GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325093 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.518709 |
| C1 | H2 | 1.094581 |
| C1 | H19 | 1.091437 |
| C1 | C3 | 1.626275 |
| C3 | C5 | 1.519232 |
| C3 | H16 | 1.094541 |
| C3 | H4 | 1.091570 |
| C5 | H21 | 1.093990 |
| C5 | C6 | 1.374033 |
| C6 | C7 | 1.519206 |
| C6 | H15 | 1.093463 |
| C7 | C10 | 1.625223 |
| C7 | H8 | 1.094624 |
| C7 | H9 | 1.091534 |
| C10 | H12 | 1.091614 |
| C10 | H11 | 1.094621 |
| C10 | C13 | 1.519576 |
| C13 | H20 | 1.090585 |
| C13 | C14 | 1.375045 |
| C14 | H18 | 1.093146 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18471417 | Eh |
| Nuclear Repulsion | 382.90672897 | Eh |
| Electronic Energy | -695.09144315 | Eh |
| One Electron Energy | -1166.31359940 | Eh |
| Two Electron Energy | 471.22215626 | Eh |
| Potential Energy | -622.13394391 | Eh |
| Kinetic Energy | 309.94922974 | Eh |
| Virial Ratio | 2.00721242 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00139 | -0.00272 | -0.00133 |
| y | 0.00760 | 0.00299 | 0.01060 |
| z | 0.00074 | -0.00200 | -0.00126 |
| μ [Debye] | 0.02734 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18471417 | Eh |
| Final Single Point Energy | -312.18471417 | |
| Nuclear Repulsion | 382.90672897 | Eh |
Report data
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