GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86_def2-TZVP_irc_point_107 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324315 |
| 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 | 1.527286 |
| C1 | H2 | 1.093435 |
| C1 | H19 | 1.094725 |
| C1 | C3 | 1.554954 |
| C3 | C5 | 1.513979 |
| C3 | H16 | 1.094009 |
| C3 | H4 | 1.091196 |
| C5 | H21 | 1.091276 |
| C5 | C6 | 1.374735 |
| C6 | H15 | 1.089593 |
| C6 | C7 | 1.492688 |
| C7 | C10 | 1.568207 |
| C7 | H9 | 1.093388 |
| C7 | H8 | 1.095174 |
| C10 | C13 | 1.545786 |
| C10 | H11 | 1.096364 |
| C10 | H12 | 1.093192 |
| C13 | H17 | 1.094803 |
| C13 | H20 | 1.102109 |
| C13 | C14 | 1.490340 |
| C14 | H18 | 1.092926 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.18084245 | Eh |
| Nuclear Repulsion | 385.39946110 | Eh |
| Electronic Energy | -696.58030355 | Eh |
| One Electron Energy | -1171.06813403 | Eh |
| Two Electron Energy | 474.48783048 | Eh |
| Potential Energy | -621.19555454 | Eh |
| Kinetic Energy | 310.01471209 | Eh |
| Virial Ratio | 2.00376153 | |
| MP2 Energy | -311.86544502 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56226 | -0.77193 | -0.20967 |
| y | 1.85430 | -1.70535 | 0.14895 |
| z | 0.18704 | -0.37187 | -0.18483 |
| μ [Debye] | 0.80504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.18084245 | Eh |
| Final Single Point Energy | -311.86544502 | |
| Nuclear Repulsion | 385.3994611 | Eh |
| MP2 Energy | -311.86544502 | Eh |
Report data
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