GENERAL INFO
| Title: | benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_83 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327324 |
| 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 | 1.498821 |
| C1 | H2 | 1.094949 |
| C1 | H19 | 1.095920 |
| C1 | C3 | 1.566110 |
| C3 | C5 | 1.519830 |
| C3 | H16 | 1.094801 |
| C3 | H4 | 1.093237 |
| C5 | H21 | 1.091482 |
| C5 | C6 | 1.356060 |
| C6 | C7 | 1.492923 |
| C6 | H15 | 1.090851 |
| C7 | C10 | 1.563680 |
| C7 | H8 | 1.095065 |
| C7 | H9 | 1.094807 |
| C10 | H12 | 1.093728 |
| C10 | H11 | 1.096439 |
| C10 | C13 | 1.569703 |
| C13 | H17 | 1.093260 |
| C13 | H20 | 1.107777 |
| C13 | C14 | 1.463451 |
| C14 | H18 | 1.094439 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.23699338 | Eh |
| Nuclear Repulsion | 381.33132632 | Eh |
| Electronic Energy | -693.56831971 | Eh |
| One Electron Energy | -1163.69733319 | Eh |
| Two Electron Energy | 470.12901348 | Eh |
| Potential Energy | -622.76494621 | Eh |
| Kinetic Energy | 310.52795283 | Eh |
| Virial Ratio | 2.00550366 | |
| Dispersion correction | -0.036694048 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.51931 | -0.85813 | -0.33882 |
| y | 1.91260 | -1.14172 | 0.77088 |
| z | 0.14891 | -0.27231 | -0.12339 |
| μ [Debye] | 2.16320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.23699338 | Eh |
| Final Single Point Energy | -312.27368743 | |
| Nuclear Repulsion | 381.33132632 | Eh |
| Dispersion correction | -0.036694048 | Eh |
Report data
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