GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_89 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327033 |
| 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 | 1.505556 |
| C1 | H2 | 1.094317 |
| C1 | H19 | 1.096094 |
| C1 | C3 | 1.561452 |
| C3 | C5 | 1.517661 |
| C3 | H16 | 1.094684 |
| C3 | H4 | 1.092772 |
| C5 | H21 | 1.091621 |
| C5 | C6 | 1.360532 |
| C6 | C7 | 1.492659 |
| C6 | H15 | 1.090306 |
| C7 | C10 | 1.564619 |
| C7 | H8 | 1.095140 |
| C7 | H9 | 1.094409 |
| C10 | H12 | 1.093643 |
| C10 | H11 | 1.096578 |
| C10 | C13 | 1.562982 |
| C13 | H17 | 1.093719 |
| C13 | H20 | 1.106627 |
| C13 | C14 | 1.469025 |
| C14 | H18 | 1.093963 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.06941929 | Eh |
| Nuclear Repulsion | 382.19449665 | Eh |
| Electronic Energy | -694.26391595 | Eh |
| One Electron Energy | -1165.38263259 | Eh |
| Two Electron Energy | 471.11871664 | Eh |
| Potential Energy | -622.22967729 | Eh |
| Kinetic Energy | 310.16025800 | Eh |
| Virial Ratio | 2.00615540 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.54170 | -0.83821 | -0.29651 |
| y | 1.88888 | -1.26912 | 0.61976 |
| z | 0.15573 | -0.28103 | -0.12530 |
| μ [Debye] | 1.77512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.06941929 | Eh |
| Final Single Point Energy | -312.06941929 | |
| Nuclear Repulsion | 382.19449665 | Eh |
Report data
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