GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86-D3BJ_def2-TZVP_irc_point_20 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323642 |
| 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 | 1.485767 |
| 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 | -311.08949499 | Eh |
| Nuclear Repulsion | 382.13971372 | Eh |
| Electronic Energy | -693.22920871 | Eh |
| One Electron Energy | -1164.33003326 | Eh |
| Two Electron Energy | 471.10082456 | Eh |
| Potential Energy | -621.03838133 | Eh |
| Kinetic Energy | 309.94888634 | Eh |
| Virial Ratio | 2.00367999 | |
| MP2 Energy | -311.75609965 | Eh |
| Dispersion correction | -0.014424110 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00037 | -0.21648 | -0.21685 |
| y | 0.21090 | 0.14293 | 0.35383 |
| z | 0.10961 | -0.18074 | -0.07112 |
| μ [Debye] | 1.07022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.08949499 | Eh |
| Final Single Point Energy | -311.77052376 | |
| Nuclear Repulsion | 382.13971372 | Eh |
| MP2 Energy | -311.75609965 | Eh |
| Dispersion correction | -0.014424110 | Eh |
Report data
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