GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86_cc-pVTZ_irc_point_109 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326174 |
| 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 | 1.530365 |
| 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 | -311.17823539 | Eh |
| Nuclear Repulsion | 385.79197407 | Eh |
| Electronic Energy | -696.97020946 | Eh |
| One Electron Energy | -1171.80490460 | Eh |
| Two Electron Energy | 474.83469514 | Eh |
| Potential Energy | -620.92036996 | Eh |
| Kinetic Energy | 309.74213457 | Eh |
| Virial Ratio | 2.00463644 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56102 | -0.72114 | -0.16011 |
| y | 1.85290 | -1.78772 | 0.06518 |
| z | 0.19100 | -0.34645 | -0.15545 |
| μ [Debye] | 0.59093 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.17823539 | Eh |
| Final Single Point Energy | -311.88232469 | |
| Nuclear Repulsion | 385.79197407 | Eh |
Report data
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