GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_49 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326877 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.415068 |
| C1 | H2 | 1.092611 |
| C1 | H19 | 1.089110 |
| C1 | C3 | 1.764824 |
| C3 | H4 | 1.092019 |
| C3 | H16 | 1.090552 |
| C3 | C5 | 1.487199 |
| C5 | H21 | 1.089241 |
| C5 | C6 | 1.346475 |
| C6 | C7 | 1.503578 |
| C6 | H15 | 1.094660 |
| C7 | C10 | 1.569350 |
| C7 | H8 | 1.095283 |
| C7 | H9 | 1.093449 |
| C10 | C13 | 1.563501 |
| C10 | H12 | 1.093215 |
| C10 | H11 | 1.095623 |
| C13 | H17 | 1.093137 |
| C13 | H20 | 1.112103 |
| C13 | C14 | 1.468353 |
| C14 | H18 | 1.093541 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.03836645 | Eh |
| Nuclear Repulsion | 379.26048563 | Eh |
| Electronic Energy | -691.29885208 | Eh |
| One Electron Energy | -1159.59332087 | Eh |
| Two Electron Energy | 468.29446879 | Eh |
| Potential Energy | -622.20829786 | Eh |
| Kinetic Energy | 310.16993141 | Eh |
| Virial Ratio | 2.00602391 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.19927 | -1.04584 | -0.84657 |
| y | 1.76794 | -0.61444 | 1.15349 |
| z | 0.34331 | -0.46652 | -0.12322 |
| μ [Debye] | 3.65030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.03836645 | Eh |
| Final Single Point Energy | -312.03836645 | |
| Nuclear Repulsion | 379.26048563 | Eh |
Report data
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