GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86_def2-TZVP_irc_point_36 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325090 |
| 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 | 1.432388 |
| C1 | H2 | 1.093162 |
| C1 | H19 | 1.089784 |
| C1 | C3 | 1.730935 |
| C3 | H4 | 1.092507 |
| C3 | H16 | 1.090814 |
| C3 | C5 | 1.489116 |
| C5 | H21 | 1.090966 |
| C5 | C6 | 1.358192 |
| C6 | C7 | 1.506186 |
| C6 | H15 | 1.094588 |
| C7 | C10 | 1.596443 |
| C7 | H8 | 1.095565 |
| C7 | H9 | 1.092781 |
| C10 | C13 | 1.548734 |
| C10 | H12 | 1.092535 |
| C10 | H11 | 1.095193 |
| C13 | H17 | 1.098320 |
| C13 | H20 | 1.105584 |
| C13 | C14 | 1.456345 |
| C14 | H18 | 1.093651 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.11461828 | Eh |
| Nuclear Repulsion | 380.22252845 | Eh |
| Electronic Energy | -691.33714673 | Eh |
| One Electron Energy | -1160.79639451 | Eh |
| Two Electron Energy | 469.45924778 | Eh |
| Potential Energy | -621.10394231 | Eh |
| Kinetic Energy | 309.98932403 | Eh |
| Virial Ratio | 2.00363011 | |
| MP2 Energy | -311.80130974 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.10252 | -0.96669 | -0.86417 |
| y | 1.11381 | 0.02468 | 1.13848 |
| z | 0.41744 | -0.55408 | -0.13665 |
| μ [Debye] | 3.64960 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.11461828 | Eh |
| Final Single Point Energy | -311.80130974 | |
| Nuclear Repulsion | 380.22252845 | Eh |
| MP2 Energy | -311.80130974 | Eh |
Report data
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