GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_20 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327478 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-PBEP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.485767 |
| C1 | H2 | 1.093919 |
| C1 | H19 | 1.090900 |
| C1 | C3 | 1.659077 |
| C3 | H4 | 1.091769 |
| C3 | H16 | 1.093659 |
| C3 | C5 | 1.515498 |
| C5 | H21 | 1.092209 |
| C5 | C6 | 1.373300 |
| C6 | C7 | 1.505479 |
| C6 | H15 | 1.094525 |
| C7 | C10 | 1.619642 |
| C7 | H8 | 1.094685 |
| C7 | H9 | 1.091730 |
| C10 | C13 | 1.536032 |
| C10 | H12 | 1.091499 |
| C10 | H11 | 1.094901 |
| C13 | H17 | 1.262491 |
| C13 | H20 | 1.094492 |
| C13 | C14 | 1.397159 |
| C14 | H18 | 1.094413 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.06665184 | Eh |
| Nuclear Repulsion | 382.13971372 | Eh |
| Electronic Energy | -693.20636555 | Eh |
| One Electron Energy | -1164.28940540 | Eh |
| Two Electron Energy | 471.08303985 | Eh |
| Potential Energy | -620.72299226 | Eh |
| Kinetic Energy | 309.65634043 | Eh |
| Virial Ratio | 2.00455444 | |
| Dispersion correction | -0.012065846 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00037 | -0.17841 | -0.17878 |
| y | 0.21090 | 0.06493 | 0.27583 |
| z | 0.10961 | -0.12780 | -0.01819 |
| μ [Debye] | 0.83677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.06665184 | Eh |
| Final Single Point Energy | -311.784555 | |
| Nuclear Repulsion | 382.13971372 | Eh |
| Dispersion correction | -0.012065846 | Eh |
Report data
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