GENERAL INFO
| Title: | benchmark_M06-2X_cc-pVTZ_irc_point_38 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323860 |
| 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 | 1.427400 |
| C1 | H2 | 1.093044 |
| C1 | H19 | 1.089580 |
| C1 | C3 | 1.739258 |
| C3 | H4 | 1.092399 |
| C3 | H16 | 1.090630 |
| C3 | C5 | 1.487336 |
| C5 | H21 | 1.090603 |
| C5 | C6 | 1.356230 |
| C6 | C7 | 1.506182 |
| C6 | H15 | 1.094596 |
| C7 | C10 | 1.592583 |
| C7 | H8 | 1.095545 |
| C7 | H9 | 1.092868 |
| C10 | C13 | 1.550532 |
| C10 | H12 | 1.092758 |
| C10 | H11 | 1.095247 |
| C13 | H17 | 1.098708 |
| C13 | H20 | 1.107048 |
| C13 | C14 | 1.461200 |
| C14 | H18 | 1.093543 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.25575182 | Eh |
| Nuclear Repulsion | 380.02560564 | Eh |
| Electronic Energy | -692.28135746 | Eh |
| One Electron Energy | -1160.75368138 | Eh |
| Two Electron Energy | 468.47232392 | Eh |
| Potential Energy | -622.27539762 | Eh |
| Kinetic Energy | 310.01964580 | Eh |
| Virial Ratio | 2.00721279 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.11512 | -0.96118 | -0.84606 |
| y | 1.22673 | -0.19208 | 1.03466 |
| z | 0.42395 | -0.51642 | -0.09247 |
| μ [Debye] | 3.40533 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.25575182 | Eh |
| Final Single Point Energy | -312.25575182 | |
| Nuclear Repulsion | 380.02560564 | Eh |
Report data
This HTML file
