GENERAL INFO
| Title: | benchmark_M06-2X_cc-pVTZ_irc_point_102 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324951 |
| 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 | 1.520364 |
| C1 | H2 | 1.093576 |
| C1 | H19 | 1.095307 |
| C1 | C3 | 1.556040 |
| C3 | C5 | 1.514244 |
| C3 | H16 | 1.094233 |
| C3 | H4 | 1.091618 |
| C5 | H21 | 1.091484 |
| C5 | C6 | 1.370648 |
| C6 | H15 | 1.089690 |
| C6 | C7 | 1.492511 |
| C7 | C10 | 1.567288 |
| C7 | H9 | 1.093619 |
| C7 | H8 | 1.095183 |
| C10 | H12 | 1.093299 |
| C10 | H11 | 1.096509 |
| C10 | C13 | 1.549810 |
| C13 | H17 | 1.094531 |
| C13 | H20 | 1.103488 |
| C13 | C14 | 1.483679 |
| C14 | H18 | 1.092984 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.30920802 | Eh |
| Nuclear Repulsion | 384.43807379 | Eh |
| Electronic Energy | -696.74728181 | Eh |
| One Electron Energy | -1169.49030588 | Eh |
| Two Electron Energy | 472.74302407 | Eh |
| Potential Energy | -622.33550292 | Eh |
| Kinetic Energy | 310.02629490 | Eh |
| Virial Ratio | 2.00736361 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56285 | -0.77940 | -0.21654 |
| y | 1.85862 | -1.56222 | 0.29640 |
| z | 0.17767 | -0.32388 | -0.14621 |
| μ [Debye] | 1.00432 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.30920802 | Eh |
| Final Single Point Energy | -312.30920802 | |
| Nuclear Repulsion | 384.43807379 | Eh |
Report data
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