GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_18 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325305 |
| 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 | 1.492242 |
| C1 | H2 | 1.094008 |
| C1 | H19 | 1.091024 |
| C1 | C3 | 1.651049 |
| C3 | H4 | 1.091610 |
| C3 | H16 | 1.094016 |
| C3 | C5 | 1.518727 |
| C5 | H21 | 1.092266 |
| C5 | C6 | 1.374332 |
| C6 | C7 | 1.505943 |
| C6 | H15 | 1.094435 |
| C7 | C10 | 1.621587 |
| C7 | H8 | 1.094519 |
| C7 | H9 | 1.091627 |
| C10 | C13 | 1.533941 |
| C10 | H12 | 1.091473 |
| C10 | H11 | 1.094841 |
| C13 | H17 | 1.299737 |
| C13 | H20 | 1.093928 |
| C13 | C14 | 1.390310 |
| C14 | H18 | 1.094273 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.01662701 | Eh |
| Nuclear Repulsion | 382.37027704 | Eh |
| Electronic Energy | -694.38690405 | Eh |
| One Electron Energy | -1165.36002563 | Eh |
| Two Electron Energy | 470.97312158 | Eh |
| Potential Energy | -622.13418334 | Eh |
| Kinetic Energy | 310.11755633 | Eh |
| Virial Ratio | 2.00612371 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00678 | -0.10787 | -0.11465 |
| y | 0.13710 | 0.04352 | 0.18061 |
| z | 0.05439 | -0.07911 | -0.02471 |
| μ [Debye] | 0.54739 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.01662701 | Eh |
| Final Single Point Energy | -312.01662701 | |
| Nuclear Repulsion | 382.37027704 | Eh |
Report data
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