GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_117 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325127 |
| 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 | 1.544397 |
| C1 | H2 | 1.093229 |
| C1 | H19 | 1.093398 |
| C1 | C3 | 1.553533 |
| C3 | C5 | 1.515891 |
| C3 | H16 | 1.093590 |
| C3 | H4 | 1.090502 |
| C5 | H21 | 1.090744 |
| C5 | C6 | 1.382988 |
| C6 | C7 | 1.495490 |
| C6 | H15 | 1.089358 |
| C7 | C10 | 1.568362 |
| C7 | H8 | 1.095224 |
| C7 | H9 | 1.093112 |
| C10 | C13 | 1.540745 |
| C10 | H11 | 1.095994 |
| C10 | H12 | 1.093155 |
| C13 | H17 | 1.095233 |
| C13 | H20 | 1.099259 |
| C13 | C14 | 1.503413 |
| C14 | H18 | 1.093422 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.25256249 | Eh |
| Nuclear Repulsion | 387.21814500 | Eh |
| Electronic Energy | -699.47070749 | Eh |
| One Electron Energy | -1175.23117655 | Eh |
| Two Electron Energy | 475.76046906 | Eh |
| Potential Energy | -622.27189830 | Eh |
| Kinetic Energy | 310.01933581 | Eh |
| Virial Ratio | 2.00720351 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55281 | -0.66446 | -0.11165 |
| y | 1.84598 | -1.90938 | -0.06339 |
| z | 0.21085 | -0.37865 | -0.16781 |
| μ [Debye] | 0.53706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.25256249 | Eh |
| Final Single Point Energy | -312.25256249 | |
| Nuclear Repulsion | 387.218145 | Eh |
Report data
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