GENERAL INFO
| Title: | benchmark_M06-2X_def2-TZVP_irc_point_109 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327384 |
| 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 | 1.530365 |
| C1 | H2 | 1.093387 |
| C1 | H19 | 1.094461 |
| C1 | C3 | 1.554621 |
| C3 | C5 | 1.514109 |
| C3 | H16 | 1.093914 |
| C3 | H4 | 1.091032 |
| C5 | H21 | 1.091176 |
| C5 | C6 | 1.376417 |
| C6 | H15 | 1.089560 |
| C6 | C7 | 1.492864 |
| C7 | C10 | 1.568488 |
| C7 | H9 | 1.093313 |
| C7 | H8 | 1.095169 |
| C10 | C13 | 1.544403 |
| C10 | H11 | 1.096291 |
| C10 | H12 | 1.093156 |
| C13 | H17 | 1.094902 |
| C13 | H20 | 1.101527 |
| C13 | C14 | 1.493104 |
| C14 | H18 | 1.092978 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.31604834 | Eh |
| Nuclear Repulsion | 385.79197407 | Eh |
| Electronic Energy | -698.10802241 | Eh |
| One Electron Energy | -1172.21678254 | Eh |
| Two Electron Energy | 474.10876013 | Eh |
| Potential Energy | -622.72323824 | Eh |
| Kinetic Energy | 310.40718990 | Eh |
| Virial Ratio | 2.00614953 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56102 | -0.72175 | -0.16073 |
| y | 1.85290 | -1.74236 | 0.11054 |
| z | 0.19100 | -0.34893 | -0.15792 |
| μ [Debye] | 0.63795 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.31604834 | Eh |
| Final Single Point Energy | -312.31604834 | |
| Nuclear Repulsion | 385.79197407 | Eh |
Report data
This HTML file
