GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_43 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324694 |
| 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 | 1.418118 |
| C1 | H2 | 1.092741 |
| C1 | H19 | 1.089169 |
| C1 | C3 | 1.757166 |
| C3 | H4 | 1.092130 |
| C3 | H16 | 1.090398 |
| C3 | C5 | 1.485082 |
| C5 | H21 | 1.089781 |
| C5 | C6 | 1.351511 |
| C6 | C7 | 1.505658 |
| C6 | H15 | 1.094650 |
| C7 | C10 | 1.581899 |
| C7 | H8 | 1.095441 |
| C7 | H9 | 1.093100 |
| C10 | C13 | 1.555873 |
| C10 | H12 | 1.093088 |
| C10 | H11 | 1.095414 |
| C13 | H17 | 1.095789 |
| C13 | H20 | 1.108675 |
| C13 | C14 | 1.468966 |
| C14 | H18 | 1.093519 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.20736267 | Eh |
| Nuclear Repulsion | 379.62611325 | Eh |
| Electronic Energy | -691.83347593 | Eh |
| One Electron Energy | -1160.31747463 | Eh |
| Two Electron Energy | 468.48399871 | Eh |
| Potential Energy | -622.73760970 | Eh |
| Kinetic Energy | 310.53024703 | Eh |
| Virial Ratio | 2.00540081 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.14952 | -1.00062 | -0.85110 |
| y | 1.49943 | -0.45354 | 1.04589 |
| z | 0.40836 | -0.51073 | -0.10237 |
| μ [Debye] | 3.43730 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.20736267 | Eh |
| Final Single Point Energy | -312.20736267 | |
| Nuclear Repulsion | 379.62611325 | Eh |
Report data
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