GENERAL INFO
| Title: | benchmark_M06-2X_cc-pVTZ_irc_point_93 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324982 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( m062x ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.509869 |
| C1 | H2 | 1.094004 |
| C1 | H19 | 1.096012 |
| C1 | C3 | 1.559266 |
| C3 | C5 | 1.516337 |
| C3 | H16 | 1.094570 |
| C3 | H4 | 1.092430 |
| C5 | H21 | 1.091647 |
| C5 | C6 | 1.363581 |
| C6 | C7 | 1.492567 |
| C6 | H15 | 1.090042 |
| C7 | C10 | 1.565395 |
| C7 | H8 | 1.095170 |
| C7 | H9 | 1.094146 |
| C10 | H12 | 1.093552 |
| C10 | H11 | 1.096611 |
| C10 | C13 | 1.558615 |
| C13 | H17 | 1.093999 |
| C13 | H20 | 1.105772 |
| C13 | C14 | 1.473128 |
| C14 | H18 | 1.093596 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.30086645 | Eh |
| Nuclear Repulsion | 382.83622666 | Eh |
| Electronic Energy | -695.13709311 | Eh |
| One Electron Energy | -1166.33846270 | Eh |
| Two Electron Energy | 471.20136959 | Eh |
| Potential Energy | -622.31716960 | Eh |
| Kinetic Energy | 310.01630314 | Eh |
| Virial Ratio | 2.00736917 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55213 | -0.84718 | -0.29505 |
| y | 1.87614 | -1.31327 | 0.56287 |
| z | 0.16184 | -0.29989 | -0.13806 |
| μ [Debye] | 1.65302 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.30086645 | Eh |
| Final Single Point Energy | -312.30086645 | |
| Nuclear Repulsion | 382.83622666 | Eh |
Report data
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