GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_81 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326356 |
| 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 | 1.496345 |
| C1 | H2 | 1.095193 |
| C1 | H19 | 1.095782 |
| C1 | C3 | 1.568217 |
| C3 | H4 | 1.093382 |
| C3 | H16 | 1.094822 |
| C3 | C5 | 1.520570 |
| C5 | H21 | 1.091406 |
| C5 | C6 | 1.354596 |
| C6 | C7 | 1.493059 |
| C6 | H15 | 1.091065 |
| C7 | C10 | 1.563450 |
| C7 | H8 | 1.095033 |
| C7 | H9 | 1.094930 |
| C10 | H12 | 1.093741 |
| C10 | H11 | 1.096373 |
| C10 | C13 | 1.571893 |
| C13 | H17 | 1.093102 |
| C13 | H20 | 1.108150 |
| C13 | C14 | 1.461746 |
| C14 | H18 | 1.094557 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.06221644 | Eh |
| Nuclear Repulsion | 381.07291857 | Eh |
| Electronic Energy | -693.13513501 | Eh |
| One Electron Energy | -1163.17131096 | Eh |
| Two Electron Energy | 470.03617594 | Eh |
| Potential Energy | -622.22083369 | Eh |
| Kinetic Energy | 310.15861725 | Eh |
| Virial Ratio | 2.00613750 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.50993 | -0.86659 | -0.35667 |
| y | 1.92134 | -1.07862 | 0.84273 |
| z | 0.14750 | -0.27074 | -0.12323 |
| μ [Debye] | 2.34698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.06221644 | Eh |
| Final Single Point Energy | -312.06221644 | |
| Nuclear Repulsion | 381.07291857 | Eh |
Report data
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