GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_57 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324695 |
| 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 | 1.429790 |
| C1 | H2 | 1.093774 |
| C1 | H19 | 1.090504 |
| C1 | C3 | 1.716028 |
| C3 | H4 | 1.093122 |
| C3 | H16 | 1.091828 |
| C3 | C5 | 1.501335 |
| C5 | H21 | 1.089489 |
| C5 | C6 | 1.340328 |
| C6 | C7 | 1.500186 |
| C6 | H15 | 1.094475 |
| C7 | C10 | 1.561635 |
| C7 | H8 | 1.095091 |
| C7 | H9 | 1.094250 |
| C10 | C13 | 1.576198 |
| C10 | H12 | 1.093300 |
| C10 | H11 | 1.095741 |
| C13 | H17 | 1.092033 |
| C13 | H20 | 1.113715 |
| C13 | C14 | 1.459812 |
| C14 | H18 | 1.094311 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.21893428 | Eh |
| Nuclear Repulsion | 379.06585541 | Eh |
| Electronic Energy | -691.28478969 | Eh |
| One Electron Energy | -1159.22809930 | Eh |
| Two Electron Energy | 467.94330962 | Eh |
| Potential Energy | -622.74493416 | Eh |
| Kinetic Energy | 310.52599988 | Eh |
| Virial Ratio | 2.00545183 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.28519 | -1.06099 | -0.77580 |
| y | 1.94750 | -0.65549 | 1.29201 |
| z | 0.22951 | -0.36143 | -0.13192 |
| μ [Debye] | 3.84524 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.21893428 | Eh |
| Final Single Point Energy | -312.21893428 | |
| Nuclear Repulsion | 379.06585541 | Eh |
Report data
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