GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_67 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326485 |
| 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 | 1.468637 |
| C1 | H2 | 1.096326 |
| C1 | H19 | 1.093635 |
| C1 | C3 | 1.610113 |
| C3 | H4 | 1.094014 |
| C3 | H16 | 1.094309 |
| C3 | C5 | 1.522834 |
| C5 | H21 | 1.090582 |
| C5 | C6 | 1.344093 |
| C6 | C7 | 1.495573 |
| C6 | H15 | 1.093139 |
| C7 | C10 | 1.562521 |
| C7 | H8 | 1.094851 |
| C7 | H9 | 1.095347 |
| C10 | C13 | 1.582331 |
| C10 | H12 | 1.093521 |
| C10 | H11 | 1.095817 |
| C13 | H17 | 1.092030 |
| C13 | H20 | 1.111462 |
| C13 | C14 | 1.452982 |
| C14 | H18 | 1.094798 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.22553513 | Eh |
| Nuclear Repulsion | 379.68820234 | Eh |
| Electronic Energy | -691.91373746 | Eh |
| One Electron Energy | -1160.45210402 | Eh |
| Two Electron Energy | 468.53836656 | Eh |
| Potential Energy | -622.74633428 | Eh |
| Kinetic Energy | 310.52079915 | Eh |
| Virial Ratio | 2.00548993 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.40603 | -0.93078 | -0.52475 |
| y | 1.97897 | -0.76937 | 1.20961 |
| z | 0.15738 | -0.28008 | -0.12270 |
| μ [Debye] | 3.36591 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.22553513 | Eh |
| Final Single Point Energy | -312.22553513 | |
| Nuclear Repulsion | 379.68820234 | Eh |
Report data
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