GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86_def2-TZVP_irc_point_10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324696 |
| 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 | 1.511627 |
| C1 | H2 | 1.094288 |
| C1 | H19 | 1.091447 |
| C1 | C3 | 1.629193 |
| C3 | H4 | 1.091413 |
| C3 | H16 | 1.094610 |
| C3 | C5 | 1.523302 |
| C5 | H17 | 1.433483 |
| C5 | H21 | 1.092932 |
| C5 | C6 | 1.375288 |
| C6 | C7 | 1.513080 |
| C6 | H15 | 1.093885 |
| C7 | C10 | 1.625445 |
| C7 | H8 | 1.094304 |
| C7 | H9 | 1.091479 |
| C10 | C13 | 1.525102 |
| C10 | H12 | 1.091480 |
| C10 | H11 | 1.094662 |
| C13 | H17 | 1.420567 |
| C13 | H20 | 1.092996 |
| C13 | C14 | 1.375606 |
| C14 | H18 | 1.093652 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.10421086 | Eh |
| Nuclear Repulsion | 382.84391369 | Eh |
| Electronic Energy | -693.94812456 | Eh |
| One Electron Energy | -1165.58784049 | Eh |
| Two Electron Energy | 471.63971593 | Eh |
| Potential Energy | -621.03985626 | Eh |
| Kinetic Energy | 309.93564540 | Eh |
| Virial Ratio | 2.00377035 | |
| MP2 Energy | -311.80047942 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00488 | -0.00406 | -0.00893 |
| y | 0.00282 | -0.00319 | -0.00037 |
| z | -0.07285 | 0.04246 | -0.03038 |
| μ [Debye] | 0.08050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.10421086 | Eh |
| Final Single Point Energy | -311.80047942 | |
| Nuclear Repulsion | 382.84391369 | Eh |
| MP2 Energy | -311.80047942 | Eh |
Report data
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