GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86_cc-pVTZ_irc_point_33 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327415 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-PBEP86/2013 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.440669 |
| C1 | H2 | 1.093341 |
| C1 | H19 | 1.090022 |
| C1 | C3 | 1.718402 |
| C3 | H4 | 1.092440 |
| C3 | H16 | 1.091099 |
| C3 | C5 | 1.492633 |
| C5 | H21 | 1.091448 |
| C5 | C6 | 1.361539 |
| C6 | C7 | 1.505737 |
| C6 | H15 | 1.094493 |
| C7 | C10 | 1.601621 |
| C7 | H8 | 1.095556 |
| C7 | H9 | 1.092601 |
| C10 | C13 | 1.545876 |
| C10 | H12 | 1.092413 |
| C10 | H11 | 1.095092 |
| C13 | H17 | 1.123885 |
| C13 | H20 | 1.101993 |
| C13 | C14 | 1.447103 |
| C14 | H18 | 1.093789 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.10413682 | Eh |
| Nuclear Repulsion | 380.47693999 | Eh |
| Electronic Energy | -691.58107680 | Eh |
| One Electron Energy | -1161.24429202 | Eh |
| Two Electron Energy | 469.66321522 | Eh |
| Potential Energy | -620.79861351 | Eh |
| Kinetic Energy | 309.69447670 | Eh |
| Virial Ratio | 2.00455178 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.08020 | -0.83578 | -0.75558 |
| y | 0.92736 | -0.04820 | 0.87916 |
| z | 0.40488 | -0.46242 | -0.05754 |
| μ [Debye] | 2.95018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.10413682 | Eh |
| Final Single Point Energy | -311.81264045 | |
| Nuclear Repulsion | 380.47693999 | Eh |
Report data
This HTML file
