GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_25 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325515 |
| 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 | 1.466038 |
| C1 | H2 | 1.093708 |
| C1 | H19 | 1.090581 |
| C1 | C3 | 1.683750 |
| C3 | H4 | 1.092243 |
| C3 | H16 | 1.092431 |
| C3 | C5 | 1.505217 |
| C5 | H21 | 1.092176 |
| C5 | C6 | 1.369068 |
| C6 | C7 | 1.505166 |
| C6 | H15 | 1.094560 |
| C7 | C10 | 1.613036 |
| C7 | H8 | 1.095197 |
| C7 | H9 | 1.092106 |
| C10 | C13 | 1.540462 |
| C10 | H12 | 1.091751 |
| C10 | H11 | 1.095020 |
| C13 | H17 | 1.176720 |
| C13 | H20 | 1.097190 |
| C13 | C14 | 1.419194 |
| C14 | H18 | 1.094354 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.00927709 | Eh |
| Nuclear Repulsion | 381.40577174 | Eh |
| Electronic Energy | -693.41504883 | Eh |
| One Electron Energy | -1163.55764092 | Eh |
| Two Electron Energy | 470.14259209 | Eh |
| Potential Energy | -621.60869376 | Eh |
| Kinetic Energy | 309.59941667 | Eh |
| Virial Ratio | 2.00778380 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.03019 | -0.44449 | -0.41429 |
| y | 0.48543 | 0.04654 | 0.53197 |
| z | 0.26865 | -0.29740 | -0.02875 |
| μ [Debye] | 1.71540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.00927709 | Eh |
| Final Single Point Energy | -312.00927709 | |
| Nuclear Repulsion | 381.40577174 | Eh |
Report data
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