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_115 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325604 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.540841 |
| C1 | H2 | 1.093255 |
| C1 | H19 | 1.093650 |
| C1 | C3 | 1.553796 |
| C3 | C5 | 1.515379 |
| C3 | H16 | 1.093645 |
| C3 | H4 | 1.090597 |
| C5 | H21 | 1.090845 |
| C5 | C6 | 1.381537 |
| C6 | H15 | 1.089435 |
| C6 | C7 | 1.494341 |
| C7 | C10 | 1.568684 |
| C7 | H9 | 1.093145 |
| C7 | H8 | 1.095185 |
| C10 | C13 | 1.541273 |
| C10 | H11 | 1.096052 |
| C10 | H12 | 1.093121 |
| C13 | H17 | 1.095177 |
| C13 | H20 | 1.099789 |
| C13 | C14 | 1.501196 |
| C14 | H18 | 1.093321 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.25547386 | Eh |
| Nuclear Repulsion | 386.92525414 | Eh |
| Electronic Energy | -699.18072800 | Eh |
| One Electron Energy | -1174.69846815 | Eh |
| Two Electron Energy | 475.51774015 | Eh |
| Potential Energy | -622.82464407 | Eh |
| Kinetic Energy | 310.56917021 | Eh |
| Virial Ratio | 2.00542972 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55495 | -0.66763 | -0.11268 |
| y | 1.84815 | -1.88138 | -0.03323 |
| z | 0.20473 | -0.37015 | -0.16542 |
| μ [Debye] | 0.51572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.25547386 | Eh |
| Final Single Point Energy | -312.25547386 | |
| Nuclear Repulsion | 386.92525414 | Eh |
Report data
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