GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_26 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327346 |
| 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 | 1.462741 |
| C1 | H2 | 1.093669 |
| C1 | H19 | 1.090526 |
| C1 | C3 | 1.687988 |
| C3 | H4 | 1.092312 |
| C3 | H16 | 1.092234 |
| C3 | C5 | 1.503486 |
| C5 | H21 | 1.092143 |
| C5 | C6 | 1.368190 |
| C6 | C7 | 1.505220 |
| C6 | H15 | 1.094543 |
| C7 | C10 | 1.611784 |
| C7 | H8 | 1.095270 |
| C7 | H9 | 1.092175 |
| C10 | C13 | 1.541113 |
| C10 | H12 | 1.091816 |
| C10 | H11 | 1.095031 |
| C13 | H17 | 1.165817 |
| C13 | H20 | 1.097791 |
| C13 | C14 | 1.422916 |
| C14 | H18 | 1.094286 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.00945778 | Eh |
| Nuclear Repulsion | 381.28583886 | Eh |
| Electronic Energy | -693.29529664 | Eh |
| One Electron Energy | -1163.33895693 | Eh |
| Two Electron Energy | 470.04366029 | Eh |
| Potential Energy | -621.61196081 | Eh |
| Kinetic Energy | 309.60250303 | Eh |
| Virial Ratio | 2.00777434 | |
| Dispersion correction | -0.019199833 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.03627 | -0.49098 | -0.45471 |
| y | 0.53777 | 0.03744 | 0.57521 |
| z | 0.29124 | -0.32049 | -0.02925 |
| μ [Debye] | 1.86520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.00945778 | Eh |
| Final Single Point Energy | -312.02865761 | |
| Nuclear Repulsion | 381.28583886 | Eh |
| Dispersion correction | -0.019199833 | Eh |
Report data
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