GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86-D3BJ_def2-TZVP_irc_point_14 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327278 |
| 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 | 1.503843 |
| C1 | H2 | 1.094154 |
| C1 | H19 | 1.091298 |
| C1 | C3 | 1.636759 |
| C3 | H4 | 1.091415 |
| C3 | H16 | 1.094467 |
| C3 | C5 | 1.523222 |
| C5 | H17 | 1.431319 |
| C5 | H21 | 1.092637 |
| C5 | C6 | 1.375620 |
| C6 | C7 | 1.508422 |
| C6 | H15 | 1.094183 |
| C7 | C10 | 1.624721 |
| C7 | H8 | 1.094294 |
| C7 | H9 | 1.091492 |
| C10 | C13 | 1.529175 |
| C10 | H12 | 1.091466 |
| C10 | H11 | 1.094713 |
| C13 | H17 | 1.372692 |
| C13 | H20 | 1.093286 |
| C13 | C14 | 1.379865 |
| C14 | H18 | 1.093929 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.09412849 | Eh |
| Nuclear Repulsion | 382.71511924 | Eh |
| Electronic Energy | -693.80924772 | Eh |
| One Electron Energy | -1165.37781314 | Eh |
| Two Electron Energy | 471.56856542 | Eh |
| Potential Energy | -621.05062036 | Eh |
| Kinetic Energy | 309.95649188 | Eh |
| Virial Ratio | 2.00367031 | |
| MP2 Energy | -311.76049405 | Eh |
| Dispersion correction | -0.014307163 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00945 | -0.02733 | -0.03677 |
| y | 0.03412 | 0.02280 | 0.05692 |
| z | -0.03816 | -0.00621 | -0.04437 |
| μ [Debye] | 0.20590 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.09412849 | Eh |
| Final Single Point Energy | -311.77480121 | |
| Nuclear Repulsion | 382.71511924 | Eh |
| MP2 Energy | -311.76049405 | Eh |
| Dispersion correction | -0.014307163 | Eh |
Report data
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