GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86-D3BJ_def2-TZVP_irc_point_100 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326575 |
| 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 | 1.517865 |
| C1 | H2 | 1.093646 |
| C1 | H19 | 1.095533 |
| C1 | C3 | 1.556587 |
| C3 | C5 | 1.514563 |
| C3 | H16 | 1.094321 |
| C3 | H4 | 1.091810 |
| C5 | H21 | 1.091544 |
| C5 | C6 | 1.369048 |
| C6 | H15 | 1.089746 |
| C6 | C7 | 1.492499 |
| C7 | C10 | 1.566873 |
| C7 | H9 | 1.093725 |
| C7 | H8 | 1.095187 |
| C10 | H12 | 1.093367 |
| C10 | H11 | 1.096562 |
| C10 | C13 | 1.551607 |
| C13 | H17 | 1.094429 |
| C13 | H20 | 1.104065 |
| C13 | C14 | 1.481176 |
| C14 | H18 | 1.093019 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.16698210 | Eh |
| Nuclear Repulsion | 384.06534741 | Eh |
| Electronic Energy | -695.23232950 | Eh |
| One Electron Energy | -1168.45204974 | Eh |
| Two Electron Energy | 473.21972024 | Eh |
| Potential Energy | -621.19460548 | Eh |
| Kinetic Energy | 310.02762338 | Eh |
| Virial Ratio | 2.00367502 | |
| MP2 Energy | -311.8217566 | Eh |
| Dispersion correction | -0.014222148 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56195 | -0.85397 | -0.29202 |
| y | 1.86114 | -1.48514 | 0.37600 |
| z | 0.17409 | -0.34719 | -0.17309 |
| μ [Debye] | 1.28760 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.1669821 | Eh |
| Final Single Point Energy | -311.83597874 | |
| Nuclear Repulsion | 384.06534741 | Eh |
| MP2 Energy | -311.8217566 | Eh |
| Dispersion correction | -0.014222148 | Eh |
Report data
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