GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_111 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327096 |
| 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 | 1.533652 |
| C1 | H2 | 1.093340 |
| C1 | H19 | 1.094191 |
| C1 | C3 | 1.554326 |
| C3 | C5 | 1.514391 |
| C3 | H16 | 1.093819 |
| C3 | H4 | 1.090876 |
| C5 | H21 | 1.091069 |
| C5 | C6 | 1.378124 |
| C6 | H15 | 1.089526 |
| C6 | C7 | 1.493152 |
| C7 | C10 | 1.568687 |
| C7 | H9 | 1.093246 |
| C7 | H8 | 1.095168 |
| C10 | C13 | 1.543169 |
| C10 | H11 | 1.096212 |
| C10 | H12 | 1.093130 |
| C13 | H17 | 1.095001 |
| C13 | H20 | 1.100942 |
| C13 | C14 | 1.495878 |
| C14 | H18 | 1.093069 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.25141793 | Eh |
| Nuclear Repulsion | 386.18376086 | Eh |
| Electronic Energy | -698.43517879 | Eh |
| One Electron Energy | -1173.20384236 | Eh |
| Two Electron Energy | 474.76866356 | Eh |
| Potential Energy | -622.26199454 | Eh |
| Kinetic Energy | 310.01057661 | Eh |
| Virial Ratio | 2.00722827 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55932 | -0.69060 | -0.13128 |
| y | 1.85148 | -1.80698 | 0.04451 |
| z | 0.19517 | -0.35182 | -0.15666 |
| μ [Debye] | 0.53170 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.25141793 | Eh |
| Final Single Point Energy | -312.25141793 | |
| Nuclear Repulsion | 386.18376086 | Eh |
Report data
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