GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86_def2-TZVP_irc_point_45 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327494 |
| 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 | 1.415992 |
| C1 | H2 | 1.092651 |
| C1 | H19 | 1.089078 |
| C1 | C3 | 1.762152 |
| C3 | H4 | 1.092044 |
| C3 | H16 | 1.090396 |
| C3 | C5 | 1.485171 |
| C5 | H21 | 1.089533 |
| C5 | C6 | 1.349762 |
| C6 | C7 | 1.505153 |
| C6 | H15 | 1.094668 |
| C7 | C10 | 1.577451 |
| C7 | H8 | 1.095390 |
| C7 | H9 | 1.093204 |
| C10 | C13 | 1.558274 |
| C10 | H12 | 1.093151 |
| C10 | H11 | 1.095489 |
| C13 | H17 | 1.094493 |
| C13 | H20 | 1.109958 |
| C13 | C14 | 1.469916 |
| C14 | H18 | 1.093518 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.13087865 | Eh |
| Nuclear Repulsion | 379.49341122 | Eh |
| Electronic Energy | -690.62428987 | Eh |
| One Electron Energy | -1159.41252128 | Eh |
| Two Electron Energy | 468.78823140 | Eh |
| Potential Energy | -621.12632706 | Eh |
| Kinetic Energy | 309.99544840 | Eh |
| Virial Ratio | 2.00366273 | |
| MP2 Energy | -311.81446887 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.16485 | -1.07639 | -0.91154 |
| y | 1.59914 | -0.37296 | 1.22618 |
| z | 0.39145 | -0.56886 | -0.17741 |
| μ [Debye] | 3.90966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.13087865 | Eh |
| Final Single Point Energy | -311.81446887 | |
| Nuclear Repulsion | 379.49341122 | Eh |
| MP2 Energy | -311.81446887 | Eh |
Report data
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