GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86-D3BJ_def2-TZVP_irc_point_41 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324463 |
| 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 | 1.421211 |
| C1 | H2 | 1.092840 |
| C1 | H19 | 1.089312 |
| C1 | C3 | 1.750681 |
| C3 | H4 | 1.092219 |
| C3 | H16 | 1.090457 |
| C3 | C5 | 1.485576 |
| C5 | H21 | 1.090081 |
| C5 | C6 | 1.353320 |
| C6 | C7 | 1.505972 |
| C6 | H15 | 1.094648 |
| C7 | C10 | 1.586338 |
| C7 | H8 | 1.095487 |
| C7 | H9 | 1.093011 |
| C10 | C13 | 1.553570 |
| C10 | H12 | 1.092943 |
| C10 | H11 | 1.095294 |
| C13 | H17 | 1.098947 |
| C13 | H20 | 1.104365 |
| C13 | C14 | 1.466646 |
| C14 | H18 | 1.093932 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.11612316 | Eh |
| Nuclear Repulsion | 379.77163764 | Eh |
| Electronic Energy | -690.88776080 | Eh |
| One Electron Energy | -1159.95820205 | Eh |
| Two Electron Energy | 469.07044125 | Eh |
| Potential Energy | -621.12946866 | Eh |
| Kinetic Energy | 310.01334550 | Eh |
| Virial Ratio | 2.00355719 | |
| MP2 Energy | -311.77199743 | Eh |
| Dispersion correction | -0.014269176 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.13460 | -1.04154 | -0.90694 |
| y | 1.39094 | -0.20393 | 1.18700 |
| z | 0.42216 | -0.57939 | -0.15723 |
| μ [Debye] | 3.81798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.11612316 | Eh |
| Final Single Point Energy | -311.7862666 | |
| Nuclear Repulsion | 379.77163764 | Eh |
| MP2 Energy | -311.77199743 | Eh |
| Dispersion correction | -0.014269176 | Eh |
Report data
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