GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_92 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324348 |
| 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 | 1.508785 |
| C1 | H2 | 1.094075 |
| C1 | H19 | 1.096047 |
| C1 | C3 | 1.559760 |
| C3 | C5 | 1.516653 |
| C3 | H16 | 1.094601 |
| C3 | H4 | 1.092517 |
| C5 | H21 | 1.091646 |
| C5 | C6 | 1.362814 |
| C6 | C7 | 1.492585 |
| C6 | H15 | 1.090101 |
| C7 | C10 | 1.565192 |
| C7 | H8 | 1.095163 |
| C7 | H9 | 1.094212 |
| C10 | H12 | 1.093576 |
| C10 | H11 | 1.096607 |
| C10 | C13 | 1.559689 |
| C13 | H17 | 1.093931 |
| C13 | H20 | 1.105993 |
| C13 | C14 | 1.472072 |
| C14 | H18 | 1.093688 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.24364773 | Eh |
| Nuclear Repulsion | 382.67127351 | Eh |
| Electronic Energy | -694.91492123 | Eh |
| One Electron Energy | -1166.33855089 | Eh |
| Two Electron Energy | 471.42362965 | Eh |
| Potential Energy | -622.77742140 | Eh |
| Kinetic Energy | 310.53377368 | Eh |
| Virial Ratio | 2.00550624 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.54986 | -0.82479 | -0.27493 |
| y | 1.87905 | -1.35196 | 0.52709 |
| z | 0.16022 | -0.28756 | -0.12734 |
| μ [Debye] | 1.54533 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.24364773 | Eh |
| Final Single Point Energy | -312.24364773 | |
| Nuclear Repulsion | 382.67127351 | Eh |
Report data
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