GENERAL INFO
| Title: | benchmark_M06-2X_def2-TZVP_irc_point_39 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325878 |
| 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 | 1.425214 |
| C1 | H2 | 1.092963 |
| C1 | H19 | 1.089468 |
| C1 | C3 | 1.743190 |
| C3 | H4 | 1.092286 |
| C3 | H16 | 1.090546 |
| C3 | C5 | 1.486666 |
| C5 | H21 | 1.090411 |
| C5 | C6 | 1.355341 |
| C6 | C7 | 1.506068 |
| C6 | H15 | 1.094594 |
| C7 | C10 | 1.590590 |
| C7 | H8 | 1.095529 |
| C7 | H9 | 1.092910 |
| C10 | C13 | 1.551335 |
| C10 | H12 | 1.092859 |
| C10 | H11 | 1.095238 |
| C13 | H17 | 1.103204 |
| C13 | H20 | 1.104337 |
| C13 | C14 | 1.463015 |
| C14 | H18 | 1.093650 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.25862871 | Eh |
| Nuclear Repulsion | 379.92716152 | Eh |
| Electronic Energy | -692.18579023 | Eh |
| One Electron Energy | -1160.62834617 | Eh |
| Two Electron Energy | 468.44255594 | Eh |
| Potential Energy | -622.64340959 | Eh |
| Kinetic Energy | 310.38478088 | Eh |
| Virial Ratio | 2.00603718 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.12068 | -0.97958 | -0.85891 |
| y | 1.27839 | -0.22981 | 1.04858 |
| z | 0.42790 | -0.52430 | -0.09639 |
| μ [Debye] | 3.45398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.25862871 | Eh |
| Final Single Point Energy | -312.25862871 | |
| Nuclear Repulsion | 379.92716152 | Eh |
Report data
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