GENERAL INFO
| Title: | benchmark_M06-2X_cc-pVTZ_irc_point_103 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326522 |
| 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 | 1.521673 |
| C1 | H2 | 1.093544 |
| C1 | H19 | 1.095212 |
| C1 | C3 | 1.555787 |
| C3 | C5 | 1.514129 |
| C3 | H16 | 1.094192 |
| C3 | H4 | 1.091538 |
| C5 | H21 | 1.091450 |
| C5 | C6 | 1.371454 |
| C6 | H15 | 1.089670 |
| C6 | C7 | 1.492526 |
| C7 | C10 | 1.567490 |
| C7 | H9 | 1.093569 |
| C7 | H8 | 1.095184 |
| C10 | H12 | 1.093279 |
| C10 | H11 | 1.096489 |
| C10 | C13 | 1.548943 |
| C13 | H17 | 1.094595 |
| C13 | H20 | 1.103242 |
| C13 | C14 | 1.484977 |
| C14 | H18 | 1.092952 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.31007760 | Eh |
| Nuclear Repulsion | 384.62672897 | Eh |
| Electronic Energy | -696.93680657 | Eh |
| One Electron Energy | -1169.86132879 | Eh |
| Two Electron Energy | 472.92452222 | Eh |
| Potential Energy | -622.33773952 | Eh |
| Kinetic Energy | 310.02766193 | Eh |
| Virial Ratio | 2.00736197 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56306 | -0.77115 | -0.20809 |
| y | 1.85757 | -1.58896 | 0.26862 |
| z | 0.17950 | -0.32716 | -0.14766 |
| μ [Debye] | 0.94170 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.3100776 | Eh |
| Final Single Point Energy | -312.3100776 | |
| Nuclear Repulsion | 384.62672897 | Eh |
Report data
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