GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86_def2-TZVP_irc_point_116 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326593 |
| 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 | 1.542677 |
| C1 | H2 | 1.093240 |
| C1 | H19 | 1.093520 |
| C1 | C3 | 1.553664 |
| C3 | C5 | 1.515662 |
| C3 | H16 | 1.093613 |
| C3 | H4 | 1.090543 |
| C5 | H21 | 1.090791 |
| C5 | C6 | 1.382316 |
| C6 | H15 | 1.089401 |
| C6 | C7 | 1.494855 |
| C7 | C10 | 1.568555 |
| C7 | H9 | 1.093127 |
| C7 | H8 | 1.095201 |
| C10 | C13 | 1.540962 |
| C10 | H11 | 1.096021 |
| C10 | H12 | 1.093136 |
| C13 | H17 | 1.095209 |
| C13 | H20 | 1.099516 |
| C13 | C14 | 1.502377 |
| C14 | H18 | 1.093379 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.18544504 | Eh |
| Nuclear Repulsion | 387.08395102 | Eh |
| Electronic Energy | -698.26939606 | Eh |
| One Electron Energy | -1174.38498028 | Eh |
| Two Electron Energy | 476.11558422 | Eh |
| Potential Energy | -621.21546678 | Eh |
| Kinetic Energy | 310.03002173 | Eh |
| Virial Ratio | 2.00372681 | |
| MP2 Energy | -311.87038962 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55382 | -0.68087 | -0.12705 |
| y | 1.84712 | -1.93640 | -0.08928 |
| z | 0.20763 | -0.40836 | -0.20073 |
| μ [Debye] | 0.64506 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.18544504 | Eh |
| Final Single Point Energy | -311.87038962 | |
| Nuclear Repulsion | 387.08395102 | Eh |
| MP2 Energy | -311.87038962 | Eh |
Report data
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