GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_101 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325648 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.519102 |
| C1 | H2 | 1.093610 |
| C1 | H19 | 1.095435 |
| C1 | C3 | 1.556299 |
| C3 | C5 | 1.514394 |
| C3 | H16 | 1.094280 |
| C3 | H4 | 1.091722 |
| C5 | H21 | 1.091514 |
| C5 | C6 | 1.369844 |
| C6 | H15 | 1.089718 |
| C6 | C7 | 1.492503 |
| C7 | C10 | 1.567083 |
| C7 | H9 | 1.093671 |
| C7 | H8 | 1.095186 |
| C10 | H12 | 1.093339 |
| C10 | H11 | 1.096542 |
| C10 | C13 | 1.550693 |
| C13 | H17 | 1.094484 |
| C13 | H20 | 1.103800 |
| C13 | C14 | 1.482422 |
| C14 | H18 | 1.092963 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.07620682 | Eh |
| Nuclear Repulsion | 384.25037793 | Eh |
| Electronic Energy | -696.32658475 | Eh |
| One Electron Energy | -1169.38270355 | Eh |
| Two Electron Energy | 473.05611880 | Eh |
| Potential Energy | -621.72365787 | Eh |
| Kinetic Energy | 309.64745105 | Eh |
| Virial Ratio | 2.00784362 | |
| Dispersion correction | -0.018644784 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56251 | -0.76660 | -0.20409 |
| y | 1.85977 | -1.56694 | 0.29283 |
| z | 0.17592 | -0.31226 | -0.13634 |
| μ [Debye] | 0.97118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.07620682 | Eh |
| Final Single Point Energy | -312.09485161 | |
| Nuclear Repulsion | 384.25037793 | Eh |
| Dispersion correction | -0.018644784 | Eh |
Report data
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