GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327465 |
| 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 | 1.510030 |
| C1 | H2 | 1.094253 |
| C1 | H19 | 1.091425 |
| C1 | C3 | 1.630434 |
| C3 | H4 | 1.091398 |
| C3 | H16 | 1.094596 |
| C3 | C5 | 1.523641 |
| C5 | H17 | 1.429341 |
| C5 | H21 | 1.092895 |
| C5 | C6 | 1.375504 |
| C6 | C7 | 1.511853 |
| C6 | H15 | 1.093972 |
| C7 | C10 | 1.625469 |
| C7 | H8 | 1.094280 |
| C7 | H9 | 1.091473 |
| C10 | C13 | 1.526032 |
| C10 | H12 | 1.091476 |
| C10 | H11 | 1.094672 |
| C13 | H17 | 1.411269 |
| C13 | H20 | 1.092985 |
| C13 | C14 | 1.376212 |
| C14 | H18 | 1.093720 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18385650 | Eh |
| Nuclear Repulsion | 382.82490050 | Eh |
| Electronic Energy | -695.00875701 | Eh |
| One Electron Energy | -1166.17024163 | Eh |
| Two Electron Energy | 471.16148463 | Eh |
| Potential Energy | -622.13160173 | Eh |
| Kinetic Energy | 309.94774523 | Eh |
| Virial Ratio | 2.00721448 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00604 | -0.00425 | -0.01029 |
| y | 0.00576 | -0.00429 | 0.00147 |
| z | -0.07067 | 0.05376 | -0.01690 |
| μ [Debye] | 0.05044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.1838565 | Eh |
| Final Single Point Energy | -312.1838565 | |
| Nuclear Repulsion | 382.8249005 | Eh |
Report data
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